FRANCESCO MAURI

Full professor

email: francesco.mauri@uniroma1.it
phone:




Research products

11573/1701121 - 2024 - Infrared Resonance Raman of Bilayer Graphene: Signatures of Massive Fermions and Band Structure on the 2D Peak
Graziotto, Lorenzo; Macheda, Francesco; Venanzi, Tommaso; Marchese, Guglielmo; Sotgiu, Simone; Ouaj, Taoufiq; Stellino, Elena; Fasolato, Claudia; Postorino, Paolo; Metzelaars, Marvin; Kögerler, Paul; Beschoten, Bernd; Calandra, Matteo; Ortolani, Michele; Stampfer, Christoph; Mauri, Francesco; Baldassarre, Leonetta - 01a Articolo in rivista
paper: NANO LETTERS (Washington, DC : American Chemical Society, c2001-) pp. - - issn: 1530-6984 - wos: (0) - scopus: (0)

11573/1693566 - 2023 - Electron-phonon interaction and phonon frequencies in two-dimensional doped semiconductors
Macheda, Francesco; Sohier, Thibault; Barone, Paolo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (College Park, Md.: American Physical Society, 1998-) pp. - - issn: 2469-9969 - wos: WOS:000962280500002 (2) - scopus: 2-s2.0-85151243988 (3)

11573/1693576 - 2023 - Born effective charges and vibrational spectra in superconducting and bad conducting metals
Marchese, G.; Macheda, F.; Binci, L.; Calandra, M.; Barone, P.; Mauri, F. - 01a Articolo in rivista
paper: NATURE PHYSICS (npg: nature publishing group) pp. 88-94 - issn: 1745-2473 - wos: (0) - scopus: 2-s2.0-85174939796 (0)

11573/1693578 - 2023 - epiq: An open-source software for the calculation of electron-phonon interaction related properties
Marini, Giovanni; Marchese, Guglielmo; Profeta, Gianni; Sjakste, Jelena; Macheda, Francesco; Vast, Nathalie; Mauri, Francesco; Calandra, Matteo - 01a Articolo in rivista
paper: COMPUTER PHYSICS COMMUNICATIONS (Amsterdam: Elsevier BV) pp. - - issn: 0010-4655 - wos: WOS:001102536700001 (0) - scopus: 2-s2.0-85174812925 (0)

11573/1683789 - 2023 - Quantum phase diagram of high-pressure hydrogen
Monacelli, Lorenzo; Casula, Michele; Nakano, Kousuke; Sorella, Sandro; Mauri, Francesco - 01a Articolo in rivista
paper: NATURE PHYSICS (npg: nature publishing group) pp. 845-850 - issn: 1745-2473 - wos: WOS:000948647800003 (2) - scopus: 2-s2.0-85149907166 (5)

11573/1683018 - 2023 - Wigner Gaussian dynamics: simulating the anharmonic and quantum ionic motion
Siciliano, Antonio; Monacelli, Lorenzo; Caldarelli, Giovanni; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000995751100004 (0) - scopus: 2-s2.0-85161158677 (0)

11573/1693570 - 2023 - Thermal conductivity of glasses: first-principles theory and applications
Simoncelli, Michele; Mauri, Francesco; Marzari, Nicola - 01a Articolo in rivista
paper: NPJ COMPUTATIONAL MATERIALS (London : Nature Publishing Group) pp. - - issn: 2057-3960 - wos: WOS:001010805200001 (1) - scopus: 2-s2.0-85162086337 (3)

11573/1692276 - 2023 - Probing Enhanced Electron-Phonon Coupling in Graphene by Infrared Resonance Raman Spectroscopy
Venanzi, T.; Graziotto, L.; Macheda, F.; Sotgiu, S.; Ouaj, T.; Stellino, E.; Fasolato, C.; Postorino, P.; Miseikis, V.; Metzelaars, M.; Kogerler, P.; Beschoten, B.; Coletti, C.; Roddaro, S.; Calandra, M.; Ortolani, M.; Stampfer, C.; Mauri, F.; Baldassarre, L. - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 256901- - issn: 1079-7114 - wos: WOS:001026290400003 (2) - scopus: 2-s2.0-85164246328 (3)

11573/1656646 - 2022 - Excitonic-insulator instability and Peierls distortion in one-dimensional semimetals
Barborini, M.; Calandra, M.; Mauri, F.; Wirtz, L.; Cudazzo, P. - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (College Park, Md.: American Physical Society, 1998-) pp. - - issn: 2469-9969 - wos: WOS:000754616400001 (0) - scopus: 2-s2.0-85125206968 (1)

11573/1656647 - 2022 - Many-body Green's function approach to lattice thermal transport
Caldarelli, G.; Simoncelli, M.; Marzari, N.; Mauri, F.; Benfatto, L. - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (College Park, Md.: American Physical Society, 1998-) pp. - - issn: 2469-9969 - wos: WOS:000835317600002 (20) - scopus: 2-s2.0-85135691022 (22)

11573/1656649 - 2022 - Gate-Tunable Magnetism and Giant Magnetoresistance in Suspended Rhombohedral-Stacked Few-Layer Graphene
Lee, Y.; Che, S.; Velasco, J.; Gao, X.; Shi, Y.; Tran, D.; Baima, J.; Mauri, F.; Calandra, M.; Bockrath, M.; Lau, C. N. - 01a Articolo in rivista
paper: NANO LETTERS (Washington, DC : American Chemical Society, 2000-) pp. 5094-5099 - issn: 1530-6992 - wos: WOS:000821930800001 (6) - scopus: 2-s2.0-85133979189 (7)

11573/1693575 - 2022 - Electron-Phonon Interaction and Longitudinal-Transverse Phonon Splitting in Doped Semiconductors
Macheda, Francesco; Barone, Paolo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 185902- - issn: 0031-9007 - wos: WOS:000898704000009 (5) - scopus: 2-s2.0-85141562074 (6)

11573/1656197 - 2022 - Nonperturbative Green's function method to determine the electronic spectral function due to electron-phonon interactions: Application to a graphene model from weak to strong coupling
Nery, J. P.; Mauri, F. - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (College Park, Md.: American Physical Society, 1998-) pp. - - issn: 2469-9969 - wos: WOS:000823819500003 (0) - scopus: 2-s2.0-85133724327 (0)

11573/1693569 - 2022 - Wigner Formulation of Thermal Transport in Solids
Simoncelli, Michele; Marzari, Nicola; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. X (College Park, Md. : American Physical Society) pp. - - issn: 2160-3308 - wos: WOS:000885293700001 (24) - scopus: 2-s2.0-85141921867 (25)

11573/1656193 - 2021 - First-principles theory of infrared vibrational spectroscopy of metals and semimetals: Application to graphite
Binci, L.; Barone, P.; Mauri, F. - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (College Park, Md.: American Physical Society, 1998-) pp. - - issn: 2469-9969 - wos: WOS:000646308400003 (7) - scopus: 2-s2.0-85104378943 (8)

11573/1656192 - 2021 - Intrinsic Vibrational Angular Momentum from Nonadiabatic Effects in Noncollinear Magnetic Molecules
Bistoni, O.; Mauri, F.; Calandra, M. - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1079-7114 - wos: WOS:000661896800014 (5) - scopus: 2-s2.0-85108021644 (7)

11573/1611504 - 2021 - The microscopic origin of the anomalous isotopic properties of ice relies on the strong quantum anharmonic regime of atomic vibration
Cherubini, M.; Monacelli, L.; Mauri, F. - 01a Articolo in rivista
paper: THE JOURNAL OF CHEMICAL PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0021-9606 - wos: WOS:000718335800006 (7) - scopus: 2-s2.0-85119371489 (7)

11573/1544711 - 2021 - van der Waals driven anharmonic melting of the 3D charge density wave in VSe2
Diego, Josu; Said, A. H.; Mahatha, S. K.; Bianco, Raffaello; Monacelli, Lorenzo; Calandra, Matteo; Mauri, Francesco; Rossnagel, K.; Errea, Ion; Blanco-Canosa, S. - 01a Articolo in rivista
paper: NATURE COMMUNICATIONS (London: Nature Publishing Group) pp. - - issn: 2041-1723 - wos: WOS:000614030900006 (23) - scopus: 2-s2.0-85099807073 (26)

11573/1544713 - 2021 - Electronic structure of TiSe2 from a quasi-self-consistent G(0)W(0) approach
Hellgren, Maria; Baguet, Lucas; Calandra, Matteo; Mauri, Francesco; Wirtz, Ludger - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000613520000001 (8) - scopus: 2-s2.0-85100638752 (8)

11573/1656194 - 2021 - The stochastic self-consistent harmonic approximation: Calculating vibrational properties of materials with full quantum and anharmonic effects
Monacelli, L.; Bianco, R.; Cherubini, M.; Calandra, M.; Errea, I.; Mauri, F. - 01a Articolo in rivista
paper: JOURNAL OF PHYSICS. CONDENSED MATTER (IOP Publishing Limited:Dirac House, Temple Back, Bristol BS1 6BE United Kingdom:011 44 117 9297481, EMAIL: custserv@iop.org, INTERNET: http://www.iop.org, Fax: 011 44 117 9294318) pp. - - issn: 0953-8984 - wos: WOS:000672956800001 (67) - scopus: 2-s2.0-85108185275 (72)

11573/1656196 - 2021 - Black metal hydrogen above 360 GPa driven by proton quantum fluctuations
Monacelli, L.; Errea, I.; Calandra, M.; Mauri, F. - 01a Articolo in rivista
paper: NATURE PHYSICS (London ; New York, NY : Nature Pub. Group) pp. 63-67 - issn: 1745-2481 - wos: WOS:000566887900003 (39) - scopus: 2-s2.0-85090300559 (39)

11573/1544707 - 2021 - Ab-initio energetics of graphite and multilayer graphene: stability of Bernal versus rhombohedral stacking
Nery, Jean Paul; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: 2D MATERIALS (Bristol : IOP Publishing Ltd) pp. - - issn: 2053-1583 - wos: WOS:000632365900001 (7) - scopus: 2-s2.0-85104188174 (5)

11573/1656195 - 2021 - Dominant Role of Quantum Anharmonicity in the Stability and Optical Properties of Infinite Linear Acetylenic Carbon Chains
Romanin, D.; Monacelli, L.; Bianco, R.; Errea, I.; Mauri, F.; Calandra, M. - 01a Articolo in rivista
paper: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS (Washington, DC: American Chemical Society) pp. 10339-10345 - issn: 1948-7185 - wos: WOS:000713423000013 (9) - scopus: 2-s2.0-85118800837 (10)

11573/1544705 - 2021 - Anomalous High-Temperature Superconductivity in YH6
Troyan, Ivan A.; Semenok, Dmitrii V.; Kvashnin, Alexander G.; Sadakov, Andrey V.; Sobolevskiy, Oleg A.; Pudalov, Vladimir M.; Ivanova, Anna G.; Prakapenka, Vitali B.; Greenberg, Eran; Gavriliuk, Alexander G.; Lyubutin, Igor S.; Struzhkin, Viktor V.; Bergara, Aitor; Errea, Ion; Bianco, Raffaello; Calandra, Matteo; Mauri, Francesco; Monacelli, Lorenzo; Akashi, Ryosuke; Oganov, Artem R. - 01a Articolo in rivista
paper: ADVANCED MATERIALS (Wiley-VCH Verlag GmBH:PO Box 101161, D 69451 Weinheim Germany:011 49 6201 606147, EMAIL: service@wiley-vch.de, INTERNET: http://www.wiley-vch.de, Fax: 011 49 6201 606328) pp. - - issn: 0935-9648 - wos: WOS:000626901900001 (170) - scopus: 2-s2.0-85102337429 (168)

11573/1520608 - 2020 - Weak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of NbSe2
Bianco, Raffaello; Monacelli, Lorenzo; Calandra, Matteo; Mauri, Francesco; Errea, Ion - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1079-7114 - wos: WOS:000564479100005 (34) - scopus: 2-s2.0-85091470309 (34)

11573/1541937 - 2020 - Hybrid-functional electronic structure of multilayer graphene
Campetella, Marco; Nguyen, Minh Gia Huy; Baima, Jacopo; Maschio, Lorenzo; Mauri, Francesco; Calandra, Matteo - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000529804400006 (6) - scopus: 2-s2.0-85084674125 (7)

11573/1541933 - 2020 - Long-Range Rhombohedral-Stacked Graphene through Shear
Nery, Jean Paul; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: NANO LETTERS (Washington, DC : American Chemical Society, c2001-) pp. {5017-5023} - issn: 1530-6984 - wos: WOS:000548893200042 (8) - scopus: 2-s2.0-85088207063 (9)

11573/1544691 - 2020 - Theory of the thickness dependence of the charge density wave transition in 1 T-TiTe2
Sky Zhou, Jianqiang; Bianco, Raffaello; Monacelli, Lorenzo; Errea, Ion; Mauri, Francesco; Calandra, Matteo - 01a Articolo in rivista
paper: 2D MATERIALS (Bristol : IOP Publishing Ltd) pp. - - issn: 2053-1583 - wos: WOS:000576306000001 (15) - scopus: 2-s2.0-85092550255 (16)

11573/1520610 - 2020 - Anharmonicity and Doping Melt the Charge Density Wave in Single-Layer TiSe2
Zhou, Jianqiang Sky; Monacelli, Lorenzo; Bianco, Raffaello; Errea, Ion; Mauri, Francesco; Calandra, Matteo - 01a Articolo in rivista
paper: NANO LETTERS (Washington, DC : American Chemical Society, c2001-) pp. {4809-4815} - issn: 1530-6984 - wos: WOS:000548893200015 (19) - scopus: 2-s2.0-85088208125 (23)

11573/1277486 - 2019 - Phonon Collapse and Second-Order Phase Transition in Thermoelectric SnSe
Aseginolaza, Unai; Bianco, Raffaello; Monacelli, Lorenzo; Paulatto, Lorenzo; Calandra, Matteo; Mauri, Francesco; Bergara, Aitor; Errea, Ion - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (Woodbury, NY : American Physical Society) pp. - - issn: 1092-0145 - wos: WOS:000459583400015 (78) - scopus: 2-s2.0-85062037942 (86)

11573/1336674 - 2019 - Strong anharmonicity and high thermoelectric efficiency in high-temperature SnS from first principles
Aseginolaza, Unai; Bianco, Raffaello; Monacelli, Lorenzo; Paulatto, Lorenzo; Calandra, Matteo; Mauri, Francesco; Bergara, Aitor; Ion Errea, And - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (College Park, Md.: American Physical Society, 1998-) pp. - - issn: 2469-9969 - wos: WOS:000502780200003 (21) - scopus: 2-s2.0-85077498942 (21)

