LORENZO GONTRANI

Researcher

email: lorenzo.gontrani@uniroma1.it
phone: 06 4991 3740
building: CU014
room: 162

Born in Palermo on 6 April 1974, after high school (scientific maturity), he graduated in Chemistry (University of Rome "La Sapienza") in 1998 in the diffractometric structural chemistry group (X-rays). In 2002, he obtained a PhD in Chemical Sciences at the University of Pisa in the Theoretical Chemistry group - PCM (Proff. J. Tomasi and B. Mennucci). After a few years of employment in the pharmaceutical start-up C4T, where he developed computational methodologies in the field of drug discovery and bioinformatics, he spent a few years at CASPUR, University of Cagliari, La Sapienza and CNR-ISM as a fellow or research fellow. During this period, he was involved in theoretical and experimental studies (XRD, IR) of pure and mixed ionic and molecular liquids. He has participated in national and international projects (FIRB, PRIN, Prace TIER-0, ISCRA-C, ESRF) as principal investigator or investigator. He was a visiting fellow at the Blaise Pascal University of Clermont-Ferrand and at the QUILL laboratories in Belfast. In 2019-2020 he was appointed as contract lecturer in "General Chemistry" at Pharmacy (Rome Tor Vergata). Author of 94 publications (2256 citations / H26-Scopus) and referee of international journals in the sector, he supervised the activities of 12 Bachelor's, 6 Master's and 6 PhD theses. He is a member of the editorial board of the magazines Molecules, Symmetry and Crystals. He obtained the National Scientific Qualification as Associate Professor in the SSD CHIM / 02, period 2018-2024, and for the sectors CHIM / 07 and FIS / 03, period 2020-2029. He is currently a fixed-term researcher type A (RTD-A) at the Chemistry Department of the University of Rome “La Sapienza” (Chemistry). His current research line deals with the modeling and experimental characterization of low melting eutectic solvents (DES) and inorganic systems, such as nano particles of oxidized graphene and oligoins functionalized with metal ions / atoms.

Research products

11573/398281 - 9999 - ENERGY DISPERSIVE X-RAY DIFFRACTION IN CULTURAL HERITAGE SCIENCE: THE WINNING DUO OF STRUCTURAL AND ELEMENTAL ANALYSIS

Gontrani, Lorenzo; Caminiti, Ruggero; Saladino, M. L.; Caponetti, E; Chillura Martino, D. - 02a Capitolo o Articolo

book: Conservation Science – An - ()

11573/1688423 - 2023 - MD Simulations and X-Ray scattering

Gontrani, L.; Di Muzio, S.; Ramondo, F.; Carbone, M.; Mariani, A. - 02a Capitolo o Articolo

book: Comprehensive computational chemistry - (978-0-12-823256-9)

11573/1691296 - 2023 - A new push–pull dye for semi-transparent p-type dye-sensitized solar cells: tuning conjugation by sexithiophene chain engineering

Scarano, Vincenzo; Gontrani, Lorenzo; Zarate, Ana Yancy Segura; Galliano, Simone; Borrelli, Raffaele; Carbone, Marilena; Dini, Danilo; Mirante, Daniele; Feroci, Marta; Bonomo, Matteo; Mattiello, Leonardo - 01a Articolo in rivista

paper: SOLAR ENERGY (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. 1-19 - issn: 0038-092X - wos: WOS:001110426600001 (2) - scopus: 2-s2.0-85175446875 (1)

11573/1615407 - 2022 - Novel thienyl DPP derivatives functionalized with terminal electron acceptor groups: synthesis, optical properties and OFET performance

Fusco, Sandra; Barra, Mario Phd; Gontrani, Lorenzo; Bonomo, Matteo; Chianese, Federico; Galliano, Simone; Centore, Roberto; Cassinese, Antonio; Carbone, Marilena; Carella, Antonio - 01a Articolo in rivista

paper: CHEMISTRY-A EUROPEAN JOURNAL (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. 1-12 - issn: 0947-6539 - wos: WOS:000772905900001 (16) - scopus: 2-s2.0-85127257147 (14)

11573/1655154 - 2022 - NOVEL SYNTHESIS OF METAL OXIDE NANOPARTICLES FROM TYPE IV DEEP EUTECTIC SOLVENTS

Gontrani, Lorenzo; Carbone, Marilena; Tommasa Donia, Domenica; Maria Bauer, Elvira; Tagliatesta, Pietro - 04b Atto di convegno in volume

conference: Inorg2022 - XLVIII Congresso Nazionale di Chimica Inorganica (Pisa)

book: Book of Abstracts - Inorg2022 - XLVIII Congresso Nazionale di Chimica Inorganica - ()

11573/1657801 - 2022 - Novel Synthesis of Zinc Oxide Nanoparticles from Type IV Deep Eutectic Solvents

Gontrani, Lorenzo; Donia, Domenica Tommasa; Maria Bauer, Elvira; Tagliatesta, Pietro; Carbone, Marilena - 01a Articolo in rivista

paper: INORGANICA CHIMICA ACTA (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 Editore precedente:Prof Ugo Croatto Luogo pubbl. Padova Ultimo luogo pubblicazione: Lausanne.) pp. 1-7 - issn: 0020-1693 - wos: WOS:000921508700003 (20) - scopus: 2-s2.0-85140996847 (21)

11573/1657800 - 2022 - Highly Specific Silver Ion Detection by Fluorescent Carbon Quantum Dots

Gontrani, Lorenzo; Maria Bauer, Elvira; Nucara, Alessandro; Tagliatesta, Pietro; Carbone, Marilena - 01a Articolo in rivista

paper: CHEMOSENSORS (Basel : MDPI) pp. 1-15 - issn: 2227-9040 - wos: WOS:000856277200001 (9) - scopus: 2-s2.0-85138695502 (9)

11573/1623799 - 2022 - Recent Advances in the Synthesis of Inorganic Materials Using Environmentally Friendly Media

Gontrani, Lorenzo; Tagliatesta, Pietro; Donia, Domenica Tommasa; Bauer, Elvira Maria; Bonomo, Matteo; Carbone, Marilena - 01g Articolo di rassegna (Review)

paper: MOLECULES (Basel: MDPI Berlin: Springer, 1996-) pp. 1-21 - issn: 1420-3049 - wos: WOS:000781459800001 (7) - scopus: 2-s2.0-85127464802 (7)

11573/1662280 - 2022 - Critical Assessment of the Sustainability of Deep Eutectic Solvents: A Case Study on Six Choline Chloride-Based Mixtures

Nejrotti, Stefano; Antenucci, Achille; Pontremoli, Carlotta; Gontrani, Lorenzo; Barbero, Nadia; Carbone, Marilena; Bonomo, Matteo - 01g Articolo di rassegna (Review)

paper: ACS OMEGA (Washington, D.C. : American Chemical Society, 2016-) pp. 47449-47461 - issn: 2470-1343 - wos: WOS:000897448500001 (34) - scopus: 2-s2.0-85144483708 (34)

11573/1557744 - 2021 - How do arenediazonium salts behave in deep eutectic solvents? A combined experimental and computational approach

Antenucci, Achille; Bonomo, Matteo; Ghigo, Giovanni; Gontrani, Lorenzo; Barolo, Claudia; Dughera, Stefano - 01a Articolo in rivista

paper: JOURNAL OF MOLECULAR LIQUIDS (Amsterdam, Netherlands: Elsevier BV) pp. - - issn: 0167-7322 - wos: WOS:000691312600051 (14) - scopus: 2-s2.0-85110119798 (14)

11573/1546084 - 2021 - Laser vs. thermal treatments of green pigment PG36. Coincidence and toxicity of processes

Bauer, Elvira Maria; Cecchetti, Daniele; Guerriero, Ettore; Nistico', Steven; Germinario, Giulia; Sennato, Simona; Gontrani, Lorenzo; Tagliatesta, Pietro; Carbone, Marilena - 01a Articolo in rivista

paper: ARCHIVES OF TOXICOLOGY (Springer Verlag Germany:Tiergartenstrasse 17, D 69121 Heidelberg Germany:011 49 6221 3450, EMAIL: g.braun@springer.de, INTERNET: http://www.springer.de, Fax: 011 49 6221 345229) pp. - - issn: 0340-5761 - wos: WOS:000647018400001 (2) - scopus: 2-s2.0-85105879837 (2)

