PUBLICATIONS

• ------------ PAPERS 2017 -----------
  
  
• L. Gontrani, R. Caminiti, U. Salma, M. Campetella.
  "A structural and theoretical study of the alkylammonium nitrates forefather: Liquid methylammonium nitrate."
  Chem. Phys Lett. 684 , 304 – 309 (2017).
  
  
• L. Gontrani, F. Leonelli, M Campetella.
  "An X-ray and computational study of liquid pentylammonium nitrate."
  Chem. Phys Lett. 687 , 38 – 43 (2017).
  
  
• A. Mariani, R. Caminiti, F. Ramondo, G. Salvitti, F. Mocci, L. Gontrani.
  "Inhomogeneity in Ethylammonium Nitrate-Acetonitrile Binary Mixtures: The Highest "Low q Excess" Reported to Date."
  J. Phys. Chem. Lett. 8 , 3512 – 3522 (2017).
  
  
• M. Campetella, M. Macchiagodena, L. Gontrani, B. Kirchner.
  "Effect of alkyl chain length in protic ionic liquids: an AIMD perspective."
  Mol. Phys. 115 , 1582 – 1589 (2017).
  
  
• U. Salma, N.V. Plechkova, R. Caminiti, L. Gontrani.
  "The Opposite Effect of Water and N-Methyl-2-Pyrrolidone Cosolvents on the Nanostructural Organization of Ethylammonium Butanoate Ionic Liquid: A Small- and Wide-Angle X-Ray Scattering and Molecular Dynamics Simulations Study."
  J. Phys. Chem. B 121 (26) , 6399 – 6407 (2017).
  
  
• A. Mariani, M. Bonomo, B. Wu, B. Centrella, D. Dini, E.W. Castner, L. Gontrani.
  "Intriguing transport dynamics of ethylammonium nitrate-acetonitrile binary mixtures arising from nano-inhomogeneity."
  Phys. Chem. Chem. Phys. 19 , 27212 – 27220 (2017).
  
  
• M. Campetella, M. Montagna, L. Gontrani, E. Scarpellini, E. Bodo.
  "Unexpected proton mobility in the bulk phase of cholinium-based ionic liquids: new insights from theoretical calculations."
  Phys. Chem. Chem. Phys. 19 , 11869 – 11880 (2017).
  
  
• L. Gontrani, E. Scarpellini, R. Caminiti, M. Campetella.
  "Bio ionic liquids and water mixtures: a structural study."
  RSC Advances 7 , 19338 – 19344 (2017).
  
  
• A. Mariani, R. Caminiti, L. Gontrani.
  "Water and hexane in an ionic liquid: computational evidence of association under high pressure."
  Phys. Chem. Chem. Phys. 19 , 8661 – 8666 (2017).
  
  
• U. Salma, M. Usula, R. Caminiti, L. Gontrani, N.V. Plechkova, K.R. Seddon.
  "X-ray and molecular dynamics studies of butylammonium butanoate-water binary mixtures."
  Phys. Chem. Chem. Phys. 19 , 1975 – 1981 (2017).
  
  
• A. Mariani, M. Campetella, C. Fasolato, M. Daniele, F. Capitani, L. Bencivenni, P. Postorino, S. Lupi, R. Caminiti, L. Gontrani.
  "A joint experimental and computational study on ethylammonium nitrate-ethylene glycol 1: 1 mixture. Structural, kinetic, dynamic and spectroscopic properties."
  J. Mol. Liq. 226 , 2 – 8 (2017).
  
  
• ------------ PAPERS 2016 -----------
  
  
• U. Salma, P. Ballirano, M. Usula, R. Caminiti, N. V. Plechkova, K. R. Seddon, L. Gontrani.
  "A new insight into the nanostructure of alkylammonium alkanoates based ionic liquids in water."
  Physical Chemistry Chemical Physics 18 , 11497 – 11502 (24 Nov 2016).
  
  
• L. Mariani, R. Dattani, R. Caminiti, L. Gontrani.
  "Nanoscale Density Fluctuations in Ionic Liquid Binary Mixtures with Nonamphiphilic Compounds: First Experimental Evidence."
  Journal of Physical Chemistry B 120 , 10540 – 10546 (13 Oct 2016).
  