11573/1277475 - 2019 - Quantum enhancement of charge density wave in NbS2 in the two-dimensional limit
Bianco, Raffaello; Errea, Ion; Monacelli, Lorenzo; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: NANO LETTERS (Washington, DC : American Chemical Society, c2001-) pp. 3098-3103 - issn: 1530-6984 - wos: WOS:000467781900042 (57) - scopus: 2-s2.0-85064348373 (55)

11573/1336138 - 2019 - Giant effective charges and piezoelectricity in gapped graphene
Bistoni, O.; Barone, P.; Cappelluti, E.; Benfatto, L.; Mauri, F. - 01a Articolo in rivista
paper: 2D MATERIALS (Bristol : IOP Publishing Ltd) pp. - - issn: 2053-1583 - wos: WOS:000475446600004 (20) - scopus: 2-s2.0-85071130147 (23)

11573/1277497 - 2019 - Ab initio study of the LiH phase diagram at extreme pressures and temperatures
Biswas, Sananda; Errea, Ion; Calandra, Matteo; Mauri, Francesco; Scandolo, Sandro - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, RAPID COMMUNICATIONS (College Park, MD : American Physical Society,) pp. - - issn: 1082-586X - wos: WOS:000456030100001 (4) - scopus: 2-s2.0-85060376548 (4)

11573/1336678 - 2019 - Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride
Errea, Ion; Belli, Francesco; Monacelli, Lorenzo; Sanna, Antonio; Koretsune, Takashi; Tadano, Terumasa; Bianco, Raffaello; Calandra, Matteo; Arita, Ryotaro; Mauri, Francesco; Flores-Livas, Jose A. - 01a Articolo in rivista
paper: NATURE (London: Nature Pubihing. Group-Springer Nature Limited -London : Macmillan, 1869- -New York, NY; Nature America Incorporated) pp. - - issn: 0028-0836 - wos: WOS:000529097800004 (111) - scopus: 2-s2.0-85079069658 (116)

11573/1336132 - 2019 - van der Waals forces stabilize low-energy polymorphism in B2O3: Implications for the crystallization anomaly
Ferlat, Guillaume; Hellgren, Maria; Coudert, Francois-Xavier; Hay, Henri; Mauri, Francesco; Casula, Michele - 01a Articolo in rivista
paper: PHYSICAL REVIEW MATERIALS (American Physical Society) pp. - - issn: 2475-9953 - wos: WOS:000470903800002 (7) - scopus: 2-s2.0-85067361516 (8)

11573/1688132 - 2019 - Raman spectroscopy of graphene under ultrafast laser excitation
Ferrante, C; Virga, A; Benfatto, L; Martinati, M; De Fazio, D; Sassi, U; Fasolato, C; Ott, Ak; Postorino, P; Yoon, D; Cerullo, G; Mauri, F; Ferrari, Ac; Scopigno, T - 04b Atto di convegno in volume
conference: XXI International Conference on Ultrafast Phenomena 2018 (UP 2018) (Hamburg, Germany)
book: XXI International Conference on Ultrafast Phenomena 2018 (UP 2018) - ()

11573/1277483 - 2019 - Optomechanical Measurement of Thermal Transport in Two-Dimensional MoSe2 Lattices
Morell, Nicolas; Tepsic, Slaven; Reserbat-Plantey, Antoine; Cepellotti, Andrea; Manca, Marco; Epstein, Itai; Isacsson, Andreas; Marie, Xavier; Mauri, Francesco; Bachtold, Adrian - 01a Articolo in rivista
paper: NANO LETTERS (Washington, DC : American Chemical Society, 2000-) pp. 3143-3150 - issn: 1530-6992 - wos: WOS:000467781900048 (39) - scopus: 2-s2.0-85064335187 (41)

11573/1336136 - 2019 - Quantum effects in muon spin spectroscopy within the stochastic self-consistent harmonic approximation
Onuorah, Ifeanyi John; Bonfa, Pietro; De Renzi, Roberto; Monacelli, Lorenzo; Mauri, Francesco; Calandra, Matteo; Errea, Ion - 01a Articolo in rivista
paper: PHYSICAL REVIEW MATERIALS (American Physical Society) pp. - - issn: 2475-9953 - wos: WOS:000476698900001 (8) - scopus: 2-s2.0-85073646270 (9)

11573/1336123 - 2019 - Electric field exfoliation and high-T-C superconductivity in field-effect hole-doped hydrogenated diamond (111)
Romanin, D.; Sohier, Th; Daghero, D.; Mauri, F.; Gonneili, R. S.; Calandra, M. - 01a Articolo in rivista
paper: APPLIED SURFACE SCIENCE (- Amsterdam: Elsevier - Amsterdam: North-Holland) pp. - - issn: 0169-4332 - wos: WOS:000488957400080 (8) - scopus: 2-s2.0-85071666541 (9)

11573/1336127 - 2019 - Position and momentum mapping of vibrations in graphene nanostructures
Senga, Ryosuke; Suenaga, Kazu; Barone, Paolo; Morishita, Shigeyuki; Mauri, Francesco; Pichler, Thomas - 01a Articolo in rivista
paper: NATURE ([London] : Nature Pub. Group) pp. 247-+ - issn: 1476-4687 - wos: WOS:000485415400052 (72) - scopus: 2-s2.0-85070822734 (78)

11573/1336129 - 2019 - Unified theory of thermal transport in crystals and glasses
Simoncelli, Michele; Marzari, Nicola; Mauri, Francesco - 01a Articolo in rivista
paper: NATURE PHYSICS (npg: nature publishing group) pp. 809-+ - issn: 1745-2473 - wos: WOS:000478082100028 (205) - scopus: 2-s2.0-85073648161 (221)

11573/1337328 - 2019 - Anharmonic melting of the charge density wave in single-layer TiSe2
Sky Zhou, Jianqiang; Monacelli, Lorenzo; Bianco, Raffaello; Errea, Ion; Mauri, Francesco; Calandra, Matteo - 01a Articolo in rivista
paper: ArXiv (Cornell University) pp. - - issn: - wos: (0) - scopus: (0)

11573/1159884 - 2018 - Field-effect-driven half-metallic multilayer graphene
Baima, Jacopo; Mauri, Francesco; Calandra, Matteo - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (College Park, Md.: American Physical Society, 1998-) pp. - - issn: 2469-9969 - wos: WOS:000441716400005 (8) - scopus: 2-s2.0-85051833524 (8)

11573/1159860 - 2018 - High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: structural and vibrational properties including quantum and anharmonic effects
Bianco, Raffaello; Errea, Ion; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (College Park, Md.: American Physical Society, 1998-) pp. - - issn: 2469-9969 - wos: WOS:000434628200001 (33) - scopus: 2-s2.0-85048438121 (37)

11573/1067934 - 2018 - Raman spectroscopy of graphene under ultrafast laser excitation
Ferrante, C.; Virga, A.; Benfatto, L.; Martinati, M.; De Fazio, D.; Sassi, U.; Fasolato, C.; Ott, A. K.; Postorino, P.; Yoon, D.; Cerullo, G.; Mauri, F.; Ferrari, A. C.; Scopigno, T. - 01a Articolo in rivista
paper: NATURE COMMUNICATIONS (London: Nature Publishing Group) pp. - - issn: 2041-1723 - wos: WOS:000422915700003 (50) - scopus: 2-s2.0-85040973749 (50)

11573/1159893 - 2018 - Flat electronic bands in long sequences of rhombohedral-stacked graphene
Henck, Hugo; Avila, Jose; Ben Aziza, Zeineb; Pierucci, ; Debora And, Baima; Jacopo, ; Pamuk, Betul; Chaste, Julien; Utt, ; Daniel And, Bartos; Miroslav, ; Nogajewski, Karol; Piot, ; Benjamin A., And Orlita; Milan, ; Potemski, Marek; Calandra, Matteo; Asensio, Maria C.; Mauri, Francesco; Faugeras, Clement; Ouerghi, Abdelkarim - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (College Park, Md.: American Physical Society, 1998-) pp. - - issn: 2469-9969 - wos: WOS:000436036700009 (44) - scopus: 2-s2.0-85049227823 (45)

11573/1159867 - 2018 - Hydrodynamic heat transport regime in bismuth: a theoretical viewpoint
Markov, Maxime; Sjakste, Jelena; Barbarino, Giuliana; Fugallo, Giorgia; Paulatto, Lorenzo; Lazzeri, Michele; Mauri, Francesco; Francesco And, Vast; Nathalie, - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (Woodbury, NY : American Physical Society) pp. - - issn: 1092-0145 - wos: WOS:000424968400003 (21) - scopus: 2-s2.0-85042157160 (21)

11573/1159888 - 2018 - Pressure and stress tensor of complex anharmonic crystals within the stochastic self-consistent harmonic approximation
Monacelli, Lorenzo; Errea, Ion; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (College Park, Md.: American Physical Society, 1998-) pp. - - issn: 2469-9969 - wos: WOS:000439787000002 (30) - scopus: 2-s2.0-85051441421 (31)

11573/1159871 - 2018 - Exchange enhancement of the electron - phonon interaction: the case of weakly doped two-dimensional multivalley semiconductors
Pamuk, Betul; Zoccante, Paolo; Baima, Jacopo; Mauri, Francesco; Calandra, Matteo - 01a Articolo in rivista
paper: JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN (Tokyo: Physical Society of Japan) pp. - - issn: 1347-4073 - wos: WOS:000425148600008 (0) - scopus: 2-s2.0-85043685412 (0)

11573/1067921 - 2018 - Strong anharmonicity in the phonon spectra of PbTe and SnTe from first principles
Ribeiro, Guilherme A. S.; Paulatto, Lorenzo; Bianco, Raffaello; Errea, Ion; Mauri, Francesco; Calandra, Matteo - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000419703500002 (57) - scopus: 2-s2.0-85041822333 (58)

11573/1067933 - 2018 - Energy relaxation mechanism of hot-electron ensembles in GaAs: Theoretical and experimental study of its temperature dependence
Sjakste, Jelena; Vast, Nathalie; Barbarino, Giuliana; Calandra, Matteo; Mauri, Francesco; Kanasaki, Junichi; Tanimura, Hiroshi; Tanimura, Katsumi - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000424190100001 (14) - scopus: 2-s2.0-85042150989 (16)

11573/1067929 - 2017 - Second-order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: theory and stochastic implementation
Bianco, Raffaello; Errea, Ion; Paulatto, Lorenzo; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000405697400001 (93) - scopus: 2-s2.0-85026488846 (92)

11573/1067925 - 2017 - Anharmonicity and the isotope effect in superconducting lithium at high pressures: a first-principles approach
Borinaga, Miguel; Aseginolaza, Unai; Errea, Ion; Calandra, Matteo; Mauri, Francesco; Bergara, Aitor - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000414667800005 (4) - scopus: 2-s2.0-85038874586 (4)

11573/1067932 - 2017 - X-ray magnetic and natural circular dichroism from first principles: Calculation of K- and L-1-edge spectra
Bouldi, N.; Vollmers, N. J.; Delpy-Laplanche, C. G.; Joly, Y.; Juhin, A.; Sainctavit, Ph.; Brouder, Ch.; Calandra, M.; Paulatto, L.; Mauri, F.; Gerstmann, U. - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000407778800002 (15) - scopus: 2-s2.0-85029669431 (16)

11573/1067926 - 2017 - First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3, and Ge2Sb2Te5
Campi, Davide; Paulatto, Lorenzo; Fugallo, Giorgia; Mauri, Francesco; Bernasconi, Marco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000400371800003 (84) - scopus: 2-s2.0-85010387202 (80)

11573/1067924 - 2017 - Advanced capabilities for materials modelling with QUANTUM ESPRESSO
Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Nardelli, M. Buongiorno; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; De Gironcoli, S.; Delugas, P.; Distasio, R. A.; J, R.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H-Y; Kokalj, A.; Kucukbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H-V; Otero-De-La-Roza, A.; Paulatto, L.; Ponce, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S. - 01a Articolo in rivista
paper: JOURNAL OF PHYSICS. CONDENSED MATTER (IOP Publishing Limited:Dirac House, Temple Back, Bristol BS1 6BE United Kingdom:011 44 117 9297481, EMAIL: custserv@iop.org, INTERNET: http://www.iop.org, Fax: 011 44 117 9294318) pp. - - issn: 0953-8984 - wos: WOS:000413705400001 (4666) - scopus: 2-s2.0-85036470554 (4700)

11573/1067922 - 2017 - Critical role of the exchange interaction for the electronic structure and charge-density-wave formation in TiSe2
Hellgren, Maria; Baima, Jacopo; Bianco, Raffaello; Calandra, Matteo; Mauri, Francesco; Wirtz, Ludger - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000413516800008 (51) - scopus: 2-s2.0-85032431859 (54)

11573/953416 - 2017 - Magnetic gap opening in rhombohedral-stacked multilayer graphene from first principles
Pamuk, Betul; Baima, Jacopo; Mauri, Francesco; Calandra, Matteo - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000394658900010 (35) - scopus: 2-s2.0-85014563200 (36)

11573/1067930 - 2017 - High-T-c superconductivity in weakly electron-doped HfNCl
Pamuk, Betul; Mauri, Francesco; Calandra, Matteo - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000416716800003 (6) - scopus: 2-s2.0-85027340033 (5)

11573/1067928 - 2017 - Density functional perturbation theory for gated two-dimensional heterostructures: theoretical developments and application to flexural phonons in graphene
Sohier, Thibault; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000408703600006 (185) - scopus: 2-s2.0-85028971690 (191)

11573/1067931 - 2017 - Breakdown of optical phonons' splitting in two-dimensional materials
Sohier, Thibault; Gibertini, Marco; Calandra, Matteo; Mauri, Francesco; Marzari, Nicola - 01a Articolo in rivista
paper: NANO LETTERS (Washington, DC : American Chemical Society, c2001-) pp. 3758-3763 - issn: 1530-6984 - wos: WOS:000403631600064 (113) - scopus: 2-s2.0-85020741829 (117)