11573/1527577 - 2021 - Room Temperature Syntheses of ZnO and Its Structure

Donia, Domenica; Bauer, Elvira Maria; Missori, Mauro; Roselli, Ludovica; Cecchetti, Daniele; Tagliatesta, Pietro; Gontrani, Lorenzo; Carbone, Marilena - 01a Articolo in rivista

paper: SYMMETRY (Basel : Molecular Diversity Preservation International) pp. 1-12 - issn: 2073-8994 - wos: WOS:000643625300001 (16) - scopus: 2-s2.0-85105275847 (19)

11573/1568159 - 2021 - Detection of Heavy Metals in Water Using Graphene Oxide Quantum Dots: An Experimental and Theoretical Study

Gontrani, Lorenzo; Pulci, Olivia; Carbone, Marilena; Pizzoferrato, Roberto; Prosposito, Paolo - 01a Articolo in rivista

paper: MOLECULES (Basel: MDPI Berlin: Springer, 1996-) pp. 1-14 - issn: 1420-3049 - wos: WOS:000701863500001 (11) - scopus: 2-s2.0-85114891000 (13)

11573/1390948 - 2020 - Dendrimer crown-ether tethered multi-wall carbon nanotubes support methyltrioxorhenium in the selective oxidation of olefins to epoxides

Bizzarri, Bruno Mattia; Fanelli, Angelica; Botta, Lorenzo; Sadun, Claudia; Gontrani, Lorenzo; Ferella, Francesco; Crucianelli, Marcello; Saladino, Raffaele - 01a Articolo in rivista

paper: RSC ADVANCES (London: Royal Society of Chemistry) pp. 17185-17194 - issn: 2046-2069 - wos: WOS:000533969200043 (9) - scopus: 2-s2.0-85084603236 (10)

11573/1343732 - 2020 - New pyran-based molecules as both n- and p-type sensitizers in semi-transparent dye sensitized solar cells

Bonomo, Matteo; Carella, Antonio; Borbone, Fabio; Rosato, Luisa; Dini, Danilo; Gontrani, Lorenzo - 01a Articolo in rivista

paper: DYES AND PIGMENTS (Elsevier Applied Science:An Imprint of Elsevier Science Ltd, The Boulevard, Langford Lane, Kidlington Oxford OX5 1GB United Kingdom:011 44 1865 843000, 011 44 1865 843699, EMAIL: nlinfo-f@elsevier.nl OR usinfo-f@elsevier.com OR forinfo-kyf04035@niftyserve.or.jp, INTERNET: http://www.elsevier.nl/, Fax: 011 44 1865 843010) pp. - - issn: 0143-7208 - wos: WOS:000514214600014 (22) - scopus: 2-s2.0-85076632940 (22)

11573/1437072 - 2020 - A combined electrochemical, infrared and EDXD tool to disclose Deep Eutectic Solvents formation when one precursor is liquid: Glyceline as case study

Bonomo, Matteo; Gontrani, Lorenzo; Capocefalo, Angela; Sarra, Angelo; Nucara, Alessandro; Carbone, Marilena; Postorino, Paolo; Dini, Danilo - 01a Articolo in rivista

paper: JOURNAL OF MOLECULAR LIQUIDS (Amsterdam, Netherlands: Elsevier BV) pp. - - issn: 0167-7322 - wos: WOS:000583948500103 (18) - scopus: 2-s2.0-85091204670 (18)

11573/1444702 - 2020 - Physical-chemical studies on putrescine (butane-1,4-diamine) and its solutions: Experimental and computational investigations

Campetella, M.; Cappelluti, F.; Fasolato, C.; Conte, D.; Palumbo, O.; Paolone, A.; Carbone, M.; Postorino, P.; Gontrani, L. - 01a Articolo in rivista

paper: JOURNAL OF MOLECULAR LIQUIDS (Amsterdam, Netherlands: Elsevier BV) pp. - - issn: 0167-7322 - wos: WOS:000610834000033 (1) - scopus: 2-s2.0-85095588525 (1)

11573/1448961 - 2020 - Choline Hydrogen Dicarboxylate Ionic Liquids by X-ray Scattering, Vibrational Spectroscopy and Molecular Dynamics: H-Fumarate and H-Maleate and Their Conformations

Di Muzio, Simone; Ramondo, Fabio; Gontrani, Lorenzo; Ferella, Francesco; Nardone, Michele; Benassi, Paola - 01a Articolo in rivista

paper: MOLECULES (Basel: MDPI Berlin: Springer, 1996-) pp. 1-20 - issn: 1420-3049 - wos: WOS:000589378800001 (9) - scopus: 2-s2.0-85094983422 (12)

11573/1452709 - 2020 - New Insights into the Structure of Glycols and Derivatives: A Comparative X-Ray Diffraction, Raman and Molecular Dynamics Study of Ethane-1,2-Diol, 2-Methoxyethan-1-ol and 1,2-Dimethoxy Ethane

Gontrani, Lorenzo; Tagliatesta, Pietro; Agresti, Antonio; Pescetelli, Sara; Carbone, Marilena - 01a Articolo in rivista

paper: CRYSTALS (Basel : Molecular Diversity Preservation International) pp. 1-15 - issn: 2073-4352 - wos: WOS:000592902500001 (3) - scopus: 2-s2.0-85095772129 (4)

11573/1434889 - 2020 - Excitonic Fine Structure in Emission of Linear Carbon Chains

Kutrovskaya, Stella; Osipov, Anton; Baryshev, Stepan; Zasedatelev, Anton; Samyshkin, Vladislav; Demirchyan, Sevak; Pulci, Olivia; Grassano, Davide; Gontrani, Lorenzo; Hartmann, Richard Rudolph; Portnoi, Mikhail E; Kucherik, Alexey; Lagoudakis, Pavlos G; Kavokin, Alexey - 01a Articolo in rivista

paper: NANO LETTERS (Washington, DC : American Chemical Society, c2001-) pp. 6502-6509 - issn: 1530-6984 - wos: WOS:000571442000036 (24) - scopus: 2-s2.0-85090613423 (26)

11573/1468358 - 2020 - The unseen evidence of reduced Ionicity. The elephant in (the) room temperature ionic liquids

Mariani, Alessandro; Bonomo, Matteo; Gao, Xinpei; Centrella, Barbara; Nucara, Alessandro; Buscaino, Roberto; Barge, Alessandro; Barbero, Nadia; Gontrani, Lorenzo; Passerini, Stefano - 01a Articolo in rivista

paper: JOURNAL OF MOLECULAR LIQUIDS (Amsterdam, Netherlands: Elsevier BV) pp. - - issn: 0167-7322 - wos: WOS:000632343700093 (33) - scopus: 2-s2.0-85098683859 (35)

11573/1442943 - 2020 - New insights into chloromethyl-oxirane and chloromethyl-thiirane in liquid and solid phase from low-temperature infrared spectroscopy and ab initio modeling

Palumbo, O.; Paolone, A.; Campetella, M.; Ramondo, F.; Cappelluti, F.; Gontrani, L. - 01a Articolo in rivista

paper: SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (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. - - issn: 1386-1425 - wos: WOS:000601062500016 (0) - scopus: 2-s2.0-85092757134 (1)

11573/1315673 - 2020 - A new electrochemical sensor for extra-virgin olive oils classification

Zappi, Daniele; Sadun, Claudia; Gontrani, Lorenzo; Dini, Danilo; Antonelli, Marta Letizia - 01a Articolo in rivista

paper: FOOD CONTROL (Attuale:ELSEVIER SCI LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD, ENGLAND, OXON, OX5 1GB Butterworth Heinemann Publishers:Linacre House Jordan Hill, Oxford OX2 8DP United Kingdom:011 44 1865 314569, EMAIL: bhmarketing@repp.co.uk, INTERNET: http://www.laxtonsprices.co.uk, Fax: 011 44 1865 314569) pp. - - issn: 0956-7135 - wos: WOS:000500052400019 (6) - scopus: 2-s2.0-85072556453 (6)

11573/1381520 - 2019 - Medium range interactions evidences in compounds with aliphatic lateral chain: 1-pentanoic acid, 1-pentanol and pentylammonium nitrate as test cases

Campetella, M.; Cappelluti, F.; Gontrani, L. - 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. - - issn: 0009-2614 - wos: WOS:000487794200005 (3) - scopus: 2-s2.0-85072262751 (3)

11573/1308421 - 2019 - Mesoscopic structural organization in fluorinated pyrrolidinium-based room temperature ionic liquids