  
• L. Mariani, P. Ballirano, F. Angiolari, R. Caminiti, L. Gontrani.
  "Does High Pressure Induce Structural Reorganization in Linear Alcohols? A Computational Answer."
  Chemphyschem 17 , 3023 – 3029 (05 Oct 2016).
  
  
• M. Campetella, D. Chillura Martino, E. Scarpellini, L. Gontrani.
  "Low-Q peak in X-ray patterns of choline-phenylalanine and-homophenylalanine: A combined effect of chain and stacking."
  Chemical Physics Letters 660 , 99 – 101 (01 Sep 2016).
  
  
• M. Campetella, D. Bovi, R. Caminiti, L. Guidoni, L. Bencivenni, L. Gontrani.
  "Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics."
  Journal of Chemical Physics 145 (2) , (14 Jul 2016).
  
  
• M. Campetella, L. Bencivenni, R. Caminiti, C. Zazza, S. Di Trapani, A. Martino, L. Gontrani.
  "Chloromethyl-oxirane and chloromethyl-thiirane in liquid phase: A joint experimental and quantum chemical study."
  Chemical Physics 473 , 24 – 31 (01 Jul 2016).
  
  
• L. Tanzi, M. Nardone, P. Benassi, F. Ramondo, R. Caminiti, L. Gontrani.
  "Choline salicylate ionic liquid by X-ray scattering, vibrational spectroscopy and molecular dynamics."
  Journal of Molecular Liquids 218 , 39 – 49 (01 Jun 2016).
  
  
• O. Russina, S. De Santis, L. Gontrani.
  "Micro-and mesoscopic structural features of a bio-based choline-amino acid ionic liquid."
  Rsc Advances 6 , 34737 – 34743 (24 Mar 2016).
  
  
• M. Campetella, E. Bodo, M. Montagna, S. De Santis, L. Gontrani
  "Theoretical study of ionic liquids based on the cholinium cation. Ab initio simulations of their condensed phases."
  Journal of Chemical Physics 144 , (14 Mar 2016).
  
  
• L. Mariani, R. Caminiti, M. Campetella, L. Gontrani.
  "Pressure-induced mesoscopic disorder in protic ionic liquids: first computational study."
  Physical Chemistry Chemical Physics 18 , 2297 – 2302 (28 Jan 2016).
  
  
• ------------ PAPERS 2015 -----------
  
  
• L. Tanzi, F. Ramondo, R. Caminiti, M. Campetella, A. Di Luca, L. Gontrani.
  "Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics."
  Journal od Chemical Physics 143(11), DOI: 10.1063/1.4931031 , (Sep 21 2015)
  
  
• F. Capitani, C. Fasolato, S. Mangialardo, S. Signorelli, L. Gontrani, P. Postorino.
  "Heterogeneity of propyl-ammonium nitrate solid phases obtained under high pressure."
  Journal of Physics and chemistry of solids 84, DOI: 10.1016/j.jpcs.2014.12.006 , 13 – 16 (Sep 2015).
  
  
• S. De Santis, G. Masci, F. Casciotta, R. Caminiti, E. Scarpellini, M. Campetella, L. Gontrani.
  "Cholinium-amino acid based ionic liquids: a new method of synthesis and physico-chemical characterization."
  Phys. Chem. Chem. Phys 17(32), DOI: 10.1039/c5cp01612f , 20687 – 20698 (2015).
  
  
• V. Taresco, L. Gontrani, F. Crisante, I. Francolini, A. Martinelli, L. D'Ilario, F. Bordi, A. Piozzi.
  "Self-Assembly of Catecholic Moiety-Containing Cationic Random Acrylic Copolymers."
  Journal of Physical Chemistry B 119(26), DOI: 10.1021/acs.jpcb.5b05022 , 8369 – 8379 (Jul 2 2015).
  
  
• M. Campetella, E. Bodo, R. Caminiti, A. Martino, F. D'Apuzzo, S. Lupi, L. Gontrani.
  "Interaction and dynamics of ionic liquids based on choline and amino acid anions."
  Journal of Chemical Physics 142 (23), DOI: 10.1063/1.4922442 , 234502 (Jun 21 2015).
  
  
• M. Campetella, L. Gontrani, F. Leonelli, L. Bencivenni, R. Caminiti.
  "Two Different Models to Predict Ionic-Liquid Diffraction Patterns: Fixed-Charge versus Polarizable Potentials."
  ChemPhysChem 16 (1), DOI: 10.1002/cphc.201402577 , 197 – 203 (Jan 12 2015).
  