11573/1067927 - 2017 - First-principles determination of the Raman fingerprint of rhombohedral graphite
Torche, Abderrezak; Mauri, Francesco; Charlier, Jean-Christophe; Calandra, Matteo - 01a Articolo in rivista
paper: PHYSICAL REVIEW MATERIALS (American Physical Society) pp. - - issn: 2475-9953 - wos: WOS:000416580200001 (20) - scopus: 2-s2.0-85049161998 (20)

11573/953421 - 2016 - Predicting the thermal conductivity in a graphene nanoflake from its response to a thermal impulse
Barbarino, Giuliana; Fugallo, Giorgia; Melis, Claudio; Mauri, Francesco; Colombo, Luciano - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000391013200007 (2) - scopus: 2-s2.0-85009735923 (2)

11573/953423 - 2016 - Anharmonic effects in atomic hydrogen: Superconductivity and lattice dynamical stability
Borinaga, Miguel; Errea, Ion; Calandra, Matteo; Mauri, Francesco; Bergara, Aitor - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000376244900002 (65) - scopus: 2-s2.0-84969262307 (65)

11573/953420 - 2016 - Anharmonic enhancement of superconductivity in metallic molecular Cmca-4 hydrogen at high pressure: a first-principles study
Borinaga, Miguel; Riego, P.; Leonardo, A.; Calandra, Matteo; Mauri, Francesco; Bergara, Aitor; Errea, Ion - 01a Articolo in rivista
paper: JOURNAL OF PHYSICS. CONDENSED MATTER (IOP Publishing Limited:Dirac House, Temple Back, Bristol BS1 6BE United Kingdom:011 44 117 9297481, EMAIL: custserv@iop.org, INTERNET: http://www.iop.org, Fax: 011 44 117 9294318) pp. - - issn: 0953-8984 - wos: WOS:000386037500001 (20) - scopus: 2-s2.0-84995387495 (22)

11573/866403 - 2016 - Determination of scattering time and of valley occupation in transition-metal dichalcogenides doped by field effect
Brumme, Thomas; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (College Park, Md.: American Physical Society, 1998-) pp. - - issn: 2469-9969 - wos: WOS:000370025100002 (8) - scopus: 2-s2.0-84958818621 (8)

11573/866400 - 2016 - Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system
Errea, Ion; Calandra, Matteo; Ickard, Chris J. P.; Nelson, Joseph R.; Needs, Richard J.; Li, Yinwei; Liu, Hanyu; Zhang, Yunwei; Ma, Yanming; Mauri, Francesco - 01a Articolo in rivista
paper: NATURE (London: Nature Pubihing. Group-Springer Nature Limited -London : Macmillan, 1869- -New York, NY; Nature America Incorporated) pp. 81-84 - issn: 0028-0836 - wos: WOS:000373555500037 (196) - scopus: 2-s2.0-84963610743 (198)

11573/953424 - 2016 - Dissociation products and structures of solid H2S at strong compression
Li, Yinwei; Wang, Lin; Liu, Hanyu; Zhang, Yunwei; Hao, Jian; Pickard, Chris J.; Nelson, Joseph R.; Needs, Richard J.; Li, Wentao; Huang, Yanwei; Errea, Ion; Calandra, Matteo; Mauri, Francesco; Ma, Yanming - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000367892600001 (106) - scopus: 2-s2.0-84955276127 (114)

11573/866402 - 2016 - Nanoscale mechanisms for the reduction of heat transport in bismuth
Markov, Maxime; Sjakste, Jelena; Fugallo, Giorgia; Paulatto, Lorenzo; Lazzeri, Michele; Mauri, Francesco; Vast, Nathalie - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (College Park, Md.: American Physical Society, 1998-) pp. - - issn: 2469-9969 - wos: WOS:000369395100005 (14) - scopus: 2-s2.0-84958212594 (15)

11573/953418 - 2016 - Spin susceptibility and electron-phonon coupling of two-dimensional materials by range-separated hybrid density functionals: Case study of LixZrNCl
Pamuk, Betul; Baima, Jacopo; Dovesi, Roberto; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000378910000001 (5) - scopus: 2-s2.0-84978380150 (5)

11573/953414 - 2016 - Atomic and electronic structure of trilayer graphene/SiC(0001): Evidence of Strong Dependence on Stacking Sequence and charge transfer
Pierucci, Debora; Brumme, Thomas; Girard, Jean Christophe; Calandra, Matteo; Silly, Mathieu G.; Sirotti, Fausto; Barbier, Antoine; Mauri, Francesco; Ouerghi, Abdelkarim - 01a Articolo in rivista
paper: SCIENTIFIC REPORTS (London: Springer Nature London: Nature Publishing Group) pp. - - issn: 2045-2322 - wos: WOS:000383170100001 (4) - scopus: 2-s2.0-84988365946 (10)

11573/953422 - 2016 - Two-dimensional Frohlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations
Sohier, Thibault; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (Ridge NY: American Physical Society, [2016-]) pp. - - issn: 2469-9950 - wos: WOS:000381485000004 (116) - scopus: 2-s2.0-84985904995 (117)

11573/866401 - 2016 - Formation of hot-electron ensembles quasiequilibrated in momentum space by ultrafast momentum scattering of highly excited hot electrons photoinjected into the Gamma valley of GaAs
Tanimura, Hiroshi; Kanasaki, Jun'ichi; Tanimura, Katsumi; Sjakste, Jelena; Vast, Nathalie; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B (College Park, Md.: American Physical Society, 1998-) pp. - - issn: 2469-9969 - wos: WOS:000373571800002 (31) - scopus: 2-s2.0-84963764987 (37)

11573/838581 - 2015 - Electronic and vibrational properties of TiSe2 in the charge-density-wave phase from first principles
Bianco, Raffaello; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000361660200001 (44) - scopus: 2-s2.0-84942447009 (44)

11573/838587 - 2015 - First-principles theory of field-effect doping in transition-metal dichalcogenides: Structural properties, electronic structure, Hall coefficient, and electrical conductivity
Brumme, Thomas; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000353681800001 (98) - scopus: 2-s2.0-84929070050 (99)

11573/838591 - 2015 - Universal Increase in the Superconducting Critical Temperature of Two-Dimensional Semiconductors at Low Doping by the Electron-Electron Interaction
Calandra, Matteo; Zoccante, Paolo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000350274700006 (13) - scopus: 2-s2.0-84923267987 (13)

11573/838590 - 2015 - Phonon hydrodynamics in two-dimensional materials
Cepellotti, Andrea; Fugallo, Giorgia; Paulatto, Lorenzo; Lazzeri, Michele; Mauri, Francesco; Marzari, Nicola - 01a Articolo in rivista
paper: NATURE COMMUNICATIONS (London: Nature Publishing Group) pp. - - issn: 2041-1723 - wos: WOS:000352633400013 (295) - scopus: 2-s2.0-84924543959 (296)

11573/838584 - 2015 - Vertical and adiabatic excitations in anthracene from quantum Monte Carlo: Constrained energy minimization for structural and electronic excited-state properties in the JAGP ansatz
Dupuy, Nicolas; Bouaouli, Samira; Mauri, Francesco; Sorella, Sandro; Casula, Michele - 01a Articolo in rivista
paper: THE JOURNAL OF CHEMICAL PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0021-9606 - wos: WOS:000355931800065 (18) - scopus: 2-s2.0-84930965513 (18)

11573/838589 - 2015 - High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor
Errea, Ion; Calandra, Matteo; Pickard, Chris J.; Nelson, Joseph; Needs, Richard J.; Li, Yinwei; Liu, Hanyu; Zhang, Yunwei; Ma, Yanming; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000352990700008 (312) - scopus: 2-s2.0-84929593841 (318)

11573/838577 - 2015 - Dispersion effects in SiO2 polymorphs: An ab initio study
Hay, Henri; Ferlat, Guillaume; Casula, Michele; Seitsonen, Ari Paavo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000363791400001 (22) - scopus: 2-s2.0-84946720248 (22)

11573/838588 - 2015 - High-field transport in graphene: the impact of Zener tunneling
Kane, Gaston; Lazzeri, Michele; Mauri, Francesco - 01a Articolo in rivista
paper: JOURNAL OF PHYSICS. CONDENSED MATTER (IOP Publishing Limited:Dirac House, Temple Back, Bristol BS1 6BE United Kingdom:011 44 117 9297481, EMAIL: custserv@iop.org, INTERNET: http://www.iop.org, Fax: 011 44 117 9294318) pp. - - issn: 0953-8984 - wos: WOS:000353308300006 (16) - scopus: 2-s2.0-84927672896 (14)

11573/838580 - 2015 - Strong anharmonicity induces quantum melting of charge density wave in 2H-NbSe2 under pressure
Leroux, Maxime; Errea, Ion; Le Tacon, Mathieu; Souliou, Sofia Michaela; Garbarino, Gaston; Cario, Laurent; Bosak, Alexey; Mauri, Francesco; Calandra, Matteo; Rodiere, Pierre - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000363233700001 (67) - scopus: 2-s2.0-84946925502 (68)

11573/838585 - 2015 - Phonon effects on x-ray absorption and nuclear magnetic resonance spectroscopies
Nemausat, Ruidy; Cabaret, Delphine; Gervais, Christel; Brouder, Christian; Trcera, Nicolas; Bordage, Amelie; Errea, Ion; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000363790200002 (29) - scopus: 2-s2.0-84946763524 (28)

11573/838582 - 2015 - Raman spectroscopy as probe of nanometre-scale strain variations in graphene
Neumann, C.; Reichardt, S.; Venezuela, P.; Droegeler, M.; Banszerus, L.; Schmitz, M.; Watanabe, K.; Taniguchi, T.; Mauri, Francesco; Beschoten, B.; Rotkin, S. V.; Stampfer, C. - 01a Articolo in rivista
paper: NATURE COMMUNICATIONS (London: Nature Publishing Group) pp. - - issn: 2041-1723 - wos: WOS:000363140600001 (322) - scopus: 2-s2.0-84942805661 (318)

11573/838592 - 2015 - First-principles calculations of phonon frequencies, lifetimes, and spectral functions from weak to strong anharmonicity: The example of palladium hydrides
Paulatto, Lorenzo; Errea, Ion; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000350064800002 (52) - scopus: 2-s2.0-84923321373 (51)

11573/838583 - 2015 - Evidence for Flat Bands near the Fermi Level in Epitaxial Rhombohedral Multilayer Graphene
Pierucci, Debora; Sediri, Haikel; Hajlaoui, Mahdi; Girard, Jean Christophe; Brumme, Thomas; Calandra, Matteo; Velez Fort, Emilio; Patriarche, Gilles; Silly, Mathieu G.; Ferro, Gabriel; Souliere, Veronique; Marangolo, Massimiliano; Sirotti, Fausto; Mauri, Francesco; Ouerghi, Abdelkarim - 01a Articolo in rivista
paper: ACS NANO (Washington, DC : American Chemical Society) pp. 5432-5439 - issn: 1936-0851 - wos: WOS:000355383000079 (72) - scopus: 2-s2.0-84930651317 (76)

11573/838579 - 2015 - Equilibrium magnesium isotope fractionation between aqueous Mg2+ and carbonate minerals: Insights from path integral molecular dynamics
Pinilla, Carlos; Blanchard, Marc; Balan, Etienne; Natarajan, Suresh K.; Vuilleumier, Rodolphe; Mauri, Francesco - 01a Articolo in rivista
paper: GEOCHIMICA ET COSMOCHIMICA ACTA (Kidlington Oxford,United Kingdom: PERGAMON-ELSEVIER SCIENCE LTD, -New York: Pergamon Press.) pp. 126-139 - issn: 0016-7037 - wos: WOS:000355926900008 (41) - scopus: 2-s2.0-84929333698 (45)

11573/838578 - 2015 - Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
Sjakste, J.; Vast, N.; Calandra, M.; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000360267800002 (100) - scopus: 2-s2.0-84941055753 (103)

11573/838586 - 2015 - Density-functional calculation of static screening in two-dimensional materials: The long-wavelength dielectric function of graphene
Sohier, Thibault; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000353460000006 (13) - scopus: 2-s2.0-84929165075 (13)

11573/838611 - 2014 - Electrochemical doping of few-layer ZrNCl from first principles: Electronic and structural properties in field-effect configuration
Brumme, Thomas; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000342234700005 (45) - scopus: 2-s2.0-84902136273 (44)

11573/838605 - 2014 - Comment on "Charge-Density Wave and Superconducting Dome in TiSe2 from Electron-Phonon Interaction" Reply
Calandra, M.; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000331945600015 (4) - scopus: 2-s2.0-84894497284 (4)

11573/838607 - 2014 - Quantum Monte Carlo Study of the Protonated Water Dimer
Dagrada, Mario; Casula, Michele; Saitta, Antonino M.; Sorella, Sandro; Mauri, Francesco - 01a Articolo in rivista
paper: JOURNAL OF CHEMICAL THEORY AND COMPUTATION (Washington, D.C. : American Chemical Society, 2005-) pp. 1980-1993 - issn: 1549-9618 - wos: WOS:000336020400016 (17) - scopus: 2-s2.0-84900547475 (17)

11573/838603 - 2014 - Huge anharmonic effects in superconducting hydrides and transition metal dichalcogenides
Errea, Ion; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICA STATUS SOLIDI B-BASIC RESEARCH (-Weinheim : Wiley-VCH-Verl.. -Berlin Germany: Akademie-Verlag GmbH) pp. 2556-2562 - issn: 0370-1972 - wos: WOS:000345830900039 (2) - scopus: 2-s2.0-84914815586 (3)

11573/838612 - 2014 - Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides
Errea, Ion; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000332380100003 (240) - scopus: 2-s2.0-84894706629 (241)

11573/836152 - 2014 - Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths
Fugallo, Giorgia; Cepellotti, Andrea; Lazzeri, Michele; Marzari, Nicola; Mauri, Francesco - 01a Articolo in rivista
paper: NANO LETTERS (Washington, DC : American Chemical Society, c2001-) pp. 6109-6114 - issn: 1530-6984 - wos: WOS:000345723800013 (411) - scopus: 2-s2.0-84910139485 (433)

11573/838606 - 2014 - Downfolding electron-phonon Hamiltonians from ab initio calculations: Application to K-3 picene
Giovannetti, Gianluca; Casula, Michele; Werner, Philipp; Mauri, Francesco; Capone, Massimo - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000343756400006 (12) - scopus: 2-s2.0-84907452278 (11)

11573/838604 - 2014 - Two-Dimensional Analysis of the Double-Resonant 2D Raman Mode in Bilayer Graphene
Herziger, Felix; Calandra, Matteo; Gava, Paola; May, Patrick; Lazzeri, Michele; Mauri, Francesco; Maultzsch, Janina - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000347693800014 (32) - scopus: 2-s2.0-84908434299 (31)