Celso, F. L.; Appetecchi, G. B.; Simonetti, E.; Keiderling, U.; Gontrani, L.; Triolo, A.; Russina, O. - 01a Articolo in rivista

paper: JOURNAL OF MOLECULAR LIQUIDS (Amsterdam, Netherlands: Elsevier BV) pp. - - issn: 0167-7322 - wos: WOS:000482247900077 (14) - scopus: 2-s2.0-85067228792 (15)

11573/1264108 - 2019 - Dual effect of humidity on cesium lead bromide: enhancement and degradation of Perovskite films

Di Girolamo, Diego; Dar, M. Ibrahim; Dini, Danilo; Gontrani, Lorenzo; Caminiti, Ruggero; Mattoni, Alessandro; Grätzel, Michael; Meloni, Simone - 01a Articolo in rivista

paper: JOURNAL OF MATERIALS CHEMISTRY. A (Cambridge : RSC Publishing, 2012-) pp. 12292-12302 - issn: 2050-7488 - wos: WOS:000472465300065 (74) - scopus: 2-s2.0-85065983724 (78)

11573/1476803 - 2019 - Interaction of graphene quantum dots with metal ions in solution: an experimental and computational assessment of the optical prooerties

Gontrani, Lorenzo - 04f Poster

conference: XVLII Congresso Congresso di Chimica Fisica (Roma)

book: Book of abstract - XVLII Congresso Congresso di Chimica Fisica - ()

11573/1293094 - 2019 - In-depth physico-chemical and structural investigation of dicarboxylic acid/choline chloride NaDES: a spotlight on the importance of a rigorous preparation procedure

Gontrani, Lorenzo; Plechkova, Natalia V; Bonomo, Matteo - 01a Articolo in rivista

paper: ACS SUSTAINABLE CHEMISTRY & ENGINEERING (Washington DC: American Chemical Society, c2013-) pp. 12536-12543 - issn: 2168-0485 - wos: WOS:000475838100065 (43) - scopus: 2-s2.0-85071463955 (46)

11573/1264420 - 2019 - Microscopic structural and dynamic features in triphilic room temperature ionic liquids

Lo Celso, Fabrizio; Appetecchi, Giovanni B.; Simonetti, Elisabetta; Zhao, Man; Castner, Edward J.; Keiderling, Uwe; Gontrani, Lorenzo; Triolo, Alessandro; Russina, Olga - 01a Articolo in rivista

paper: FRONTIERS IN CHEMISTRY (Lausanne : Frontiers Media S.A., 2013-) pp. - - issn: 2296-2646 - wos: WOS:000466569600001 (25) - scopus: 2-s2.0-85064625769 (25)

11573/1476802 - 2019 - Interaction of Graphene quantum dots with metal ions in solution: an experimental and computational assessment of the optical properties, XLVII

Prosposito, Paolo; Pulci, Olivia; Pizzoferrato, Roberto; Buonocore, Francesco; Limosani, Federica; Carbone, Marilena; Gontrani, Lorenzo - 04d Abstract in atti di convegno

conference: Congresso della divisione di chimica fisica della società chimica italiana (Roma)

book: Book of abstract - XVLII Congresso Congresso di Chimica Fisica - ()

11573/1267563 - 2019 - Coupled hydroxyl and ether functionalisation in EAN derivatives: the effect of hydrogen bond donor/acceptor groups on the structural heterogeneity studied with X-Ray diffractions and fixed charge/polarizable simulations

Ramondo, Fabio; Gontrani, Lorenzo; Campetella, Marco - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 11464-11475 - issn: 1463-9076 - wos: WOS:000471025900061 (2) - scopus: 2-s2.0-85066733377 (2)

11573/1172472 - 2019 - Biologically friendly room temperature ionic liquids and nanomaterials for the development of innovative enzymatic biosensors: Part II

Zappi, Daniele; Gabriele, Serena; Gontrani, Lorenzo; Dini, Danilo; Sadun, Claudia; Marini, Federico; Antonelli, Marta Letizia - 01a Articolo in rivista

paper: TALANTA (-Oxford, United Kingdom: Elsevier Science Limited Oxford: Pergamon, 1958-) pp. 26-31 - issn: 0039-9140 - wos: WOS:000456899700004 (24) - scopus: 2-s2.0-85054827906 (30)

11573/1125432 - 2018 - First evidence of electrode reconstruction in mesoporous NiO after operation as photocathode of dye-sensitized solar cells

Bonomo, Matteo; Sheehan, Stephen; P Dowling, Denis; Gontrani, Lorenzo; Dini, Danilo - 01a Articolo in rivista

paper: CHEMISTRYSELECT (John Wiley & Sons, Inc) pp. 6729-6736 - issn: 2365-6549 - wos: WOS:000436798700003 (6) - scopus: 2-s2.0-85049249090 (7)

11573/1083617 - 2018 - Hydrogen bonding features in cholinium-based protic ionic liquids from molecular dynamics simulations

Campetella, Marco; Le Donne, Andrea; Daniele, Maddalena; Gontrani, Lorenzo; Lupi, Stefano; Bodo, Enrico; Leonelli, Francesca - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 2635-2645 - issn: 1520-6106 - wos: WOS:000427331400019 (36) - scopus: 2-s2.0-85043511566 (36)

11573/1106635 - 2018 - Structure and dynamics of propylammonium nitrate-acetonitrile mixtures: An intricate multi-scale system probed with experimental and theoretical techniques

Campetella, Marco; Mariani, Alessandro; Sadun, Claudia; Wu, Boning; Castner, Edward W.; Gontrani, Lorenzo - 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. 134507- - issn: 0021-9606 - wos: WOS:000429359200041 (17) - scopus: 2-s2.0-85045125022 (18)

11573/1106739 - 2018 - Choline-amino acid ionic liquids: past and recent achievements about the structure and properties of these really “green” chemicals

Gontrani, Lorenzo - 01a Articolo in rivista

paper: BIOPHYSICAL REVIEWS (Heidelberg ; Berlin : Springer) pp. 873-880 - issn: 1867-2450 - wos: (0) - scopus: 2-s2.0-85048131152 (55)

11573/1205824 - 2018 - X-Ray structure and ionic conductivity studies of anhydrous and hydrated choline chloride and oxalic acid deep eutectic solvents

Gontrani, Lorenzo; Bonomo, Matteo; Plechkova, Natalia V; Dini, Danilo; Caminiti, Ruggero - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 30120-30124 - issn: 1463-9076 - wos: WOS:000453231100005 (36) - scopus: 2-s2.0-85058559895 (37)

11573/1250682 - 2018 - Carboxylic acid DES: thermodynamical and structural characterization

Gontrani, Lorenzo; Caminiti, Ruggero - 04b Atto di convegno in volume

conference: XLVI Congresso della divisione di Chimica Fisica - Società Chimica Italiana (Bologna)

book: Book of abstract - XLVI Congresso della divisione di Chimica Fisica - Società Chimica Italiana - ()

11573/1127237 - 2018 - New evidences about conformational equilibrium in ammonium-TFSI ionic liquids: the X-Ray scattering patterns of TMHA- and TMPA-TFSI interpreted with molecular dynamics simulations

Gontrani, Lorenzo; Trequattrini, Francesco; Palumbo, Oriele; Bencivenni, Luigi; Paolone, Annalisa - 01a Articolo in rivista

paper: CHEMPHYSCHEM (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: 1439-4235 - wos: WOS:000448062900021 (5) - scopus: 2-s2.0-85050620384 (5)

11573/1066835 - 2018 - Nanoscale organization in the fluorinated room temperature ionic liquid: Tetraethyl ammonium (trifluoromethanesulfonyl)(nonafluorobutylsulfonyl)imide

Lo Celso, F.; Appetecchi, G. B.; Jafta, C. J.; Gontrani, L.; Canongia Lopes, J. N.; Triolo, Alessandro; Russina, O. - 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:000432853800020 (20) - scopus: 2-s2.0-85041794067 (22)

11573/1405550 - 2018 - Communication: anion-specific response of mesoscopic organization in ionic liquids upon pressurization

Lo Celso, Fabrizio; Triolo, Alessandro; Gontrani, Lorenzo; Russina, Olga - 01a Articolo in rivista

paper: JOURNAL OF CHEMICAL PHYSICS ONLINE ([Woodbury, N.Y.] : American Institute of Physics) pp. - - issn: 1089-7690 - wos: WOS:000434837600002 (5) - scopus: 2-s2.0-85048440067 (6)