  
• M. Campetella, S. De Santis, R. Caminiti, P. Ballirano, C. Sadun, L. Tanzi, L. Gontrani.
  "Is a medium-range order pre-peak possible for ionic liquids without an aliphatic chain?."
  Rsc Advances 5( 63), DOI: 10.1039/c5ra07567j , 50938 – 50941 (2015).
  
  
• ------------ PAPERS 2014 -----------
  
  
• M. Campetella, L. Gontrani, F. Leonelli, L. Bencivenni, R. Caminiti
  "Two Different Models to Predict Ionic-Liquid Diffraction Patterns: Fixed- Charge versus Polarizable Potentials"
  ChemPhysChem DOI 10.1002/cphc.201402577, (Oct 2014)
  
  
• M. Usula, E. Matteoli, F. Leonelli, F. Mocci, F. Cesare Marincola, L. Gontrani, S. Porcedda
  "Thermo-physical properties of ammonium-based ionic liquid + N-methyl-2-pyrrolidone mixtures at 298.15 K"
  Fluid Phase Equilibria 383 (35) , 49 – 54 (Oct 2014).
  
  
• M. Usula, S. Porcedda, F. Mocci, L. Gontrani, F.C. Marincola, R. Caminiti.
  "NMR, Calorimetry, and Computational Studies of Aqueous Solutions of N-Methyl-2-pyrrolidone."
  Journal of Molecular Liquids Vol 118, Issue 35 , 10493 – 10502 (Set 2014).
  
  
• E. Bodo, S. Mangialardo, F. Capitani, L. Gontrani, F. Leonelli, P. Postorino.
  "Interaction of a long alkyl chain protic ionic liquid and water."
  Journal of Chemical Physics Vol 140, Issue 20 , Number: 204503 (May 2014).
  
  
• M. Usula, F. Mocci, F.C. Marincola, S. Porcedda, L. Gontrani, R. Caminiti.
  "The structural organization of N-methyl-2-pyrrolidone plus water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study."
  Journal of Chemical Physics Vol 140, Issue 12 , Number: 124503 (Mar 2014).
  
  
• A. Benedetto, E. Bodo, L. Gontrani, P. Ballone, R. Caminiti.
  "Amino Acid Anions in Organic Ionic Compounds. An ab Initio Study of Selected Ion Pairs."
  Journal of Physical Chemistry B Vol 118, Issue 9 , 2471 – 2486 (Mar 2014).
  
  
• L. Gontrani, S.N. Cesaro, S. Stranges, L. Bencivenni, A. Pieretti.
  "FTIR spectra and density functional theory PED assignments of oxiranes in Ar matrix at 12 K."
  Spectrochimica Acta Part A–Molecular and Biomolecular Spectroscopy Vol 120 , 558 – 567 (Feb 2014).
  
  
• M. Carbone, L. Gontrani.
  "Higher Fullerenes: Compositional Analysis by EDXD and Molecular Dynamics."
  Nanoforum 2013 – Book Series: AIP Conference Proceedings Vol 1603 , 40 – 46 (2014).
  
  
• M. Carbone, L. Gontrani.
  "Brominated Carbon Black: an EDXD Study."
  Nanoforum 2013 – Book Series: AIP Conference Proceedings Vol 1603 , 47 – 52 (2014).
  
  
• ------------ PAPERS 2013 -----------
  
  
• V. Migliorati, P. Ballirano, L. Gontrani, S. Materazzi, F. Ceccacci, R. Caminiti.
  "A Combined Theoretical and Experimental Study of Solid Octyl and Decylammonium Chlorides and of Their Aqueous Solutions."
  Journal of Physical Chemistry B Vol 117, Issue 25 , 7806 – 7818 (Jun 2013).
  
  
• M. Bellagamba, L. Bencivenni, L. Gontrani, L. Guidoni, C. Sadun.
  "Tautomerism in liquid 1,2,3-triazole: a combined energy-dispersive X-ray diffraction, molecular dynamics, and FTIR study."
  Structural Chemistry Vol 24, Issue 3 , 933 – 943 (Jun 2013).
  