11573/838613 - 2014 - Characterizing intrinsic charges in top gated bilayer graphene devices by Raman spectroscopy (vol 50, pg 3435, 2012)
Mafra, D. L.; Gaya, P.; Malard, L. M.; Borges, R. S.; Silva, G. G.; Leon, J. A.; Plentz, F.; Mauri, Francesco; Pimenta, M. A. - 01a Articolo in rivista
paper: CARBON (-CANADIAN SOC CHEMICAL ENGINEERING, 130 SLATER ST, STE 550, OTTAWA, CANADA, ONTARIO, K1P 6E2 -Elsevier Science Limited:Oxford Fulfillment Center, PO Box 800, Kidlington Oxford OX5 1DX United Kingdom:011 44 1865 843000, 011 44 1865 843699, EMAIL: asianfo@elsevier.com, tcb@elsevier.co.UK, INTERNET: http://www.elsevier.com, http://www.elsevier.com/locate/shpsa/, Fax: 011 44 1865 843010) pp. 433-433 - issn: 0008-6223 - wos: WOS:000334010600053 (0) - scopus: 2-s2.0-84861621522 (19)

11573/838608 - 2014 - Electron-Phonon Interactions and the Intrinsic Electrical Resistivity of Graphene
Park, Cheol Hwan; Bonini, Nicola; Sohier, Thibault; Samsonidze, Georgy; Kozinsky, Boris; Calandra, Matteo; Mauri, Francesco; Marzari, Nicola - 01a Articolo in rivista
paper: NANO LETTERS (Washington, DC : American Chemical Society, c2001-) pp. 1113-1119 - issn: 1530-6984 - wos: WOS:000335720300002 (135) - scopus: 2-s2.0-84896348346 (140)

11573/838610 - 2014 - Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics
Pinilla, Carlos; Blanchard, Marc; Balan, Etienne; Ferlat, Guillaume; Vuilleumier, Rodolphe; Mauri, Francesco - 01a Articolo in rivista
paper: GEOCHIMICA ET COSMOCHIMICA ACTA (Kidlington Oxford,United Kingdom: PERGAMON-ELSEVIER SCIENCE LTD, -New York: Pergamon Press.) pp. 203-216 - issn: 0016-7037 - wos: WOS:000335656900010 (23) - scopus: 2-s2.0-84899125383 (26)

11573/838609 - 2014 - Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and Boltzmann equation
Sohier, Thibault; Calandra, Matteo; Park, Cheol Hwan; Bonini, Nicola; Marzari, Nicola; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000342433300006 (102) - scopus: 2-s2.0-84907476052 (103)

11573/838618 - 2013 - A biocompatible calcium bisphosphonate coordination polymer: towards a metal-linker synergistic therapeutic effect?
Alvarez, Elsa; Marquez, Alfonso Garcia; Devic, Thomas; Steunou, Nathalie; Serre, Christian; Bonhomme, Christian; Gervais, Christel; Izquierdo Barba, Isabel; Vallet Regi, Maria; Laurencin, Danielle; Mauri, Francesco; Horcajada, Patricia - 01a Articolo in rivista
paper: CRYSTENGCOMM (Royal Society of Chemistry:Thomas Graham House, Science Park, Cambridge CB4 0WF United Kingdom:011 44 1223 432360, EMAIL: sales@rsc.org, INTERNET: http://www.rsc.org, http://www.chensoc.org, Fax: 011 44 1223 423429) pp. 9899-9905 - issn: 1466-8033 - wos: WOS:000326746000013 (46) - scopus: 2-s2.0-84887483004 (46)

11573/836162 - 2013 - First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds
Errea, Ion; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000360926200029 (2) - scopus: 2-s2.0-84886774344 (163)

11573/838616 - 2013 - Ab initio variational approach for evaluating lattice thermal conductivity
Fugallo, Giorgia; Lazzeri, Michele; Paulatto, Lorenzo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000321998900008 (192) - scopus: 2-s2.0-84881134279 (196)

11573/838615 - 2013 - Signature of the two-dimensional phonon dispersion in graphene probed by double-resonant Raman scattering
May, Patrick; Lazzeri, Michele; Venezuela, Pedro; Herziger, Felix; Callsen, Gordon; Reparaz, Juan S.; Hoffmann, Axel; Mauri, Francesco; Maultzsch, Janina - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000314682400006 (55) - scopus: 2-s2.0-84874510219 (58)

11573/838617 - 2013 - Anharmonic properties from a generalized third-order ab initio approach: Theory and applications to graphite and graphene
Paulatto, Lorenzo; Mauri, Francesco; Lazzeri, Michele - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000320120800001 (169) - scopus: 2-s2.0-84878985911 (173)

11573/838614 - 2013 - Structural study of calcium phosphonates: a combined synchrotron powder diffraction, solid-state NMR and first-principle calculations approach
Sene, Saad; Bouchevreau, Boris; Martineau, Charlotte; Gervais, Christel; Bonhomme, Christian; Gaveau, Philippe; Mauri, Francesco; Begu, Sylvie; Mutin, P. Hubert; Smith, Mark E.; Laurencin, Danielle - 01a Articolo in rivista
paper: CRYSTENGCOMM (Royal Society of Chemistry:Thomas Graham House, Science Park, Cambridge CB4 0WF United Kingdom:011 44 1223 432360, EMAIL: sales@rsc.org, INTERNET: http://www.rsc.org, http://www.chensoc.org, Fax: 011 44 1223 423429) pp. 8763-8775 - issn: 1466-8033 - wos: WOS:000325815200016 (26) - scopus: 2-s2.0-84885621255 (27)

11573/838619 - 2013 - Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass
Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean Francois; Delevoye, Laurent; Mauri, Francesco; Charpentier, Thibault; Le Caer, Gerard - 01a Articolo in rivista
paper: JOURNAL OF PHYSICS. CONDENSED MATTER (IOP Publishing Limited:Dirac House, Temple Back, Bristol BS1 6BE United Kingdom:011 44 117 9297481, EMAIL: custserv@iop.org, INTERNET: http://www.iop.org, Fax: 011 44 117 9294318) pp. - - issn: 0953-8984 - wos: WOS:000320110200005 (18) - scopus: 2-s2.0-84879313574 (19)

11573/838620 - 2012 - First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View
Bonhomme, Christian; Gervais, Christel; Babonneau, Florence; Coelho, Cristina; Pourpoint, Frederique; Azais, Thierry; Ashbrook, Sharon E.; Griffin, John M.; Yates, Jonathan R.; Mauri, Francesco; Pickard, Chris J. - 01a Articolo in rivista
paper: CHEMICAL REVIEWS (American Chemical Society:1155 Sixteenth Street Northwest:Washington, DC 20036:(800)227-5558, EMAIL: service@acs.org, INTERNET: http://www.pubs.acs.org, Fax: (614)447-3671) pp. 5733-5779 - issn: 0009-2665 - wos: WOS:000311239600006 (412) - scopus: 2-s2.0-84869158498 (423)

11573/838621 - 2012 - Superconductivity in metal-coated graphene
Calandra, Matteo; Profeta, Gianni; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICA STATUS SOLIDI B-BASIC RESEARCH (-Weinheim : Wiley-VCH-Verl.. -Berlin Germany: Akademie-Verlag GmbH) pp. 2544-2548 - issn: 0370-1972 - wos: WOS:000312215300058 (12) - scopus: 2-s2.0-84872391678 (12)

11573/836125 - 2012 - Hidden polymorphs drive vitrification in B2O3
Ferlat, Guillaume; Seitsonen, Ari; Lazzeri, Michele; Mauri, Francesco - 01a Articolo in rivista
paper: NATURE MATERIALS (London: Nature Publishing Group.) pp. 925-929 - issn: 1476-1122 - wos: WOS:000310434600014 (57) - scopus: 2-s2.0-84867841794 (60)

11573/838622 - 2012 - Zener tunneling in the electrical transport of quasimetallic carbon nanotubes
Kane, Gaston; Lazzeri, Michele; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000309973400004 (7) - scopus: 2-s2.0-84867795116 (8)

11573/836048 - 2012 - Phonon-mediated superconductivity in graphene by lithium deposition
Profeta, Gianni; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: NATURE PHYSICS (npg: nature publishing group) pp. 131-134 - issn: 1745-2473 - wos: WOS:000300403700016 (392) - scopus: 2-s2.0-84856603565 (411)

11573/1336865 - 2011 - Structural properties of carbon nanotubes derived from C-13 NMR
Abou-Hamad, E.; Babaa, M. -R.; Bouhrara, M.; Kim, Y.; Saih, Y.; Dennler, S.; Mauri, F.; Basset, J. -M.; Goze-Bac, C.; Wagberg, T. - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000298320500001 (28) - scopus: 2-s2.0-80455167940 (30)

11573/1073290 - 2011 - Charge-Density Wave and Superconducting Dome in TiSe2 from Electron-Phonon Interaction
Calandram, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000290728500011 (153) - scopus: 2-s2.0-79960625011 (157)

11573/1336835 - 2011 - Intercalant and Intermolecular Phonon Assisted Superconductivity in K-Doped Picene
Casula, Michele; Calandra, Matteo; Profeta, Gianni; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000295083100017 (71) - scopus: 2-s2.0-80053092127 (71)

11573/1336861 - 2011 - Investigation of the Interface in Silica-Encapsulated Liposomes by Combining Solid State NMR and First Principles Calculations
Folliet, Nicolas; Roiland, Claire; Begu, Sylvie; Aubert, Anne; Mineva, Tzonka; Goursot, Annick; Selvaraj, Kaliaperumal; Duma, Luminita; Tielens, Frederik; Mauri, Francesco; Laurent, Guillaume; Bonhomme, Christian; Gervais, Christel; Babonneau, ; Florence And, Azais; Thierry, - 01a Articolo in rivista
paper: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ([Washington, USA: American Chemical Society] 1879-) pp. 16815-16827 - issn: 0002-7863 - wos: WOS:000296678200028 (62) - scopus: 2-s2.0-80054979829 (69)

11573/1336863 - 2011 - Magnesium incorporation into hydroxyapatite
Laurencin, Danielle; Almora-Barrios, Neyvis; De Leeuw, Nora H.; Gervais, Christel; Bonhomme, Christian; Mauri, Francesco; Chrzanowski, Wojciech; Knowles, Jonathan C.; Newport, Robert J.; Wong, Alan; Gan, Zhehong; Smith, Mark E. - 01a Articolo in rivista
paper: BIOMATERIALS (Elsevier Science Limited:Oxford Fulfillment Center, PO Box 800, Kidlington Oxford OX5 1DX United Kingdom:011 44 1865 843000, 011 44 1865 843699, EMAIL: asianfo@elsevier.com, tcb@elsevier.co.UK, INTERNET: http://www.elsevier.com, http://www.elsevier.com/locate/shpsa/, Fax: 011 44 1865 843010) pp. 1826-1837 - issn: 0142-9612 - wos: WOS:000287069400008 (276) - scopus: 2-s2.0-78650990157 (308)

11573/1336867 - 2011 - High-resolution solid state NMR experiments for the characterization of calcium phosphate biomaterials and biominerals
Pourpoint, Frederique; Diogo, Cristina; Gervais, Christel; Bonhomme Christian And Fayon, Franck; Dalicieux, Sara; Gennero, Isabelle; Salles, Jean-Pierre; Howes, Andrew; Dupree, Ray; Hanna, John; Smith, Mark; Mauri, Francesco; Guerrero, Gilles; Mutin, P; Laurencin, Danielle - 01a Articolo in rivista
paper: JOURNAL OF MATERIALS RESEARCH (-New York NY: Cambridge University Press -Pittsburgh PA: Published for the Materials Research Society by the American Institute of Physics,) pp. 2355-2368 - issn: 0884-2914 - wos: WOS:000296083600002 (19) - scopus: 2-s2.0-80053994480 (21)

11573/836132 - 2011 - Theory of double-resonant Raman spectra in graphene: Intensity and line shape of defect-induced and two-phonon bands
Venezuela, Pedro; Lazzeri, Michele; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000293128900024 (464) - scopus: 2-s2.0-79961223528 (468)

11573/1336839 - 2011 - Comparative study of the phonons in nonsuperconducting BaC6 and superconducting CaC6 using inelastic x-ray scattering
Walters, A. C.; Howard, C. A.; Upton, M. H.; Dean, M. P. M.; Alatas, A.; Leu, B. M.; Ellerby, M.; Mcmorrow, D. F.; Hill, J. P.; Calandra, M.; Mauri, F. - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000293127600006 (9) - scopus: 2-s2.0-79961226913 (11)

11573/1335996 - 2011 - Variations in the work function of doped single- and few-layer graphene assessed by Kelvin probe force microscopy and density functional theory
Ziegler, D.; Gava, P.; Guettinger, J.; Molitor, F.; Wirtz, L.; Lazzer, M.; Saitta, A. M.; Stemmer, A.; Mauri, F.; Stampfer, C. - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000292253400008 (166) - scopus: 2-s2.0-79961187962 (171)

11573/1336884 - 2010 - Doped Graphene as Tunable Electron-Phonon Coupling Material
Attaccalite, Claudio; Wirtz, Ludger; Lazzeri, Michele; Mauri, Francesco; Rubio, Angel - 01a Articolo in rivista
paper: NANO LETTERS (Washington, DC : American Chemical Society, c2001-) pp. 1172-1176 - issn: 1530-6984 - wos: WOS:000276557100014 (78) - scopus: 2-s2.0-77951044900 (79)

11573/1336905 - 2010 - Theoretical investigation of iron isotope fractionation between pyrite, hematite and siderite
Blanchard, M.; Poitrasson, F.; Meheut, M.; Lazzeri, M.; Mauri, F.; Balan, E. - 01a Articolo in rivista
paper: GEOCHIMICA ET COSMOCHIMICA ACTA (Kidlington Oxford,United Kingdom: PERGAMON-ELSEVIER SCIENCE LTD, -New York: Pergamon Press.) pp. - - issn: 0016-7037 - wos: WOS:000283941401373 (0) - scopus: (0)

11573/967954 - 2010 - Effects of magnetism and doping on the electron-phonon coupling in BaFe2As2
Boeri, Lilia; Calandra, M.; Mazin, I. I.; Dolgov, O. V.; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000279887300001 (109) - scopus: 2-s2.0-77956341544 (110)