11573/1106634 - 2018 - Mesoscopic structural organization in fluorinated room temperature ionic liquids

Lo Celso, Fabrizio; Yoshida, Yukihiro; Lombardo, Renato; Jafta, Charl; Gontrani, Lorenzo; Triolo, Alessandro; Russina, Olga - 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. 757-770 - issn: 1631-0748 - wos: WOS:000453646000006 (11) - scopus: 2-s2.0-85042649311 (11)

11573/979244 - 2017 - Effect of alkyl chain length in protic ionic liquids: an AIMD perspective

Campetella, Marco; Macchiagodena, M.; Gontrani, Lorenzo; Kirchner, B. - 01a Articolo in rivista

paper: MOLECULAR PHYSICS (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. 1582-1589 - issn: 0026-8976 - wos: WOS:000402045600014 (22) - scopus: 2-s2.0-85016981540 (22)

11573/949365 - 2017 - Unexpected proton mobility in the bulk phase of cholinium-based ionic liquids: New insights from theoretical calculations

Campetella, Marco; Montagna, Maria; Gontrani, Lorenzo; Scarpellini, Eleonora; Bodo, Enrico - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 11869-11880 - issn: 1463-9076 - wos: WOS:000401640600016 (31) - scopus: 2-s2.0-85024479877 (32)

11573/1067536 - 2017 - Sistema per la diffrazione da raggi-X (XRD) - Strutture di Liquidi da diffrazione a raggi X

Gontrani, Lorenzo - 04d Abstract in atti di convegno

conference: I primi 5 anni del Laboratorio di Nanotecnologie e Nanoscienze del CNIS (Sapienza Università di Roma - Edificio CU016 (ex Ortopedia) aula A, piano terra, Piazzale Aldo Moro, 5 Roma)

book: Book of abstract - I primi 5 anni del Laboratorio di Nanotecnologie e Nanoscienze del CNIS - ()

11573/1000174 - 2017 - A structural and theoretical study of the alkylammonium nitrates forefather: liquid methylammonium nitrate

Gontrani, Lorenzo; Caminiti, Ruggero; Salma, Umme; Campetella, Marco - 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. 304-309 - issn: 0009-2614 - wos: WOS:000407404400050 (8) - scopus: 2-s2.0-85022336180 (8)

11573/1011714 - 2017 - An X-ray and computational study of liquid pentylammonium nitrate

Gontrani, Lorenzo; Leonelli, Francesca; Campetella, Marco - 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. 38-43 - issn: 0009-2614 - wos: WOS:000412453700007 (6) - scopus: 2-s2.0-85028935082 (6)

11573/1018476 - 2017 - To swell or to shrink? alkylammonium alkanoates plus molecular solvents.

Gontrani, Lorenzo; Salma, Umm-E; Caminiti, Ruggero - 04d Abstract in atti di convegno

book: XXVI Congresso della Società chimica italiana 2017 - ()

11573/979255 - 2017 - Bio ionic liquids and water mixtures: a structural study

Gontrani, Lorenzo; Scarpellini, Eleonora; Caminiti, Ruggero; Campetella, Marco - 01a Articolo in rivista

paper: RSC ADVANCES (London: Royal Society of Chemistry) pp. 19338-19344 - issn: 2046-2069 - wos: WOS:000399240400067 (12) - scopus: 2-s2.0-85017122006 (14)

11573/927687 - 2017 - A joint experimental and computational study on ethylammonium nitrate-ethylene glycol 1:1 mixture. Structural, kinetic, dynamic and spectroscopic properties

Mariani, Alessandro; Bencivenni, Luigi; Caminiti, Ruggero; Gontrani, Lorenzo; Campetella, Marco; Fasolato, Claudia; Capitani, Francesco; Postorino, Paolo; Fasolato, Claudia; Daniele, Maddalena; Lupi, Stefano; Caminiti, Ruggero - 01a Articolo in rivista

paper: JOURNAL OF MOLECULAR LIQUIDS (Amsterdam, Netherlands: Elsevier BV) pp. 2-8 - issn: 0167-7322 - wos: WOS:000392676600002 (12) - scopus: 2-s2.0-84995939746 (13)

11573/1005174 - 2017 - Intriguing transport dynamics of ethylammonium nitrate–acetonitrile binary mixtures arising from nano-inhomogeneity

Mariani, Alessandro; Bonomo, Matteo; Wu, Boning; Centrella, Barbara; Dini, Danilo; Castner, Edward W. Jr.; Gontrani, Lorenzo - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS ([London, England] : Royal Society of Chemistry, 1999-) pp. 27212-27220 - issn: 1463-9084 - wos: WOS:000413290500007 (23) - scopus: 2-s2.0-85042009455 (23)

11573/979256 - 2017 - Water and hexane in an ionic liquid: computational evidence of association under high pressure

Mariani, Alessandro; Caminiti, Ruggero; Gontrani, Lorenzo - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 8661-8666 - issn: 1463-9076 - wos: WOS:000399004700004 (7) - scopus: 2-s2.0-85019888971 (7)

11573/1000175 - 2017 - Inhomogeneity in ethylammonium nitrate–acetonitrile binary mixtures: the highest “Low q Excess” reported to date

Mariani, Alessandro; Caminiti, Ruggero; Ramondo, Fabio; Salvitti, Giovanna; Mocci, Francesca; Gontrani, Lorenzo - 01a Articolo in rivista

paper: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS (Washington, DC: American Chemical Society) pp. 3512-3522 - issn: 1948-7185 - wos: WOS:000407191300011 (23) - scopus: 2-s2.0-85026814889 (24)

11573/979592 - 2017 - The opposite effect of water and N-methyl-2-pyrrolidone cosolvents on the nanostructural organization of ethylammoniumbutanoate ionic liquid: a small and wide angle X-ray scattering and molecular dynamics simulations study

Salma, Umme; Plechkova, Natalia V; Caminiti, Ruggero; Gontrani, Lorenzo - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 6399-6407 - issn: 1520-6106 - wos: WOS:000405253000013 (4) - scopus: 2-s2.0-85024503797 (4)

11573/928022 - 2017 - X-ray and molecular dynamics studies of butylammonium butanoate-water binary mixtures

Salma, Umme; Usula, Marianna; Caminiti, Ruggero; Gontrani, Lorenzo; Plechkova, Natalia V; Seddon, Kenneth R. - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS ([London, England] : Royal Society of Chemistry, 1999-) pp. 1975-1981 - issn: 1463-9084 - wos: WOS:000394426400030 (14) - scopus: 2-s2.0-85017189039 (14)

11573/928036 - 2016 - Structural and vibrational study of 2-MethoxyEthylAmmonium nitrate (2-OMeEAN): interpretation of experimental results with ab initio molecular dynamics

Campetella, M.; Bovi, D.; Caminiti, R.; Guidoni, L.; Bencivenni, L.; Gontrani, L. - 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. 024507-1-024507-13 - issn: 0021-9606 - wos: WOS:000381153600033 (9) - scopus: 2-s2.0-84978535969 (9)

11573/928048 - 2016 - Chloromethyl-oxirane and chloromethyl-thiirane in liquid phase: a joint experimental and quantum chemical study

Campetella, Marco; Bencivenni, Luigi; Caminiti, Ruggero; Zazza, Costantino; Di Trapani, S.; Martino, A.; Gontrani, Lorenzo - 01a Articolo in rivista

paper: CHEMICAL PHYSICS (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. 24-31 - issn: 0301-0104 - wos: WOS:000376445800004 (5) - scopus: 2-s2.0-84966389444 (8)

11573/869237 - 2016 - Theoretical study of ionic liquids based on the cholinium cation. Ab initio simulations of their condensed phases

Campetella, Marco; Bodo, Enrico; Montagna, Maria; De Santis, Serena; Gontrani, Lorenzo - 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:000372974600022 (32) - scopus: 2-s2.0-84960922160 (34)

11573/927447 - 2016 - Low-Q peak in X-ray patterns of choline-phenylalanine and homophenylalanine: a combined effect of chain and stacking

Campetella, Marco; Gontrani, Lorenzo; Scarpellini, Eleonora; Martino, D. C. - 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. 99-101 - issn: 0009-2614 - wos: WOS:000384787600017 (28) - scopus: 2-s2.0-84981507328 (29)

11573/875717 - 2016 - X‐Rays and Molecular Dynamics Reveal Halogen Bond in Liquid Acetonitriles