11573/1336899 - 2010 - New perspectives in the PAW/GIPAW approach: J(P-O-Si) coupling constants, antisymmetric parts of shift tensors and NQR predictions
Bonhomme, Christian; Gervais, Christel; Coelho, Cristina; Pourpoint, Frederique; Azais, Thierry; Bonhomme-Coury, Laure; Babonneau, Florence; Jacob, Guy; Ferrari, Maude; Canet, Daniel; Yates, Jonathan R.; Pickard, Chris J.; Joyce, Sian A.; Mauri, Francesco; Massiot, Dominique - 01a Articolo in rivista
paper: MAGNETIC RESONANCE IN CHEMISTRY (John Wiley & Sons Limited:1 Oldlands Way, Bognor Regis, P022 9SA United Kingdom:011 44 1243 779777, EMAIL: cs-journals@wiley.co.uk, INTERNET: http://www.wiley.co.uk, Fax: 011 44 1243 843232) pp. S86-S102 - issn: 0749-1581 - wos: WOS:000285487500012 (42) - scopus: 2-s2.0-78649655801 (42)

11573/1336875 - 2010 - Adiabatic and nonadiabatic phonon dispersion in a Wannier function approach
Calandra, Matteo; Profeta, Gianni; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000282679400005 (97) - scopus: 2-s2.0-78149347688 (104)

11573/1336912 - 2010 - First-principles theory of orbital magnetization
Ceresoli, Davide; Gerstmann, Uwe; Seitsonen, Ari P.; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000274998100012 (54) - scopus: 2-s2.0-77954821680 (57)

11573/1336887 - 2010 - Phonon dispersion and low-energy anomaly in CaC6 from inelastic neutron and x-ray scattering experiments
D'astuto, Matteo; Calandra, Matteo; Bendiab, Nedjma; Loupias, Genevieve; Mauri, Francesco; Zhou, Shuyun; Graf, Jeff; Lanzara, Alessandra; Emery, Nicolas; Herold, Claire; Lagrange, P.; Petitgrand, Daniel; Hoesch, Moritz - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000276248700113 (6) - scopus: 2-s2.0-77954897174 (8)

11573/1336877 - 2010 - Neutron scattering study of the high-energy graphitic phonons in superconducting CaC6
Dean, M. P. M.; Walters, A. C.; Howard, C. A.; Weller, T. E.; Calandra, M.; Mauri, F.; Ellerby, M.; Saxena, S. S.; Ivanov, A.; Mcmorrow, D. F. - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000280469500005 (14) - scopus: 2-s2.0-77956506652 (17)

11573/1336896 - 2010 - New insights into oxygen environments generated during phosphate glass alteration: a combined O-17 MAS and MQMAS NMR and first principles calculations study
Forler, Nina; Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-Francois; Montagne, Lionel; Charpentier, Thibault; Mauri, Francesco; Delevoye, Laurent - 01a Articolo in rivista
paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 9054-9063 - issn: 1463-9076 - wos: WOS:000280514800043 (18) - scopus: 2-s2.0-77955113397 (16)

11573/1336892 - 2010 - SiCCSi antisite pairs in SiC identified as paramagnetic defects with strongly anisotropic orbital quenching
Gerstmann, U.; Seitsonen, A. P.; Ceresoli, D.; Mauri, F.; Von Bardeleben, H. J.; Cantin, J. L.; Garcia Lopez, J. - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000278142000060 (11) - scopus: 2-s2.0-77955644256 (14)

11573/1336894 - 2010 - Structural properties of lithium and sodium tetrasilicate glasses: Molecular dynamics simulations versus NMR experimental and first-principles data
Ispas, S.; Charpentier, T.; Mauri, F.; Neuville, D. R. - 01a Articolo in rivista
paper: SOLID STATE SCIENCES (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. 183-192 - issn: 1293-2558 - wos: WOS:000275389400006 (50) - scopus: 2-s2.0-75049083768 (56)

11573/1336871 - 2010 - H/D isotopic fractionation between minerals and water, as predicted by first-principles calculations
Meheut, M.; Lazzeri, M.; Balan, E.; Mauri, F. - 01a Articolo in rivista
paper: GEOCHIMICA ET COSMOCHIMICA ACTA (Kidlington Oxford,United Kingdom: PERGAMON-ELSEVIER SCIENCE LTD, -New York: Pergamon Press.) pp. - - issn: 0016-7037 - wos: WOS:000283941402091 (0) - scopus: (0)

11573/1336879 - 2010 - First-principles calculation of H/D isotopic fractionation between hydrous minerals and water
Meheut, Merlin; Lazzeri, Michele; Balan, Etienne; Mauri, Francesco - 01a Articolo in rivista
paper: GEOCHIMICA ET COSMOCHIMICA ACTA (Kidlington Oxford,United Kingdom: PERGAMON-ELSEVIER SCIENCE LTD, -New York: Pergamon Press.) pp. 3874-3882 - issn: 0016-7037 - wos: WOS:000278977100002 (48) - scopus: 2-s2.0-77953683390 (51)

11573/1336821 - 2010 - Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia
Seitsonen, Ari P.; Saitta, A. Marco; Wassmann, Tobias; Lazzeri, Michele; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000281845500008 (82) - scopus: 2-s2.0-77957701735 (84)

11573/1336908 - 2010 - Current-voltage characteristics of graphene devices: Interplay between Zener-Klein tunneling and defects
Vandecasteele, Niels; Barreiro, Amelia; Lazzeri, Michele; Bachtold, Adrian; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000280124100006 (75) - scopus: 2-s2.0-77956668915 (79)

11573/1336873 - 2010 - First-principles calculations of NMR parameters for phosphate materials
Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-Francois; Montagne, Lionel; Mauri, Francesco; Delevoye, Laurent - 01a Articolo in rivista
paper: MAGNETIC RESONANCE IN CHEMISTRY (John Wiley & Sons Limited:1 Oldlands Way, Bognor Regis, P022 9SA United Kingdom:011 44 1243 779777, EMAIL: cs-journals@wiley.co.uk, INTERNET: http://www.wiley.co.uk, Fax: 011 44 1243 843232) pp. S142-S150 - issn: 0749-1581 - wos: WOS:000285487500017 (26) - scopus: 2-s2.0-78649642709 (26)

11573/1336819 - 2010 - Clar's Theory, pi-Electron Distribution, and Geometry of Graphene Nanoribbons
Wassmann, Tobias; Seitsonen, Ari P.; Saitta, A. Marco; Lazzeri, Michele; Mauri, Francesco - 01a Articolo in rivista
paper: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ([Washington, USA: American Chemical Society] 1879-) pp. 3440-3451 - issn: 0002-7863 - wos: WOS:000275660600046 (198) - scopus: 2-s2.0-77949360616 (208)

11573/1336910 - 2010 - Complete H-1 resonance assignment of beta-maltose from H-1-H-1 DQ-SQ CRAMPS and H-1 (DQ-DUMBO)-C-13 SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations
Webber, Amy L.; Elena, Benedicte; Griffin, John M.; Yates, Jonathan R.; Pham, Tran N.; Mauri, Francesco; Pickard, Chris J.; Gil, Ana M.; Stein, Robin; Anne, ; Emsley, Lyndon; Brown, Steven P. - 01a Articolo in rivista
paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 6970-6983 - issn: 1463-9076 - wos: WOS:000279098300010 (81) - scopus: 2-s2.0-77953957594 (81)

11573/1337092 - 2009 - Theoretical investigation of the anomalous equilibrium fractionation of multiple sulfur isotopes during adsorption (vol 284, pg 88, 2009)
Balan, Etienne; Cartigny, Pierre; Blanchard, Marc; Cabaret, Delphine; Lazzeri, Michele; Mauri, Francesco - 01a Articolo in rivista
paper: EARTH AND PLANETARY SCIENCE LETTERS (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. - - issn: 0012-821X - wos: WOS:000272010800030 (0) - scopus: 2-s2.0-70350237027 (0)

11573/1337100 - 2009 - Theoretical investigation of the anomalous equilibrium fractionation of multiple sulfur isotopes during adsorption
Balan, Etienne; Cartigny, Pierre; Blanchard, Marc; Cabaret, Delphine; Lazzeri, Michele; Mauri, Francesco - 01a Articolo in rivista
paper: EARTH AND PLANETARY SCIENCE LETTERS (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. 88-93 - issn: 0012-821X - wos: WOS:000268438900010 (20) - scopus: 2-s2.0-67549142101 (19)

11573/1337126 - 2009 - Transport Properties of Graphene in the High-Current Limit
Barreiro, Amelia; Lazzeri, Michele; Moser, Joel; Mauri, Francesco; Bachtold, Adrian - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000269063300051 (186) - scopus: 2-s2.0-68949097634 (193)

11573/1337094 - 2009 - Iron isotope fractionation between pyrite (FeS2), hematite (Fe2O3) and siderite (FeCO3): A first-principles density functional theory study
Blanchard, Marc; Poitrasson, Franck; Meheut, Merlin; Lazzeri, Michele; Mauri, Francesco; Balan, Etienne - 01a Articolo in rivista
paper: GEOCHIMICA ET COSMOCHIMICA ACTA (Kidlington Oxford,United Kingdom: PERGAMON-ELSEVIER SCIENCE LTD, -New York: Pergamon Press.) pp. 6565-6578 - issn: 0016-7037 - wos: WOS:000273416600008 (151) - scopus: 2-s2.0-70349257687 (161)

11573/1336823 - 2009 - Effect of dimensionality on the charge-density wave in few-layer 2H-NbSe2
Calandra, Matteo; Mazin, I. I.; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000273229200008 (175) - scopus: 2-s2.0-77954725910 (181)

11573/1337098 - 2009 - First-Principles Nuclear Magnetic Resonance Structural Analysis of Vitreous Silica
Charpentier, Thibault; Kroll, Peter; Mauri, Francesco - 01a Articolo in rivista
paper: JOURNAL OF PHYSICAL CHEMISTRY. C (Washington, D.C.: American Chemical Society, c1997-) pp. 7917-7929 - issn: 1932-7447 - wos: WOS:000265687600067 (66) - scopus: 2-s2.0-67049142679 (73)

11573/1337114 - 2009 - Ab initio study of gap opening and screening effects in gated bilayer graphene
Gava, Paola; Lazzeri, Michele; Saitta, A. Marco; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000265945200109 (140) - scopus: 2-s2.0-66149191163 (151)

11573/1337122 - 2009 - Probing the electrostatic environment of bilayer graphene using Raman spectra
Gava, Paola; Lazzeri, Michele; Saitta, A. Marco; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000271352000131 (37) - scopus: 2-s2.0-72449199611 (41)

11573/1337124 - 2009 - Si(C)C(Si) Antisite Pairs as Dominant Irradiation Induced Defects in p-type 4H-SiC
Gerstmann, U.; Seitsonen, A. P.; Mauri, F.; Von Bardeleben, H. J. - 01a Articolo in rivista
paper: MATERIALS SCIENCE FORUM (Trans Tech Publications Limited:Brandrain 6, CH 8037 Uetikon Switzerland:011 41 1 9221022, EMAIL: ttp@ttp.net, INTERNET: http://www.ttp.net, Fax: 011 41 1 9221033) pp. 357-360 - issn: 0255-5476 - wos: WOS:000265961100085 (5) - scopus: 2-s2.0-74349096423 (7)

11573/1337102 - 2009 - GIPAW (gauge including projected augmented wave) and local dynamics in C-13 and Si-29 solid state NMR: the study case of silsesquioxanes (RSiO1.5)(8)
Gervais, Christel; Bonhomme-Coury, Laure; Mauri, Francesco; Babonneau, Florence; Bonhomme, Christian - 01a Articolo in rivista
paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 6953-6961 - issn: 1463-9076 - wos: WOS:000268676700009 (28) - scopus: 2-s2.0-70349318679 (28)

11573/1337090 - 2009 - QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola; Calandra, Matteo; Car, Roberto; Cavazzoni, Carlo; Ceresoli, Davide; Chiarotti, Guido L.; Cococcioni, Matteo; Dabo, Ismaila; Dal Corso, Andrea; De Gironcoli, Stefano; Fabris, Stefano; Fratesi, Guido; Gebauer, Ralph; Gerstmann, Uwe; Gougoussis, Christos; Kokalj, Anton; Lazzeri, Michele; Martin-Samos, Layla; Marzari, Nicola; Mauri, Francesco; Mazzarello, Riccardo; Paolini, Stefano; Pasquarello, Alfredo; Paulatto, Lorenzo; Sbraccia, Carlo; Scandolo, Sandro; Sclauzero, Gabriele; Seitsonen, Ari P.; Smogunov, Alexander; Umari, Paolo; Wentzcovitch, Renata M. - 01a Articolo in rivista
paper: JOURNAL OF PHYSICS. CONDENSED MATTER (IOP Publishing Limited:Dirac House, Temple Back, Bristol BS1 6BE United Kingdom:011 44 117 9297481, EMAIL: custserv@iop.org, INTERNET: http://www.iop.org, Fax: 011 44 117 9294318) pp. - - issn: 0953-8984 - wos: WOS:000269626500008 (20730) - scopus: 2-s2.0-70349568754 (21492)

11573/1337104 - 2009 - Intrinsic charge transfer gap in NiO from Ni K-edge x-ray absorption spectroscopy
Gougoussis, C.; Calandra, M.; Seitsonen, A.; Brouder, Ch.; Shukla, A.; Mauri, F. - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000262978400034 (72) - scopus: 2-s2.0-60349099911 (73)

11573/1337106 - 2009 - First-principles calculations of x-ray absorption in a scheme based on ultrasoft pseudopotentials: From alpha-quartz to high-T-c compounds
Gougoussis, Christos; Calandra, Matteo; Seitsonen, Ari P.; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000269638900024 (146) - scopus: 2-s2.0-70249092871 (145)

11573/1337112 - 2009 - Phonon surface mapping of graphite: Disentangling quasi-degenerate phonon dispersions
Grueneis, A.; Serrano, J.; Bosak, A.; Lazzeri, M.; Molodtsov, S. L.; Wirtz, L.; Attaccalite, C.; Krisch, M.; Rubio, A.; Mauri, F.; Pichler, T. - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000269639300102 (66) - scopus: 2-s2.0-70349453617 (77)

11573/1337096 - 2009 - Implementation of High Resolution Ca-43 Solid State NMR Spectroscopy: Toward the Elucidation of Calcium Sites in Biological Materials
Laurencin, Danielle; Gervais, Christel; Wong, Alan; Coelho, Cristina; Mauri, Francesco; Massiot, Dominique; Smith, Mark E.; Bonhomme, Christian - 01a Articolo in rivista
paper: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ([Washington, USA: American Chemical Society] 1879-) pp. 13430-13440 - issn: 0002-7863 - wos: WOS:000270186500056 (54) - scopus: 2-s2.0-70349383371 (56)

11573/1337086 - 2009 - Structural control over equilibrium silicon and oxygen isotopic fractionation: A first-principles density-functional theory study
Meheut, Merlin; Lazzeri, Michele; Balan, Etienne; Mauri, Francesco - 01a Articolo in rivista
paper: CHEMICAL GEOLOGY (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. 28-37 - issn: 0009-2541 - wos: WOS:000262598500004 (125) - scopus: 2-s2.0-57749092854 (134)

11573/1337108 - 2009 - Thermal transport in isotopically disordered carbon nanotubes: a comparison between Green's functions and Boltzmann approaches
Stoltz, G.; Lazzeri, M.; Mauri, F. - 01a Articolo in rivista
paper: JOURNAL OF PHYSICS. CONDENSED MATTER (IOP Publishing Limited:Dirac House, Temple Back, Bristol BS1 6BE United Kingdom:011 44 117 9297481, EMAIL: custserv@iop.org, INTERNET: http://www.iop.org, Fax: 011 44 117 9294318) pp. - - issn: 0953-8984 - wos: WOS:000266581500010 (12) - scopus: 2-s2.0-66349095384 (13)

11573/1337120 - 2009 - Reducing the thermal conductivity of carbon nanotubes below the random isotope limit
Stoltz, Gabriel; Mingo, Natalio; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000270383200023 (16) - scopus: 2-s2.0-70350584638 (17)

11573/1337118 - 2009 - Boosting Electronic Transport in Carbon Nanotubes by Isotopic Disorder
Vandecasteele, Niels; Lazzeri, Michele; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000266207700057 (13) - scopus: 2-s2.0-65549152359 (13)

11573/1337116 - 2009 - The thermodynamic stability and simulated STM images of graphene nanoribbons
Wassmann, T.; Seitsonen, A. P.; Saitta, A. M.; Lazzeri, M.; Mauri, F. - 01a Articolo in rivista
paper: PHYSICA STATUS SOLIDI B-BASIC RESEARCH (-Weinheim : Wiley-VCH-Verl.. -Berlin Germany: Akademie-Verlag GmbH) pp. 2586-2591 - issn: 0370-1972 - wos: WOS:000272904100041 (9) - scopus: 2-s2.0-77149134627 (9)

11573/1337128 - 2009 - PHYS 117-Stability, chemical structure, and Clar's aromatic sextets of hydrogen-terminated graphene ribbons
Wassmann, Tobias; Seitsonen, Ari P.; Saitta, A. Marco; Lazzeri, Michele; Mauri, Francesco - 01a Articolo in rivista
paper: ABSTRACTS OF PAPERS - AMERICAN CHEMICAL SOCIETY (Washington, DC: American Chemical Society) pp. - - issn: 0065-7727 - wos: WOS:000207857808033 (0) - scopus: (0)

11573/1337110 - 2009 - X-ray Diffraction and NMR Studies of Na3-nLinAlH6 (n=0, 1, 2) Alanates Synthesized by High-Pressure Reactive Ball Milling
Zhang, Junxian; Pilette, Marie-Anne; Cuevas, Fermin; Charpentier, Thibault; Mauri, Francesco; Latroche, Michel - 01a Articolo in rivista
paper: JOURNAL OF PHYSICAL CHEMISTRY. C (Washington, D.C.: American Chemical Society, c1997-) pp. 21242-21252 - issn: 1932-7447 - wos: WOS:000272560400032 (18) - scopus: 2-s2.0-73349091251 (20)

11573/1337156 - 2008 - Theoretical infrared absorption coefficient of OH groups in minerals
Balan, Etienne; Refson, Keith; Blanchard, Marc; Delattre, Simon; Lazzeri, Michele; Ingrin, Jannick; Mauri, Francesco; Wright, Kate; Winkler, Bjoern - 01a Articolo in rivista
paper: AMERICAN MINERALOGIST (Mineralogical Society of America:1015 18th Street Northwest, Suite 601:Washington, DC 20036:(202)775-4344, EMAIL: business@minsocam.org, INTERNET: http://www.minsocam.org, Fax: (202)775-0018) pp. 950-953 - issn: 0003-004X - wos: WOS:000256133500027 (51) - scopus: 2-s2.0-46649093587 (54)

11573/1337163 - 2008 - First-principles calculation of the infrared spectrum of hematite
Blanchard, Marc; Lazzeri, Michele; Mauri, Francesco; Balan, Etienne - 01a Articolo in rivista
paper: AMERICAN MINERALOGIST (Mineralogical Society of America:1015 18th Street Northwest, Suite 601:Washington, DC 20036:(202)775-4344, EMAIL: business@minsocam.org, INTERNET: http://www.minsocam.org, Fax: (202)775-0018) pp. 1019-1027 - issn: 0003-004X - wos: WOS:000257423100007 (37) - scopus: 2-s2.0-49549098562 (41)

11573/1337148 - 2008 - H-1, C-13, and N-15 Solid-State NMR Studies of Imidazole- and Morpholine-Based Model Compounds Possessing Halogen and Hydrogen Bonding Capabilities
Bouchmella, Karim; Dutremez, Sylvain G.; Alonso, Bruno; Mauri, Francesco; Gervais, Christel - 01a Articolo in rivista
paper: CRYSTAL GROWTH & DESIGN (Washington DC: American Chemical Society, ©2001-) pp. 3941-3950 - issn: 1528-7483 - wos: WOS:000260675500017 (34) - scopus: 2-s2.0-61549089966 (35)

11573/1337153 - 2008 - High-T(c) superconductivity in superhard diamondlike BC(5)
Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000257424700040 (79) - scopus: 2-s2.0-46949094265 (80)

11573/1337151 - 2008 - Boroxol rings in liquid and vitreous B(2)O(3) from first principles
Ferlat, Guillaume; Charpentier, Thibault; Seitsonen, Ari Paavo; Takada, Akira; Lazzeri, Michele; Cormier, Laurent; Calas, Georges; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000258538600036 (131) - scopus: 2-s2.0-49749085187 (133)

11573/1337158 - 2008 - Maximum T-c at the verge of a simultaneous order-disorder and lattice-softening transition in superconducting CaC6
Gauzzi, A.; Bendiab, N.; D'astuto, M.; Canny, B.; Calandra, M.; Mauri, F.; Loupias, G.; Emery, N.; Herold, C.; Lagrange, P.; Hanfland, M.; Mezouar, M. - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000259264900085 (14) - scopus: 2-s2.0-49249123940 (14)

11573/1337165 - 2008 - Ga self-interstitials in GaN investigated by ab-initio calculations of the electronic g-tensor
Gerstmann, U.; Seitsonen, A. P.; Mauri, F. - 01a Articolo in rivista
paper: PHYSICA STATUS SOLIDI B-BASIC RESEARCH (-Weinheim : Wiley-VCH-Verl.. -Berlin Germany: Akademie-Verlag GmbH) pp. 924-926 - issn: 0370-1972 - wos: WOS:000256242300034 (14) - scopus: 2-s2.0-55549105804 (17)

11573/1337160 - 2008 - New perspectives on calcium environments in inorganic materials containing calcium-oxygen bonds: A combined computational-experimental (43)Ca NMR approach
Gervais, Christel; Laurencin, Danielle; Wong, Alan; Pourpoint, Frederique; Labram, John; Woodward, Bleddyn; Howes, Andrew P.; Pike, Kevin J.; Dupree, Ray; Mauri, Francesco; Bonhomme, Christian; Smith, Mark E. - 01a Articolo in rivista
paper: CHEMICAL PHYSICS LETTERS (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. 42-48 - issn: 0009-2614 - wos: WOS:000259727400008 (73) - scopus: 2-s2.0-52949142706 (76)

11573/1337167 - 2008 - Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite
Lazzeri, Michele; Attaccalite, Claudio; Wirtz, Ludger; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000259406900013 (248) - scopus: 2-s2.0-50849092565 (253)

11573/1337169 - 2008 - Calcium phosphates: First-principles calculations vs. solid-state NMR experiments
Pourpoint, Frederique; Gervais, Christel; Bonhomme-Coury, Laure; Mauri, Francesco; Alonso, Bruno; Bonhomme, Christian - 01a Articolo in rivista
paper: COMPTES RENDUS CHIMIE (Editions Scientifique & Medical Elsevier:23 Rue Linois, F 75724 Paris Cedex 15 France:011 33 1 71724646, INTERNET: http://www.elsevier.fr, Fax: 011 33 1 71724664) pp. 398-406 - issn: 1631-0748 - wos: WOS:000254905000008 (14) - scopus: 2-s2.0-41349120746 (11)

11573/1337146 - 2008 - Giant nonadiabatic effects in layer metals: Raman spectra of intercalated graphite explained
Saitta, A. Marco; Lazzeri, Michele; Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000256528400029 (73) - scopus: 2-s2.0-44649171851 (75)

11573/1337174 - 2008 - Ab initio study of the hydroxylated surface of amorphous silica: A representative model
Tielens, Frederik; Gervais, Christel; Lambert, Jean Francois; Mauri, Francesco; Costa, Dominique - 01a Articolo in rivista
paper: CHEMISTRY OF MATERIALS (American Chemical Society:1155 Sixteenth Street Northwest:Washington, DC 20036:(800)227-5558, EMAIL: service@acs.org, INTERNET: http://www.pubs.acs.org, Fax: (614)447-3671) pp. 3336-3344 - issn: 0897-4756 - wos: WOS:000256056600015 (213) - scopus: 2-s2.0-45749126051 (222)

11573/1337171 - 2008 - O-17 solid-state NMR and first-principles calculations of sodium trimetaphosphate (Na3P3O9), tripolyphosphate (Na5P3O10), and pyrophosphate (Na4P2O7)
Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-Francois; Tricot, Gregory; Amoureux, Jean-Paul; Montagne, Lionel; Mauri, Francesco; Delevoye, Laurent - 01a Articolo in rivista
paper: INORGANIC CHEMISTRY (Washington, DC: American Chemical Society) pp. 7327-7337 - issn: 0020-1669 - wos: WOS:000258332900035 (24) - scopus: 2-s2.0-50449111009 (25)

11573/1336825 - 2008 - Structure, stability, edge states, and aromaticity of graphene ribbons
Wassmann, Tobias; Seitsonen, Ari P.; Saitta, A. Marco; Lazzeri, Michele; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000259195800042 (511) - scopus: 2-s2.0-50649120084 (526)

11573/1337258 - 2007 - Structure, reactivity and spectroscopic properties of minerals from lateritic soils: insights from ab initio calculations
Balan, E.; Lazzeri, M.; Mauri, F.; Calas, G. - 01a Articolo in rivista
paper: EUROPEAN JOURNAL OF SOIL SCIENCE (Blackwell Science Limited:PO Box 88, Oxford OX2 0NE United Kingdom:011 44 1865 776868, 011 44 1865 206038, EMAIL: journals.cs@blacksci.co.uk, INTERNET: http://www.blackwell-science.com, Fax: 011 44 1865 721205) pp. 870-881 - issn: 1351-0754 - wos: WOS:000248479300002 (5) - scopus: 2-s2.0-34447527812 (6)

11573/1337251 - 2007 - Phonon anharmonicities in graphite and graphene
Bonini, Nicola; Lazzeri, Michele; Marzari, Nicola; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000250506000056 (376) - scopus: 2-s2.0-35548990688 (386)

11573/1337268 - 2007 - Oxygen K-edge XANES of germanates investigated using first-principles calculations
Cabaret, Delphine; Mauri, Francesco; Henderson, Grant S. - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000246890600030 (45) - scopus: 2-s2.0-34347341794 (46)

11573/1337207 - 2007 - Anharmonic and non-adiabatic effects in MgB2: Implications for the isotope effect and interpretation of Raman spectra
Calandra, Matteo; Lazzeri, Michele; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICA. C, SUPERCONDUCTIVITY (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. 38-44 - issn: 0921-4534 - wos: WOS:000247489700005 (44) - scopus: 2-s2.0-34248574847 (45)

11573/1337242 - 2007 - Electron-phonon coupling and electron self-energy in electron-doped graphene: Calculation of angular-resolved photoemission spectra
Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000251326900084 (150) - scopus: 2-s2.0-36049027406 (160)

11573/1337254 - 2007 - Electronic structure of heavily doped graphene: The role of foreign atom states
Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000250620600022 (56) - scopus: 2-s2.0-35648941251 (61)

11573/1337197 - 2007 - Kohn anomalies and nonadiabaticity in doped carbon nanotubes
Caudal, Nicolas; Saitta, A. Marco; Lazzeri, Michele; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000245329600128 (98) - scopus: 2-s2.0-33947672434 (105)

11573/1337186 - 2007 - Doping in carbon nanotubes probed by Raman and transport measurements
Das, Anindya; Sood, A. K.; Govindaraj, A.; Saitta, A. Marco; Lazzeri, Michele; Mauri, Francesco; Rao, C. N. R. - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000249786700063 (142) - scopus: 2-s2.0-34748848013 (149)

11573/1337192 - 2007 - Weak anharmonic effects in MgB2: A comparative inelastic x-ray scattering and Raman study
D'astuto, Matteo; Calandra, Matteo; Reich, Stephanie; Shukla, Abhay; Lazzeri, Michele; Mauri, Francesco; Karpinski, ; Janusz And, Zhigadlo; N., D.; Bossak, Alexei; Krisch, Michael - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000246890500121 (33) - scopus: 2-s2.0-34347233085 (37)

11573/1337182 - 2007 - Spin and orbital magnetic response in metals: Susceptibility and NMR shifts
D'avezac, Mayeul; Marzari, Nicola; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000250620600044 (47) - scopus: 2-s2.0-35649021234 (49)