Gontrani, Lorenzo; Portalone, Gustavo; Campetella, Marco; Sadun, Claudia; Caminiti, Ruggero - 04b Atto di convegno in volume

conference: II International Symposium on Halogen bonding (Goteborg)

book: II International Symposium on Halogen bonding abstract book - ()

11573/927686 - 2016 - Does high pressure induce structural reorganization in linear alcohols? A computational answer

Mariani, Alessandro; Ballirano, Paolo; Angiolari, Federica; Caminiti, Ruggero; Gontrani, Lorenzo - 01a Articolo in rivista

paper: CHEMPHYSCHEM (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. 3023-3029 - issn: 1439-4235 - wos: WOS:000386790100012 (17) - scopus: 2-s2.0-85027923598 (18)

11573/849397 - 2016 - Pressure-induced mesoscopic disorder in protic ionic liquids: first computational study

Mariani, Alessandro; Caminiti, Ruggero; Campetella, Marco; Gontrani, Lorenzo - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 2297-2302 - issn: 1463-9076 - wos: WOS:000369506000003 (39) - scopus: 2-s2.0-84955328282 (41)

11573/927688 - 2016 - Nanoscale density fluctuations in ionic liquid binary mixtures with nonamphiphilic compounds: first experimental evidence

Mariani, Alessandro; Dattani, Rajeev; Caminiti, Ruggero; Gontrani, Lorenzo - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 10540-10546 - issn: 1520-6106 - wos: WOS:000385606700013 (22) - scopus: 2-s2.0-84991727586 (23)

11573/946368 - 2016 - Micro- and mesoscopic structural features of a bio-based choline-amino acid ionic liquid

Russina, Olga; De Santis, Serena; Gontrani, Lorenzo - 01a Articolo in rivista

paper: RSC ADVANCES (London: Royal Society of Chemistry) pp. 34737-34743 - issn: 2046-2069 - wos: WOS:000374049700076 (19) - scopus: 2-s2.0-84964692785 (22)

11573/928059 - 2016 - A new insight into the nanostructure of alkylammonium alkanoates based ionic liquids in water

Salma, Umme; Ballirano, Paolo; Usula, Marianna; Caminiti, Ruggero; Plechkova, Natalia V.; Seddon, Kenneth R.; Gontrani, Lorenzo - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 11497-11502 - issn: 1463-9076 - wos: WOS:000374786300092 (15) - scopus: 2-s2.0-84967142272 (15)

11573/1018473 - 2016 - Effect of Water on the Nanostructure of Alkylammonium Based Ionic Liquids

Salma, Umm-E; Caminiti, Ruggero; Gontrani, Lorenzo - 04f Poster

conference: Merck Young Symposium 2016 (Rimini, Italy)

book: Merck Young Symposium 2016 - ()

11573/928051 - 2016 - Choline salicylate ionic liquid by X-ray scattering, vibrational spectroscopy and molecular dynamics

Tanzi, Luana; Nardone, Michele; Benassi, Paola; Ramondo, Fabio; Caminiti, Ruggero; Gontrani, Lorenzo - 01a Articolo in rivista

paper: JOURNAL OF MOLECULAR LIQUIDS (Amsterdam, Netherlands: Elsevier BV) pp. 39-49 - issn: 0167-7322 - wos: WOS:000376800500005 (18) - scopus: 2-s2.0-84959019388 (19)

11573/1067535 - 2015 - Prediction of Infrared Spectra of Ionic Liquids with ab initio Molecular Dynamics

Bencivenni, Luigi; Bodo, Enrico; Bovi, Daniele; Campetella, Marco; Guidoni, Leonardo; Gontrani, Lorenzo; Masci, Giancarlo; Lupi, Stefano; Ramondo, Fabio; Tanzi, Luana - 04d Abstract in atti di convegno

conference: III Congresso Nazionale della Divisione di Chimica Teorica e Computazionale della Società Chimica Italiana (Aula Convegni del Consiglio Nazionale delle Ricerche - Roma)

book: Book of Abstract - III CONGRESSO NAZIONALE DELLA DIVISIONE DI CHIMICA TEORICA E COMPUTAZIONALE DELLA SOCIETÀ CHIMICA ITALIANA - ()

11573/788083 - 2015 - Interaction and dynamics of ionic liquids based on choline and amino acid anions

Campetella, Marco; Bodo, Enrico; Caminiti, Ruggero; Martino, Antonio; D'apuzzo, Fausto; Lupi, Stefano; Gontrani, Lorenzo - 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:000356623000021 (50) - scopus: 2-s2.0-84932101832 (51)

11573/867957 - 2015 - Is a medium-range order pre-peak possible for ionic liquids without an aliphatic chain?

Campetella, Marco; De Santis, Serena; Caminiti, Ruggero; Ballirano, Paolo; Sadun, Claudia; Tanzi, Luana; Gontrani, Lorenzo - 01a Articolo in rivista

paper: RSC ADVANCES (London: Royal Society of Chemistry) pp. 50938-50941 - issn: 2046-2069 - wos: WOS:000356303000035 (30) - scopus: 2-s2.0-84935905567 (32)

11573/645284 - 2015 - Two different models to predict Ionic-liquid diffraction patterns. Fixed-charge versus polarizable potentials

Campetella, Marco; Gontrani, Lorenzo; Leonelli, Francesca; Bencivenni, Luigi; Caminiti, Ruggero - 01a Articolo in rivista

paper: CHEMPHYSCHEM (Weinheim : Wiley-VCH-Verl.) pp. 197-203 - issn: 1439-7641 - wos: WOS:000347239200020 (29) - scopus: 2-s2.0-84920143464 (29)

11573/764749 - 2015 - Heterogeneity of propyl-ammonium nitrate solid phases obtained under high pressure

Capitani, Francesco; Fasolato, Claudia; Mangialardo, Sara; Signorelli, Sara; Gontrani, Lorenzo; Postorino, Paolo - 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. 13-16 - issn: 0022-3697 - wos: WOS:000357233300003 (16) - scopus: 2-s2.0-84934908654 (16)

book: Journal of Physics and Chemistry of Solids - ()

11573/788936 - 2015 - Cholinium-amino acid based ionic liquids: a new method of synthesis and physico-chemical characterization

De Santis, Serena; Masci, Giancarlo; Casciotta, Francesco; Caminiti, Ruggero; Scarpellini, Eleonora; Campetella, Marco; Gontrani, Lorenzo - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 20687-20698 - issn: 1463-9076 - wos: WOS:000359237800028 (137) - scopus: 2-s2.0-84938629561 (143)

11573/1018471 - 2015 - “Halogen Bond” in Liquid Acetonitriles: the First X-Ray Diffraction and Molecular Dynamics Study.

Portalone, Gustavo; Gontrani, Lorenzo; Salma, Umm-E; Sadun, Claudia; Caminiti, Ruggero - 04f Poster

conference: CONGRESSO DCTC 2015 (Divisione Chimica Teorica e Computazionale) (CNR, Rome, Italy)

book: CONGRESSO DCTC 2015 - ()

11573/928066 - 2015 - Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics

Tanzi, Luana; Ramondo, Fabio; Caminiti, Ruggero; Campetella, Marco; Di Luca, Andrea; Gontrani, Lorenzo - 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. 114506-1-114506-11 - issn: 0021-9606 - wos: WOS:000361843900043 (28) - scopus: 2-s2.0-84942155486 (28)

11573/800309 - 2015 - Self-Assembly of catecholic moiety-containing cationic random acrylic copolymers

Taresco, Vincenzo; Gontrani, Lorenzo; Crisante, Fernanda; Francolini, Iolanda; Martinelli, Andrea; D’Ilario, Lucio; Bordi, Federico; Piozzi, Antonella - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 8369-8379 - issn: 1520-6106 - wos: WOS:000357623400015 (17) - scopus: 2-s2.0-84947287006 (17)

11573/538801 - 2014 - Amino acid anions in organic ionic compounds. An ab initio study of selected ion pairs

Benedetto, Antonio; Bodo, Enrico; Gontrani, Lorenzo; Ballone, Pietro Angelo; Caminiti, Ruggero - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 2471-2486 - issn: 1520-6106 - wos: WOS:000332756200018 (44) - scopus: 2-s2.0-84897694459 (49)

11573/560282 - 2014 - Interaction of a long alkyl chain protic ionic liquid and water

Bodo, Enrico; Sara, Mangialardo; Capitani, Francesco; Gontrani, Lorenzo; Leonelli, Francesca; Postorino, Paolo - 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. 204503-204510 - issn: 0021-9606 - wos: WOS:000336832900040 (36) - scopus: 2-s2.0-84901746601 (36)

11573/979584 - 2014 - The Structure of Ionic Liquids

Caminiti, Ruggero; Gontrani, Lorenzo - 06a Curatela

11573/1067057 - 2014 - Higher fullerenes: Compositional analysis by EDXD and molecular dynamics

Carbone, Marilena; Gontrani, Lorenzo - 04c Atto di convegno in rivista

paper: AIP CONFERENCE PROCEEDINGS (New York : American Institute of Physics, 1970-) pp. 40-46 - issn: 1551-7616 - wos: WOS:000341512700005 (0) - scopus: 2-s2.0-84903977559 (0)

conference: NANOFORUM 2013 (Rome, ita)

book: AIP Conference Proceedings - (9780735412378)

11573/979571 - 2014 - Brominated carbon black: An EDXD study

Carbone, Marilena; Gontrani, Lorenzo - 04b Atto di convegno in volume

conference: NANOFORUM 2013 (Rome, Italy)

book: AIP Conference Proceedings: NANOFORUM 2013; Rome; Italy; 18 September 2013 through 20 September 2013; Code 106203 - (9780735412378)

11573/1689818 - 2014 - FTIR spectra and density functional theory P.E.D. assignments of oxiranes in Ar matrix at 12 K Spectrochim. Acta A: Mol. Biomol. Spectrosc. (vol 120, pg 558, 2014)

Gontrani, L; Cesaro, Sn; Stranges, S; Bencivenni, L; Pieretti, A - 01b Commento, Erratum, Replica e simili

paper: SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (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. 703-703 - issn: 1386-1425 - wos: WOS:000334130500089 (0) - scopus: 2-s2.0-84898017865 (0)

11573/548516 - 2014 - FTIR spectra and density functional theory P.E.D. assignments of oxiranes in Ar matrix at 12 K

Gontrani, Lorenzo; S., Nunziante Cesaro; Stranges, Stefano; Bencivenni, Luigi; A., Pierett - 01a Articolo in rivista

paper: SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (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. 558-567 - issn: 1386-1425 - wos: WOS:000334130500089 (0) - scopus: 2-s2.0-84891609426 (9)

11573/645282 - 2014 - Thermo-physical properties of ammonium-based ionic liquid + N-methyl-2-pyrrolidone mixtures at 298.15 K

M., Usula; E., Matteoli; Leonelli, Francesca; F., Mocci; F., Cesare Marincola; Gontrani, Lorenzo; S., Porcedda - 01a Articolo in rivista

paper: FLUID PHASE EQUILIBRIA (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. 49-54 - issn: 0378-3812 - wos: WOS:000345729100008 (19) - scopus: 2-s2.0-84907830976 (18)

11573/1128016 - 2014 - The structural organization of N -methyl-2-pyrrolidone + water mixtures: a densitometry, x-ray diffraction, and molecular dynamics study

Usula, M.; Mocci, F.; Marincola, F. Cesare; Porcedda, S.; Gontrani, L.; Caminiti, R. - 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. 124503- - issn: 0021-9606 - wos: WOS:000334169000043 (29) - scopus: 2-s2.0-84897536370 (28)

11573/979242 - 2014 - NMR, calorimetry, and computational studies of aqueous solutions of N-Methyl-2-pyrrolidone

Usula, Marianna; Porcedda, Silvia; Mocci, Francesca; Gontrani, Lorenzo; Caminiti, Ruggero; Marincola, Flaminia Cesare - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 10493-10502 - issn: 1520-6106 - wos: WOS:000341337500019 (17) - scopus: 2-s2.0-84907838512 (18)

11573/514715 - 2013 - Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study

Bellagamba, Marco; Bencivenni, Luigi; Gontrani, Lorenzo; Guidoni, Leonardo; Sadun, Claudia - 01a Articolo in rivista

paper: STRUCTURAL CHEMISTRY (New York,: Springer New York,: Plenum Press Deerfield Beach FL: VCH, ©1990-) pp. 933-943 - issn: 1040-0400 - wos: WOS:000319019200024 (19) - scopus: 2-s2.0-84879118932 (19)

11573/515398 - 2013 - Conformational Isomerisms and Nano-Aggregation in Substituted Alkylammonium Nitrates Ionic Liquids: an X-ray and Computational Study of 2-OMeEAN

Campetella, Marco; Gontrani, Lorenzo; Bodo, Enrico; Ceccacci, Francesca; Flaminia Cesare, Marincola; Caminiti, Ruggero - 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. 184506-1-184506-7 - issn: 0021-9606 - wos: WOS:000319290800038 (29) - scopus: 2-s2.0-84877943789 (32)

11573/534096 - 2013 - X-Ray Diffraction Studies of Ionic Liquids: from Spectra to Structure and Back

Gontrani, Lorenzo; Ballirano, Paolo; Leonelli, Francesca; Caminiti, Ruggero - 02a Capitolo o Articolo

book: The structure of Ionic Liquids - (9783319016979; 9783319016986)

11573/521981 - 2013 - A combined theoretical and experimental study of solid octyl and decylammonium chlorides and of their aqueous solutions

Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Materazzi, Stefano; Ceccacci, Francesca; Caminiti, Ruggero - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 7806-7818 - issn: 1520-6106 - wos: WOS:000321236200033 (36) - scopus: 2-s2.0-84879586961 (43)

11573/506460 - 2012 - Conservatio

Caponetti, E.; Chillura, D.; Gontrani, Lorenzo; Caminiti, Ruggero - 02a Capitolo o Articolo

book: Conservation - ()

11573/429043 - 2012 - NMR investigation of imidazolium-based ionic liquids and their aqueous mixtures

F., Cesare Marincola; C., Piras; Russina, Olga; Gontrani, Lorenzo; G., Saba; A., Lai - 01a Articolo in rivista

paper: CHEMPHYSCHEM (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. 1339-1346 - issn: 1439-4235 - wos: WOS:000302167100031 (42) - scopus: 2-s2.0-84859248027 (43)

11573/485462 - 2012 - The Interpretation of Diffraction Patterns of Two Prototypical Protic Ionic Liquids: a Challenging Task for Classical Molecular Dynamics Simulations

Gontrani, Lorenzo; Bodo, Enrico; Alessandro, Triolo; Leonelli, Francesca; D'angelo, Paola; Migliorati, Valentina; Caminiti, Ruggero - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 13024-13032 - issn: 1520-6106 - wos: WOS:000310482800015 (57) - scopus: 2-s2.0-84868227268 (57)

11573/448545 - 2012 - The structure of liquid N-methyl pyrrolidone probed by x-ray scattering and molecular simulations

Gontrani, Lorenzo; Caminiti, Ruggero - 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. 074505- - issn: 0021-9606 - wos: WOS:000300551000019 (17) - scopus: 2-s2.0-84857530257 (18)

11573/494375 - 2012 - Role of ionic liquids in protein refolding: native/fibrillar versus treated lysozyme

Mangialardo, Sara; Gontrani, Lorenzo; Leonelli, Francesca; Caminiti, Ruggero; Postorino, Paolo - 01a Articolo in rivista

paper: RSC ADVANCES (London: Royal Society of Chemistry) pp. 12329-12336 - issn: 2046-2069 - wos: WOS:000312148500045 (34) - scopus: 2-s2.0-84871069218 (37)

11573/494364 - 2012 - Liquid Structure of 1-Ethyl-3-methylimidazolium Alkyl Sulfates by X-ray Scattering and Molecular Dynamics

Marina, Macchiagodena; Fabio, Ramondo; Alessandro, Triolo; Gontrani, Lorenzo; Caminiti, Ruggero - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 13448-13458 - issn: 1520-6106 - wos: WOS:000311192000020 (42) - scopus: 2-s2.0-84869200579 (41)

11573/1686532 - 2012 - Erratum: Crystal polymorphism of hexylammonium chloride and structural properties of its mixtures with water (Journal of Physical Chemistry B (2012) 116: 7 (2104-2113))

Migliorati, V.; Ballirano, P.; Gontrani, L.; Caminiti, R. - 01b Commento, Erratum, Replica e simili

paper: THE JOURNAL OF PHYSICAL CHEMISTRY. B (Columbus, OH : American Chemical Society, 1997-) pp. 3476-3476 - issn: 1520-5207 - wos: WOS:000301509500045 (0) - scopus: 2-s2.0-84858311441 (0)