11573/1337194 - 2007 - New insight in scandium-mediated growth techniques: Sc-related defects in 4H-SiC and 6H-SiC
Gerstmann, U.; Greulich-Weber, ; S., And Rauls; Spaeth, J. -M.; Kalabukhova, E. N.; Mokhov, E. N.; Mauri, F. - 01a Articolo in rivista
paper: MATERIALS SCIENCE FORUM (Trans Tech Publications Limited:Brandrain 6, CH 8037 Uetikon Switzerland:011 41 1 9221022, EMAIL: ttp@ttp.net, INTERNET: http://www.ttp.net, Fax: 011 41 1 9221033) pp. 469-472 - issn: 0255-5476 - wos: WOS:000249653900112 (1) - scopus: 2-s2.0-38549098149 (2)

11573/1337178 - 2007 - Nitrogen donor aggregation in 4H-SiC: g-tensor calculations
Gerstmann, U.; Rauls, E.; Greulich-Weber, S.; Kalabukhova, E. N.; Savchenko, D. V.; Poeppl, A.; Mauri, F. - 01a Articolo in rivista
paper: MATERIALS SCIENCE FORUM (Trans Tech Publications Limited:Brandrain 6, CH 8037 Uetikon Switzerland:011 41 1 9221022, EMAIL: ttp@ttp.net, INTERNET: http://www.ttp.net, Fax: 011 41 1 9221033) pp. 391-394 - issn: 0255-5476 - wos: WOS:000249653900093 (18) - scopus: 2-s2.0-36049015998 (16)

11573/1337205 - 2007 - First principles NMR calculations of phenylphosphinic acId C(6)H(5)HPO(OH). Assignments, orientation of tensors by local field experiments and effect of molecular motion
Gervais, C.; Coelho, C.; Azais, T.; Maquet, J.; Laurent, G.; Pourpoint, F.; Bonhomme, C.; Florian, P.; Alonso, B.; Guerrero, G.; Mutin, P. H.; Mauri, F. - 01a Articolo in rivista
paper: JOURNAL OF MAGNETIC RESONANCE (Academic Press Incorporated:6277 Sea Harbor Drive:Orlando, FL 32887:(800)543-9534, (407)345-4100, EMAIL: ap@acad.com, INTERNET: http://www.idealibrary.com, Fax: (407)352-3445) pp. 131-140 - issn: 1090-7807 - wos: WOS:000247982800017 (43) - scopus: 2-s2.0-34250220348 (42)

11573/1337203 - 2007 - A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems
Joyce, Sian A.; Yates, Jonathan R.; Pickard, Chris J.; Mauri, Francesco - 01a Articolo in rivista
paper: THE JOURNAL OF CHEMICAL PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0021-9606 - wos: WOS:000251325100008 (72) - scopus: 2-s2.0-36549061910 (74)

11573/1337188 - 2007 - Breakdown of the adiabatic approximation in a doped graphene monolayer and in metallic carbon nanotubes
Lazzeri, Michele; Saitta, A. Marco; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICA STATUS SOLIDI B-BASIC RESEARCH (-Weinheim : Wiley-VCH-Verl.. -Berlin Germany: Akademie-Verlag GmbH) pp. 4118-4123 - issn: 0370-1972 - wos: WOS:000251355800058 (2) - scopus: 2-s2.0-36849063081 (2)

11573/1337180 - 2007 - Silicon isotopic fractionation: Assessments from first-principles methods
Meheut, M.; Blanchard, A.; Lazzeri, M.; Balan, E.; Mauri, F. - 01a Articolo in rivista
paper: GEOCHIMICA ET COSMOCHIMICA ACTA (Kidlington Oxford,United Kingdom: PERGAMON-ELSEVIER SCIENCE LTD, -New York: Pergamon Press.) pp. - - issn: 0016-7037 - wos: WOS:000248789901512 (0) - scopus: (0)

11573/1337240 - 2007 - Equilibrium isotopic fractionation in the kaolinite, quartz, water system: Prediction from first-principles density-functional theory
Meheut, Merlin; Lazzeri, Michele; Balan, Etienne; Mauri, Francesco - 01a Articolo in rivista
paper: GEOCHIMICA ET COSMOCHIMICA ACTA (Kidlington Oxford,United Kingdom: PERGAMON-ELSEVIER SCIENCE LTD, -New York: Pergamon Press.) pp. 3170-3181 - issn: 0016-7037 - wos: WOS:000247895700003 (166) - scopus: 2-s2.0-34250350509 (176)

11573/1336831 - 2007 - Breakdown of the adiabatic Born-Oppenheimer approximation in graphene
Pisana, Simone; Lazzeri, Michele; Casiraghi, Cinzia; Novoselov, Kostya S.; Geim, A. K.; Ferrari, Andrea C.; Mauri, Francesco - 01a Articolo in rivista
paper: NATURE MATERIALS (London: Nature Publishing Group.) pp. 198-201 - issn: 1476-1122 - wos: WOS:000244570700017 (1147) - scopus: 2-s2.0-33847655495 (1195)

11573/1336995 - 2007 - Optical phonons of graphene and nanotubes
Piscanec, S.; Lazzeri, M.; Mauri, F.; Ferrari, A. C. - 01a Articolo in rivista
paper: THE EUROPEAN PHYSICAL JOURNAL. SPECIAL TOPICS (Sono indicati tutti e tre come editori: EDP Sciences, Società Italiana di Fisica and Springer Berlin Heidelberg.) pp. 159-170 - issn: 1951-6355 - wos: WOS:000249758000018 (34) - scopus: 2-s2.0-34848886033 (38)

11573/1336829 - 2007 - Optical phonons in carbon nanotubes: Kohn anomalies, Peierls distortions, and dynamic effects
Piscanec, Stefano; Lazzeri, Michele; Robertson, J.; Ferrari, Andrea C.; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000243895400151 (419) - scopus: 2-s2.0-33846703415 (429)

11573/1337262 - 2007 - Calcium phosphates and hydroxyapatite. Solid-state NMR experiments and first-principles calculations
Pourpoint, F.; Gervais, C.; Bonhomme-Coury, L.; Azais, T.; Coelho, C.; Mauri, F.; Alonso, B.; Babonneau, F.; Bonhomme, C. - 01a Articolo in rivista
paper: APPLIED MAGNETIC RESONANCE (Springer-Verlag Wien:Sachsenplatz 4-6, PO Box 89, A-1201 Vienna Austria:011 43 1 3302415, EMAIL: springer@springer.co.at, INTERNET: http://link.springer-ny.com, Fax: 011 43 1 3302426) pp. 435-457 - issn: 0937-9347 - wos: WOS:000254940100002 (78) - scopus: 2-s2.0-38149002941 (79)

11573/1337266 - 2007 - First principles calculations of NMR parameters in biocompatible materials science: The case study of calcium phosphates, beta- and gamma-Ca(PO3)(2). combination with MAS-J experiments
Pourpoint, Frederique; Kolassiba, Adi; Gervais, Christel; Azais, Thierry; Bonhomme-Coury, Laure; Bonhomme, Christian; Mauri, Francesco - 01a Articolo in rivista
paper: CHEMISTRY OF MATERIALS (American Chemical Society:1155 Sixteenth Street Northwest:Washington, DC 20036:(800)227-5558, EMAIL: service@acs.org, INTERNET: http://www.pubs.acs.org, Fax: (614)447-3671) pp. 6367-6369 - issn: 0897-4756 - wos: WOS:000251733600002 (38) - scopus: 2-s2.0-38149035962 (42)

11573/1337200 - 2007 - Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials
Yates, Jonathan R.; Pickard, Chris J.; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000248496200055 (754) - scopus: 2-s2.0-34347399805 (761)

11573/1337012 - 2006 - First-principles study of the OH-stretching modes of gibbsite
Balan, E; Lazzeri, M; Morin, G; Mauri, F - 01a Articolo in rivista
paper: AMERICAN MINERALOGIST (Mineralogical Society of America:1015 18th Street Northwest, Suite 601:Washington, DC 20036:(202)775-4344, EMAIL: business@minsocam.org, INTERNET: http://www.minsocam.org, Fax: (202)775-0018) pp. 115-119 - issn: 0003-004X - wos: WOS:000234527900015 (112) - scopus: 2-s2.0-33645139673 (118)

11573/1337014 - 2006 - Origin of superconductivity of CaC6 and of other intercalated graphites
Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICA STATUS SOLIDI B-BASIC RESEARCH (-Weinheim : Wiley-VCH-Verl.. -Berlin Germany: Akademie-Verlag GmbH) pp. 3458-3463 - issn: 0370-1972 - wos: WOS:000242187000103 (12) - scopus: 2-s2.0-33751226900 (15)

11573/1337021 - 2006 - Possibility of superconductivity in graphite intercalated with alkaline earths investigated with density functional theory
Calandra, Matteo; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000240871700071 (55) - scopus: 2-s2.0-33748762480 (58)

11573/1336104 - 2006 - Raman spectrum of graphene and graphene layers
Ferrar, A. C.; Meyer, J. C.; Scardaci, V. And Casiraghi C.; Lazzeri, M.; Mauri, F.; Piscanec, S.; Jiang, D.; Novoselov, K. S.; Roth, S.; Geim, A. K. - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000241757600056 (13307) - scopus: 2-s2.0-33750459007 (13166)

11573/1336997 - 2006 - Coupled dynamics of electrons and phonons in metallic nanotubes: Current saturation from hot-phonon generation
Lazzeri, M; Mauri, F - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000237155800102 (97) - scopus: 2-s2.0-33646237377 (102)

11573/1337001 - 2006 - Phonon linewidths and electron-phonon coupling in graphite and nanotubes
Lazzeri, M; Piscanec, S; Mauri, F; Ferrari, Ac; Robertson, J - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000237155100113 (306) - scopus: 2-s2.0-33646243602 (328)

11573/1337008 - 2006 - Nonadiabatic Kohn anomaly in a doped graphene monolayer
Lazzeri, Michele; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000243167300036 (439) - scopus: 2-s2.0-33846352893 (475)

11573/1337017 - 2006 - Magnetic response and NMR spectra of carbon nanotubes from ab initio calculations
Marques, Mal; D'avezac, M; Mauri, F - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000236467400130 (71) - scopus: 2-s2.0-33645383282 (74)

11573/1337025 - 2006 - EPR g-tensor of paramagnetic centers in yttria-stabilized zirconia from first-principles calculations
Pietrucci, F; Bernasconi, M; Di Valentin, C; Mauri, F; Pickard, Cj - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000237153800041 (31) - scopus: 2-s2.0-33646363055 (35)

11573/1337004 - 2006 - Study of insulator to metal transition in Rb4C60 by coherent and incoherent X-ray scattering under pressure
Sabouri-Dodaran, A. A.; Bellin, Ch.; Marangolo, M.; Mauri, F.; Fiquet, G.; Loupias, G.; Mezouar, M.; Buslaps, Th.; Herold, C.; Rachdi, F.; Rabii, S. - 01a Articolo in rivista
paper: JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (Elsevier Science Limited:Oxford Fulfillment Center, PO Box 800, Kidlington Oxford OX5 1DX United Kingdom:011 44 1865 843000, 011 44 1865 843699, EMAIL: asianfo@elsevier.com, tcb@elsevier.co.UK, INTERNET: http://www.elsevier.com, http://www.elsevier.com/locate/shpsa/, Fax: 011 44 1865 843010) pp. 1132-1136 - issn: 0022-3697 - wos: WOS:000239261500050 (1) - scopus: 2-s2.0-33744933738 (1)

11573/1337072 - 2005 - First-principles study of OH-stretching modes in kaolinite, dickite, and nacrite
Balan, E; Lazzeri, M; Saitta, Am; Allard, T; Fuchs, Y; Mauri, F - 01a Articolo in rivista
paper: AMERICAN MINERALOGIST (Mineralogical Society of America:1015 18th Street Northwest, Suite 601:Washington, DC 20036:(202)775-4344, EMAIL: business@minsocam.org, INTERNET: http://www.minsocam.org, Fax: (202)775-0018) pp. 50-60 - issn: 0003-004X - wos: WOS:000226318500007 (83) - scopus: 2-s2.0-12444333591 (93)

11573/1337059 - 2005 - First-principles calculation of the O-17 NMR parameters of a calcium aluminosilicate glass
Benoit, M; Profeta, M; Mauri, F; Pickard, Cj; Tuckerman, Me - 01a Articolo in rivista
paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 6052-6060 - issn: 1520-6106 - wos: WOS:000228111200005 (77) - scopus: 2-s2.0-17044422204 (83)

11573/1337057 - 2005 - XANES calculation with an efficient ``Non Muffin-Tin'' method: Application to the angular dependence of the AlK-edge in corundum
Cabaret, Delphine; Gaudry, Emilie; Taillefumier, Mathieu; Sainctavit, Philippe; Mauri, Francesco - 01a Articolo in rivista
paper: PHYSICA SCRIPTA (Royal Swedish Academy of Sciences:Publications Department, Box 50005, S-104 05 Stockholm Sweden:011 46 8 1664480, INTERNET: http://www.kva.se/eng/index.html, Fax: 011 46 8 166405, 011 46 8 6739590) pp. 131-133 - issn: 0031-8949 - wos: WOS:000204272100028 (33) - scopus: (0)

11573/1336000 - 2005 - Theoretical explanation of superconductivity in C6Ca
Calandra, M.; Mauri, F. - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000233724000056 (205) - scopus: 2-s2.0-28844432933 (225)

11573/1337048 - 2005 - Electron-phonon coupling and phonon self-energy in MgB2: interpretation of MgB2 Raman spectra
Calandra, M; Mauri, F - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000228013500058 (45) - scopus: 2-s2.0-16344388408 (48)

11573/1337050 - 2005 - Electronic-enthalpy functional for finite systems under pressure
Cococcioni, M; Mauri, F; Ceder, G; Marzari, N - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000228390600021 (40) - scopus: 2-s2.0-18144419406 (41)

11573/1337054 - 2005 - Density functional theory description of hole-trapping in SiO2: A self-interaction-corrected approach
D'avezac, M; Calandra, M; Mauri, F - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000230244300043 (83) - scopus: 2-s2.0-33344469727 (90)

11573/1337074 - 2005 - Ab initio calculation of the CrK edge in alpha-Al2O3 : Cr3+
Gaudry, E.; Cabaret, D.; Sainctavit, Ph.; Brouder, Ch.; Mauri, F.; Rogalev, A.; Goulon, J. - 01a Articolo in rivista
paper: PHYSICA SCRIPTA (Royal Swedish Academy of Sciences:Publications Department, Box 50005, S-104 05 Stockholm Sweden:011 46 8 1664480, INTERNET: http://www.kva.se/eng/index.html, Fax: 011 46 8 166405, 011 46 8 6739590) pp. 191-193 - issn: 0031-8949 - wos: WOS:000204272100047 (4) - scopus: 2-s2.0-33645622978 (7)