11573/448544 - 2012 - Crystal Polymorphism of Hexylammonium Chloride and Structural Properties of Its Mixtures with Water

Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Caminiti, Ruggero - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 2104-2113 - issn: 1520-6106 - wos: WOS:000301156300010 (32) - scopus: 2-s2.0-84857394979 (33)

11573/408913 - 2012 - Mesoscopic structural heterogeneities in room-temperature ionic liquids

Russina, Olga; Alessandro, Triolo; Gontrani, Lorenzo; Caminiti, Ruggero - 01a Articolo in rivista

paper: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS (Washington, DC: American Chemical Society) pp. 27-33 - issn: 1948-7185 - wos: WOS:000298908100004 (349) - scopus: 2-s2.0-84855461898 (361)

11573/386783 - 2011 - Structural flexibility and role of vicinal 2-thienyl rings in 2,3-dicyano-5,6-di(2-thienyl)-1,4-pyrazine, [(CN)2Th2Pyz], Its palladium(II) complex [(CN)2Th2Pyz(PdCl 2)2], and the related pentametallic pyrazinoporphyrazines [(PdCl2)4Th8TPyzPzM] (M = Mg II(H2O), ZnII)

Donzello, Maria Pia; Giorgia De, Mori; Viola, Elisa; Ercolani, Claudio; Bodo, Enrico; Mannina, Luisa; Donatella, Capitani; Corrado, Rizzoli; Gontrani, Lorenzo; Giuliana, Aquilanti; M., Kadish Karl; D'angelo, Paola - 01a Articolo in rivista

paper: INORGANIC CHEMISTRY (Washington, DC: American Chemical Society) pp. 12116-12125 - issn: 0020-1669 - wos: WOS:000297274600034 (8) - scopus: 2-s2.0-82355190396 (7)

11573/356807 - 2011 - Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics

Marina, Macchiagodena; Gontrani, Lorenzo; Fabio, Ramondo; Alessandro, Triolo; Caminiti, Ruggero - 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. 114521- - issn: 0021-9606 - wos: WOS:000288597700046 (77) - scopus: 2-s2.0-79953179356 (79)

11573/361612 - 2011 - Thermal and Structural Properties of Ethylammonium Chloride and Its Mixture with Water

Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Alessandro, Triolo; Caminiti, Ruggero - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 4887-4899 - issn: 1520-6106 - wos: WOS:000289824300001 (31) - scopus: 2-s2.0-79955504347 (32)

11573/408749 - 2011 - Crystal Polymorphism of Propylammonium Chloride and Structural Properties of Its Mixture with Water

Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 11805-11815 - issn: 1520-6106 - wos: WOS:000295700700006 (15) - scopus: 2-s2.0-80054684611 (15)

11573/402574 - 2011 - Morphology of Poly(Ethylene Oxide)-Rtils Mixtures: Saxs and MD Studies

Russina, Olga; Gontrani, Lorenzo; Lo Celso, F; Caminiti, Ruggero; Triolo, A. - 04a Atto di comunicazione a congresso

conference: 4-th Conference on Ionic liquids (Washington)

11573/401068 - 2011 - Short/Medium-to-Long Range Order correlations in Room Temperature Ionic Liquids.

Russina, Olga; Gontrani, Lorenzo; Triolo, A; Caminiti, Ruggero - 04a Atto di comunicazione a congresso

conference: Analysis of diffraction data in real space (Grenoble (FRANCE))

11573/402445 - 2011 - On the nature of nm-scale heterogeneities in ionic liquids

Russina, Olga; Gontrani, Lorenzo; Triolo, A; Caminiti, Ruggero - 04a Atto di comunicazione a congresso

conference: 110° Congresso Società Chimica Fisica Tedesca (Berlino)

11573/402752 - 2011 - Experimental and Computational investigation of room temperature ionic liquids and their binary mixtures.

Triolo, A; Russina, Olga; Gontrani, Lorenzo; Caminiti, Ruggero - 04a Atto di comunicazione a congresso

conference: I Workshop su Fisica della Materia e Scienza dei Materiali Computazionali al DMD (Roma)

11573/334166 - 2010 - Structural determination of ionic liquids with theoretical methods: C 8mimBr and C8mimCl. Strength and weakness of current force fields

Bodo, Enrico; Gontrani, Lorenzo; A., Triolo; Caminiti, Ruggero - 01a Articolo in rivista

paper: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS (Washington, DC: American Chemical Society) pp. 1095-1100 - issn: 1948-7185 - wos: WOS:000277041300017 (29) - scopus: 2-s2.0-77950569507 (31)

11573/365057 - 2010 - Structural Properties of 1-Alkyl-3-methylimidazolium Bis{(trifluoromethyl)sulfonyl}amide Ionic Liquids: X-ray Diffraction Data and Molecular Dynamics Simulations

Bodo, Enrico; Gontrani, Lorenzo; Caminiti, Ruggero; Natalia V., Plechkova; Kenneth R., Seddon; Alessandro, Triolo - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 16398-16407 - issn: 1520-6106 - wos: WOS:000284990700044 (91) - scopus: 2-s2.0-78650099286 (90)

11573/402753 - 2010 - Atomistic simulations of Imidazolium-based Ionic Liquids: current challenges for theoretical models.

Bodo, Enrico; Gontrani, Lorenzo; Triolo, A; Caminiti, Ruggero - 04d Abstract in atti di convegno

conference: International Conference on Ionic Liquids for Electrochemical Devices ILED-2. (Roma)

book: Book of abstract - ()

11573/391166 - 2010 - Anion conformational patterns and bulk properties in bis(perfluoroalkylsulfonyl)imide -based ionic liquids studied with X-Ray diffraction and Molecular Dynamics simulations

Gontrani, Lorenzo; A. H. H., Padua; Caminiti, Ruggero; S., Passerini; Appetecchi, Giovanni Battista; M., Montanino; A., Triolo - 04a Atto di comunicazione a congresso

conference: International Conference on Ionic Liquids for Electrochemical Devices ILED-2 (Rome, Italy)

book: Book of abstract - ()

11573/391541 - 2010 - A COMBINED MOLECULAR DYNAMICS AND X-RAY DIFFRACTION STUDY OF PROTIC IONIC LIQUID/WATER MIXTURES.

Migliorati, Valentina; Gontrani, Lorenzo; Caminiti, Ruggero - 04a Atto di comunicazione a congresso

conference: International Conference on Ionic Liquids for Electrochemical Devices ILED-2. (Roma)

11573/365455 - 2010 - Selected chemical-physical properties and structural heterogeneities in 1-ethyl-3-methylimidazolium alkyl-sulfate room temperature ionic liquids

Russina, Olga; Gontrani, Lorenzo; Barbara, Fazio; Domenico, Lombardo; Alessandro, Triolo; Caminiti, Ruggero - 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. 259-262 - issn: 0009-2614 - wos: WOS:000278650000013 (79) - scopus: 2-s2.0-77954212780 (82)

11573/359073 - 2009 - Liquid Structure of Trihexyltetradecylphosphonium Chloride at Ambient Temperature: An X-ray Scattering and Simulation Study

Gontrani, Lorenzo; Russina, Olga; F., Lo Celso; Caminiti, Ruggero; Gary, Annat; Alessandro, Triolo - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 9235-9240 - issn: 1520-6106 - wos: WOS:000267651600027 (96) - scopus: 2-s2.0-67650072736 (96)

11573/358287 - 2009 - An energy dispersive x-ray scattering and molecular dynamics study of liquid dimethyl carbonate

Gontrani, Lorenzo; Russina, Olga; Flaminia Cesare, Marincola; Caminiti, Ruggero - 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. 244503- - issn: 0021-9606 - wos: WOS:000273217000033 (47) - scopus: 2-s2.0-73649102767 (46)

11573/324326 - 2009 - An Energy Dispersive study of liquid dimethyl carbonate

Gontrani, Lorenzo; Russina, Olga; Triolo, A; Marincola F., C; Caminiti, Ruggero - 04b Atto di convegno in volume

conference: EMLG-JMLG Annual Meeting 2009, (Salzburg; Austria)

book: Book of AbstractsEMLG-JMLG Meeting 2009Intermolecular Interactions and Liquid Structure - ()

11573/360892 - 2009 - Overcoming the Inadequacy of X-ray Powder Diffraction in Reliable Hydrogen Location with the Aid of First Principles Calculations: Crystal Structure Determination of Orotaldehyde Monohydrate

Leonardo, Guidoni; Gontrani, Lorenzo; Bencivenni, Luigi; Sadun, Claudia; Ballirano, Paolo - 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. 353-359 - issn: 1089-5639 - wos: WOS:000262140100045 (4) - scopus: 2-s2.0-62149112206 (5)

11573/361731 - 2009 - UV-vis spectra of the anticancer campothecin family drugs in aqueous solution: specific spectroscopic signatures unraveled by a combined computational and experimental study

N., Sanna; G., Chillemi; Gontrani, Lorenzo; A., Grandi; G., Mancini; S., Castelli; G., Zagotto; C., Zazza; V., Barone; A., Desideri - 01a Articolo in rivista

paper: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL (American Chemical Society, Washington, D.C.) pp. 5369-5375 - issn: 1520-6106 - wos: WOS:000265269100005 (34) - scopus: 2-s2.0-66349091349 (34)

11573/359945 - 2009 - Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study

Ramondo, Fabio; Luana, Tanzi; Marco, Campetella; Gontrani, Lorenzo; Giordano, Mancini; Andrea, Pieretti; Sadun, Claudia - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 9431-9439 - issn: 1463-9076 - wos: WOS:000270795500015 (8) - scopus: 2-s2.0-70350074489 (9)

11573/359066 - 2009 - Morphology and intermolecular dynamics of 1-Alkyl-3-methylimidazolium bis{(trifluoromethane)sulfonyl}amide ionic liquids: Structural and dynamic evidence of nanoscale segregation

Russina, Olga; Alessandro, Triolo; Gontrani, Lorenzo; Caminiti, Ruggero; Dong, Xiao; L. G., Hines; Richard A., Bartsch; Edward L., Quitevis; Natalia, Pleckhova; Kenneth R., Seddon - 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. 424121- - issn: 0953-8984 - wos: WOS:000270353800023 (309) - scopus: 2-s2.0-84881660311 (318)

11573/334408 - 2008 - Computational methods applied to the discovery of stem cell factor ligands

Alcaro, S; Gontrani, Lorenzo; Incani, O; Ortuso, F. - 01a Articolo in rivista

paper: THEORETICAL CHEMISTRY ACCOUNTS (Springer Verlag Germany:Tiergartenstrasse 17, D 69121 Heidelberg Germany:011 49 6221 3450, EMAIL: g.braun@springer.de, INTERNET: http://www.springer.de, Fax: 011 49 6221 345229) pp. 523-531 - issn: 1432-881X - wos: WOS:000256765900023 (0) - scopus: 2-s2.0-45449120048 (1)

11573/325625 - 2008 - PURE AND SOLVATED AZOLES: A COMBINED THEORETICAL AND X-RAY DIFFRACTION STUDY 1,2,3 TRIAZOLE

Bellagamba, Marco; Campetella, M; Bencivenni, Luigi; Gontrani, Lorenzo; Guidoni, L; Mancini, G; Pieretti, A; Sadun, Claudia; Ramondo, F. - 04a Atto di comunicazione a congresso

conference: TUMA 2008: SCI SEZIONI TOSCANA UMBRIA MARCHE ABRUZZO XXVII CONGRESSO INTERREGIONALE (Sala Celestiniana – S. Maria di Collemaggio - L'Aquila)

book: Book of abstracts - ()

11573/388766 - 2008 - Nuovi composti estrogenici ad azione cicatrizzante

Brufani, Mario; Caminiti, Ruggero; Ceccacci, Francesca; Maura, Feligioni; Filocamo, Luigi; Gontrani, Lorenzo; La Bella, Angela; Leonelli, Francesca; Marini Bettolo, Rinaldo; Migneco, Luisa Maria; Claudio, Sperduto - 04a Atto di comunicazione a congresso

conference: Terzo Convegno Giovani (Sapienza, Università di Roma, Dipartimento di chimica)

book: Libro degli abstracts del Terzo Convegno Giovani “La Chimica Sostenibile”, Sapienza-Università di Roma - ()

11573/336374 - 2008 - Synthesis, biological evaluation, and molecular modeling studies of rebeccamycin analogues modified in the carbohydrate moiety

Fabio, Animati; Marco, Berettoni; Mario, Bigioni; Monica, Binaschi; Patrizia, Felicetti; Gontrani, Lorenzo; Ottaviano, Incani; Andrea, Madami; Edith, Monteagudo; Lauso, Olivieri; Stefano, Resta; Cristina, Rossi; Amalia, Cipollone - 01a Articolo in rivista

paper: CHEMMEDCHEM (Weinheim : Wiley-VCH-Verl..) pp. 266-279 - issn: 1860-7179 - wos: WOS:000254022600009 (19) - scopus: 2-s2.0-47649108181 (19)

11573/361570 - 2008 - A study of cyclohexane, piperidine and morpholine with X-ray diffraction and molecular simulations

Gontrani, Lorenzo; Fabio, Ramondo; Caracciolo, Giulio; Caminiti, Ruggero - 01a Articolo in rivista

paper: JOURNAL OF MOLECULAR LIQUIDS (Amsterdam, Netherlands: Elsevier BV) pp. 23-28 - issn: 0167-7322 - wos: WOS:000254322000004 (26) - scopus: 2-s2.0-39149101791 (27)

11573/172419 - 2008 - Morphology and Relaxation processes in a Rtil: the case of [C6mim][Tf2N].

Triolo, A; Russina, Olga; Fazio, B; Gontrani, Lorenzo; Caminiti, Ruggero; Hardacre, C; Mullan, C; Pappas, C; Beiner, M. - 04a Atto di comunicazione a congresso

conference: EUCHEM 2008 CONFERENCE ON MOLTEN SALTS AND IONIC LIQUIDS (COPENHAGEN -DENMARK)

book: CONFERENCE ON MOLTEN SALTS AND IONIC LIQUIDS - ()

11573/363319 - 2007 - Dimerisation of urea in water solution: a quantum mechanical investigation

Ramondo, F; Bencivenni, Luigi; Caminiti, Ruggero; Pieretti, A; Gontrani, Lorenzo - 01a Articolo in rivista

paper: PHYSICAL CHEMISTRY CHEMICAL PHYSICS (Thomas Graham House, Science Park, Cambridge: Royal Society of Chemistry) pp. 2206-2215 - issn: 1463-9076 - wos: WOS:000246368500004 (36) - scopus: 2-s2.0-34248228825 (36)

11573/362477 - 2006 - Energy dispersive X-ray diffraction and molecular dynamics meet: The structure of liquid pyrrole

Gontrani, Lorenzo; Fabio, Ramondo; Caminiti, Ruggero - 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. 200-205 - issn: 0009-2614 - wos: WOS:000234530400038 (32) - scopus: 2-s2.0-29144535326 (34)

11573/363368 - 2006 - Furan and thiophene in liquid phase: An X-ray and molecular dynamics study

Gontrani, Lorenzo; Fabio, Ramondo; Caminiti, Ruggero - 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. 256-261 - issn: 0009-2614 - wos: WOS:000237177500048 (15) - scopus: 2-s2.0-33646414779 (15)

11573/363412 - 2001 - Hydrogen bonding in barbituric and 2-thiobarbituric acids: a theoretical and FT-IR study

Ramondo, Fabio; Pieretti, Andrea; Gontrani, Lorenzo; Bencivenni, Luigi - 01a Articolo in rivista

paper: CHEMICAL PHYSICS (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. 293-308 - issn: 0301-0104 - wos: WOS:000171098200005 (32) - scopus: 2-s2.0-0035885039 (33)

11573/336378 - 2000 - Glycine and alanine: a theoretical study of solvent effects upon energetics and molecular response properties

Gontrani, Lorenzo; B., Mennucci; J., Tomasi - 01a Articolo in rivista

paper: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM (Tokyo ; Oxford ; New York ; London ; Amsterdam : Elsevier) pp. 113-127 - issn: 0166-1280 - wos: WOS:000087654500006 (92) - scopus: (0)

11573/365493 - 1999 - Molecular aggregation phenomena in solution: An energy dispersive X-ray diffraction study of imidazole concentrated water solutions.

Gontrani, Lorenzo; Caminiti, Ruggero; Bencivenni, Luigi; Sadun, Claudia - 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. 131-137 - issn: 0009-2614 - wos: WOS:000078660800019 (32) - scopus: (0)