11573/1337038 - 2005 - X-ray natural linear dichroism (XNLD) applied to the determination of relaxations around transition metal impurities in alpha-Al2O3
Gaudry, E.; Kiratisin, A.; Sainctavit, Ph.; Brouder, Ch.; Mauri, F.; Ramos, A.; Rogalev, A.; Goulon, J. - 01a Articolo in rivista
paper: PHYSICA SCRIPTA (Royal Swedish Academy of Sciences:Publications Department, Box 50005, S-104 05 Stockholm Sweden:011 46 8 1664480, INTERNET: http://www.kva.se/eng/index.html, Fax: 011 46 8 166405, 011 46 8 6739590) pp. 1041-1043 - issn: 0031-8949 - wos: WOS:000204272100316 (2) - scopus: 2-s2.0-42149146039 (2)

11573/1337030 - 2005 - Structural relaxations around Ti, Cr and Fe impurities in alpha-Al2O3 probed by x-ray absorption near-edge structure combined with first-principles calculations
Gaudry, E; Cabaret, D; Sainctavit, P; Brouder, C; Mauri, F; Goulon, J; Rogalev, A - 01a Articolo in rivista
paper: JOURNAL OF PHYSICS. CONDENSED MATTER (IOP Publishing Limited:Dirac House, Temple Back, Bristol BS1 6BE United Kingdom:011 44 117 9297481, EMAIL: custserv@iop.org, INTERNET: http://www.iop.org, Fax: 011 44 117 9294318) pp. 5467-5480 - issn: 0953-8984 - wos: WOS:000232447200005 (50) - scopus: 2-s2.0-24344439702 (53)

11573/1337045 - 2005 - Combined first-principles computational and experimental multinuclear solid-state NMR investigation of amino acids
Gervais, C; Dupree, R; Pike, Kj; Bonhomme, C; Profeta, M; Pickard, Cj; Mauri, F - 01a Articolo in rivista
paper: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY (American Chemical Society:1155 Sixteenth Street Northwest:Washington, DC 20036:(800)227-5558, EMAIL: service@acs.org, INTERNET: http://www.pubs.acs.org, Fax: (614)447-3671) pp. 6960-6969 - issn: 1089-5639 - wos: WOS:000231042500023 (165) - scopus: 2-s2.0-23844525163 (171)

11573/1337080 - 2005 - Theoretical investigation of moganite
Hantsch, U; Winkler, B; Pickard, Cj; Gale, Jd; Warren, Mc; Milman, V; Mauri, F - 01a Articolo in rivista
paper: EUROPEAN JOURNAL OF MINERALOGY (- Göttingen: Copernicus Publications, -Stuttgart Germany: E Schweizerbartische Verlagsbuchhandlung) pp. 21-30 - issn: 0935-1221 - wos: WOS:000228105100003 (11) - scopus: 2-s2.0-14944368211 (11)

11573/1337041 - 2005 - Electron transport and hot phonons in carbon nanotubes
Lazzeri, M; Piscanec, S; Mauri, F; Ferrari, Ac; Robertson, J - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000233724000052 (250) - scopus: 2-s2.0-28844492067 (261)

11573/1337063 - 2005 - Ab initio resonant Raman spectra of diamond-like carbons
Piscanec, S; Mauri, F; Ferrari, Ac; Lazzeri, M; Robertson, J - 01a Articolo in rivista
paper: DIAMOND AND RELATED MATERIALS (Elsevier BV:PO Box 211, 1000 AE Amsterdam Netherlands:011 31 20 4853757, 011 31 20 4853642, 011 31 20 4853641, EMAIL: nlinfo-f@elsevier.nl, INTERNET: http://www.elsevier.nl, Fax: 011 31 20 4853598) pp. 1078-1083 - issn: 0925-9635 - wos: WOS:000229751400158 (48) - scopus: 2-s2.0-18444365647 (56)

11573/1337078 - 2005 - First-principles calculation of O-17 and Mg-25 NMR shieldings in MgO at finite temperature: Rovibrational effect in solids
Rossano, S; Mauri, F; Pickard, Cj; Farnan, I - 01a Articolo in rivista
paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 7245-7250 - issn: 1520-6106 - wos: WOS:000228419100050 (65) - scopus: 2-s2.0-18144397474 (60)

11573/1337061 - 2005 - Raman spectra of BN nanotubes: Ab initio and bond-polarizability model calculations
Wirtz, L; Lazzeri, M; Mauri, F; Rubio, A - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000230276900018 (40) - scopus: 2-s2.0-28244486404 (42)

11573/1337032 - 2005 - A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen
Yates, Jr; Dobbins, Se; Pickard, Cj; Mauri, F; Ghi, Py; Harris, Rk - 01a Articolo in rivista
paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 1402-1407 - issn: 1463-9076 - wos: WOS:000227707200011 (131) - scopus: 2-s2.0-17144369144 (129)

11573/1337084 - 2005 - An investigation of weak CH center dot center dot center dot O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy
Yates, Jr; Pham, Tn; Pickard, Cj; Mauri, F; Amado, Am; Gil, Am; Brown, Sp - 01a Articolo in rivista
paper: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ([Washington, USA: American Chemical Society] 1879-) pp. 10216-10220 - issn: 0002-7863 - wos: WOS:000230700700037 (171) - scopus: 2-s2.0-22944463845 (177)

11573/1337034 - 2004 - First-principles calculation of O-17, Si-29, and Na-23 NMR spectra of sodium silicate crystals and glasses
Charpentier, T; Ispas, S; Profeta, M; Mauri, F; Pickard, Cj - 01a Articolo in rivista
paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 4147-4161 - issn: 1520-6106 - wos: WOS:000220524500031 (162) - scopus: 2-s2.0-1842763794 (171)

11573/835930 - 2004 - Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid
Christel, Gervais; Mickaël, Profeta; Vincent, Lafond; Christian, Bonhomme; Thierry, Azaïs; Hubert, Mutin; Chris J., Pickard; Mauri, Francesco; Florence, Babonneau - 01a Articolo in rivista
paper: MAGNETIC RESONANCE IN CHEMISTRY (John Wiley & Sons Limited:1 Oldlands Way, Bognor Regis, P022 9SA United Kingdom:011 44 1243 779777, EMAIL: cs-journals@wiley.co.uk, INTERNET: http://www.wiley.co.uk, Fax: 011 44 1243 843232) pp. 445-452 - issn: 0749-1581 - wos: WOS:000220830300005 (90) - scopus: 2-s2.0-10944263692 (87)

11573/1336800 - 2003 - First-principles calculation of vibrational Raman spectra in large systems: Signature of small rings in crystalline SiO2
Lazzeri, M; Mauri, F - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000180579200040 (305) - scopus: 2-s2.0-0037462891 (213)

11573/1336815 - 2003 - Accurate first principles prediction of O-17 NMR parameters in SiO2: Assignment of the zeolite ferrierite spectrum
Profeta, M; Mauri, F; Pickard, Cj - 01a Articolo in rivista
paper: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY ([Washington, USA: American Chemical Society] 1879-) pp. 541-548 - issn: 0002-7863 - wos: WOS:000180311800047 (365) - scopus: 2-s2.0-0037438416 (366)

11573/1336798 - 2002 - X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and alpha-quartz
Taillefumier, M; Cabaret, D; Flank, Am; Mauri, F - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000179677900033 (272) - scopus: 2-s2.0-84860727023 (54)

11573/1337238 - 2001 - First principles study of water adsorption on the (100) surface of zircon: Implications for zircon dissolution
Balan, E; Mauri, F; Muller, Jp; Calas, G - 01a Articolo in rivista
paper: AMERICAN MINERALOGIST (Mineralogical Society of America:1015 18th Street Northwest, Suite 601:Washington, DC 20036:(202)775-4344, EMAIL: business@minsocam.org, INTERNET: http://www.minsocam.org, Fax: (202)775-0018) pp. 910-914 - issn: 0003-004X - wos: WOS:000169810000015 (11) - scopus: 2-s2.0-0034908455 (11)

11573/1336792 - 2001 - First-principles modeling of the infrared spectrum of kaolinite
Balan, E; Saitta, Am; Mauri, F; Calas, G - 01a Articolo in rivista
paper: AMERICAN MINERALOGIST (Mineralogical Society of America:1015 18th Street Northwest, Suite 601:Washington, DC 20036:(202)775-4344, EMAIL: business@minsocam.org, INTERNET: http://www.minsocam.org, Fax: (202)775-0018) pp. 1321-1330 - issn: 0003-004X - wos: WOS:000172417200001 (194) - scopus: 2-s2.0-0035659561 (211)

11573/1336796 - 2001 - Atomic structure of icosahedral B4C boron carbide from a first principles analysis of NMR spectra
Mauri, F; Vast, N; Pickard, Cj - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 0031-9007 - wos: WOS:000170592500032 (122) - scopus: 2-s2.0-4143104344 (146)

11573/1336794 - 2001 - All-electron magnetic response with pseudopotentials: NMR chemical shifts
Pickard, Cj; Mauri, F - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000169531200014 (1419) - scopus: 2-s2.0-0034900588 (1461)

11573/1337228 - 2001 - Theory of resonant Raman scattering of tetrahedral amorphous carbon
Profeta, M; Mauri, F - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. - - issn: 1098-0121 - wos: WOS:000169531200082 (31) - scopus: 2-s2.0-0034907347 (31)

11573/1337230 - 2001 - Crystallographic distortion around chromium and iron in rubies and sapphires
Sainctavit, P; Kiratisin, A; Brouder, C; Mauri, F; Rogalev, A; Goulon, J - 01a Articolo in rivista
paper: RADIATION EFFECTS AND DEFECTS IN SOLIDS (Taylor & Francis Limited:Rankine Road, Basingstoke RG24 8PR United Kingdom:011 44 1256 813035, EMAIL: madeline.sims@tandf.co.uk, info@tandf.co.uk, INTERNET: http://www.tandf.co.uk, Fax: 011 44 1256 330245) pp. 95-99 - issn: 1042-0150 - wos: WOS:000173331300017 (1) - scopus: 2-s2.0-0347120857 (1)

11573/1336788 - 1999 - Two-dimensional self-assembly of supramolecular clusters and chains
Bohringer, M; Morgenstern, K; Schneider, Wd; Berndt, R; Mauri, F; De Vita, A; Car, R - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 324-327 - issn: 0031-9007 - wos: WOS:000081358900021 (362) - scopus: 2-s2.0-0038826475 (379)

11573/1336782 - 1996 - Density-functional theory of the nonlinear optical susceptibility: Application to cubic semiconductors
Dalcorso, A; Mauri, F; Rubio, A - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 15638-15642 - issn: 0163-1829 - wos: WOS:A1996UT77000049 (100) - scopus: 2-s2.0-0001533774 (115)

11573/1336786 - 1996 - Ab initio theory of NMR chemical shifts in solids and liquids
Mauri, F; Pfrommer, Bg; Louie, Sg - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 5300-5303 - issn: 0031-9007 - wos: WOS:A1996VY95200039 (229) - scopus: 2-s2.0-0001109404 (240)

11573/1336784 - 1996 - Phonon softening and superconductivity in tellurium under pressure
Mauri, F; Zakharov, O; De Gironcoli, S; Louie, Sg; Cohen, Ml - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 1151-1154 - issn: 0031-9007 - wos: WOS:A1996VA47600043 (66) - scopus: 2-s2.0-6144221790 (68)

11573/1336778 - 1995 - TOTAL-ENERGY GLOBAL OPTIMIZATIONS USING NONORTHOGONAL LOCALIZED ORBITALS
Kim, Jn; Mauri, F; Galli, G - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 1640-1648 - issn: 1098-0121 - wos: WOS:A1995RL52500044 (167) - scopus: 2-s2.0-0000303596 (172)

11573/1336780 - 1995 - FIRST-PRINCIPLES STUDY OF EXCITONIC SELF-TRAPPING IN DIAMOND
Mauri, F; Car, R - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 3166-3169 - issn: 0031-9007 - wos: WOS:A1995TB16100035 (64) - scopus: 2-s2.0-3543057798 (68)

11573/1336766 - 1994 - WANNIER AND BLOCH ORBITAL COMPUTATION OF THE NONLINEAR SUSCEPTIBILITY
Dalcorso, A; Mauri, F - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 5756-5759 - issn: 0163-1829 - wos: WOS:A1994PG28300093 (57) - scopus: 2-s2.0-0000106208 (64)

11573/1336772 - 1994 - LARGE-SCALE QUANTUM SIMULATIONS - C-60 IMPACTS ON A SEMICONDUCTING SURFACE
Galli, G; Mauri, F - 01a Articolo in rivista
paper: PHYSICAL REVIEW LETTERS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 3471-3474 - issn: 0031-9007 - wos: WOS:A1994PX38700036 (64) - scopus: 2-s2.0-5544255871 (68)

11573/1336774 - 1994 - ELECTRONIC-STRUCTURE CALCULATIONS AND MOLECULAR-DYNAMICS SIMULATIONS WITH LINEAR SYSTEM-SIZE SCALING
Mauri, F; Galli, G - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 4316-4326 - issn: 1098-0121 - wos: WOS:A1994PD75300006 (169) - scopus: 2-s2.0-0001336950 (170)

11573/1336768 - 1994 - ACCELERATION SCHEMES FOR AB-INITIO MOLECULAR-DYNAMICS SIMULATIONS AND ELECTRONIC-STRUCTURE CALCULATIONS
Tassone, F; Mauri, F; Car, R - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 10561-10573 - issn: 0163-1829 - wos: WOS:A1994PP12400015 (155) - scopus: 2-s2.0-0000064930 (161)

11573/1336762 - 1993 - ORBITAL FORMULATION FOR ELECTRONIC-STRUCTURE CALCULATIONS WITH LINEAR SYSTEM-SIZE SCALING
Mauri, F; Galli, G; Car, R - 01a Articolo in rivista
paper: PHYSICAL REVIEW. B, CONDENSED MATTER (American Institute of Physics:2 Huntington Quadrangle, Suite 1NO1:Melville, NY 11747:(800)344-6902, (631)576-2287, EMAIL: subs@aip.org, INTERNET: http://www.aip.org, Fax: (516)349-9704) pp. 9973-9976 - issn: 0163-1829 - wos: WOS:A1993KZ50800109 (352) - scopus: 2-s2.0-33645704666 (372)

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