  
• M. Campetella, E. Bodo, L. Gontrani, L. Guidoni, F. Ceccacci, F.C. Marincola, R. Caminiti.
  "Conformational isomerisms and nano-aggregation in substituted alkylammonium nitrates ionic liquids: An x-ray and computational study of 2-methoxyethylammonium nitrate."
  Journal of Chemical Physics Vol 138, Issue 18 , Number: 184506 (May 2013).
  
  
• ------------ PAPERS 2012 -----------
  
  
• O. Russina, A. Triolo, L. Gontrani, R. Caminiti.
  "Mesoscopic structural heterogeneities in Room-Temperature Ionic Liquids."
  Journal of Physical Chemistry Letters 3 , 27 – 33 (2012).
  
  
• V. Migliorati, P. Ballirano, L. Gontrani, R. Caminiti.
  "Crystal Polymorphism of Hexylammonium Chloride and Structural Properties of Its Mixtures with Water."
  J.P.C.B. 116 , 2104 – 2113 (2012).
  
  
• L. Gontrani, R. Caminiti.
  "The structure of liquid N-methyl pyrrolidone probed by x-ray scattering and molecular simulations."
  J.P.C.B. 136 , 074505 (2012).
  
  
• L. Gontrani, E. Bodo, A. Triolo, F. Leonelli, P. D’Angelo, V. Migliorati, R. Caminiti.
  "The Interpretation of Diffraction Patterns of Two Prototypical Protic Ionic Liquids: a Challenging Task for Classical Molecular Dynamics Simulations."
  J.P.C.B. 116 , 13024 – 13032 (2012).
  
  
• M. Macchiagodena, F. Ramondo, A. Triolo, L. Gontrani, R. Caminiti.
  "Liquid Structure of 1-Ethyl-3-Methylimidazolium Alkylsulfates by X-ray Scattering and Molecular Dynamics."
  Journal of Chemical Physics 116 , 13448 – 13458 (2012).
  
  
• S. Mangialardo, L. Gontrani, F. Leonelli, R. Caminiti, P. Postorino.
  "Role of ionic liquids in protein refolding: native/fibrillar versus treated lysozyme."
  RSC ADVANCES 2 , 12329 – 12336 (2012).
  
  
• O. Russina, A. Triolo, L. Gontrani, R. Caminiti.
  "Mesoscopic structural heterogeneities in Room-Temperature Ionic Liquids."
  Journal of Physical Chemistry Letters 3 , 27 – 33 (2012).
  
  
• ------------ PAPERS 2011 -----------
  
  
• V. Migliorati, P. Ballirano, L. Gontrani, O. Russina, R. Caminiti.
  "Crystal Polymorphism of Propylammonium Chloride and Structural Properties of Its Mixture with Water."
  Journal of Physical Chemistry 115 (41) 11805 – 11815 (2011).
  
  
• V. Migliorati, P. Ballirano, L. Gontrani, A. Triolo, R. Caminiti.
  "Thermal and Structural Properties of Ethylammonium Chloride and Its Mixture with Water."
  Journal of Physical Chemistry B , 115 (17) 4887 – 4899 (2011).
  
  
• M. Macchiagodena, L. Gontrani, F. Ramondo, A. Triolo, R. Caminiti.
  "Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics."
  Journal of Chemical Physics , 134 (11) 114521 (2011).
  
  
• M. P. Donzello, G. De Mori, C. Ercolani, E. Bodo, L. Mannina, D. Capitani, C. Rizzoli, L. Gontrani, G. Aquilanti, K. M. Kadish, P. D' Angelo
  ""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(PdCl2)2] and the Related Pentametallic Pyrazinoporphyrazines[(PdCl2)4Th8TPyzPzM] (M = MgII(H2O), ZnII)","
  Inorganic Chemistry, 50 – (23) 12116 (2011)
  
  
• ------------ PAPERS 2010 -----------
  
  
• O. Russina, L. Gontrani, B. Fazio, D. Lombardo, A. Triolo, R. Caminiti.
  "Selected chemical-physical properties and structural heterogeneities in 1-ethyl-3-methylimidazolium alkyl-sulfate room temperature ionic liquids."
  Chemical Physics Letters , 493 (4 – 6) 259 – 262 (2010).
  
  
• E. Bodo. L. Gontrani, R. Caminiti, N.V. Plechkova, Kr. Seddon, A. Triolo.
  "Structural Properties of 1-Alkyl-3-methylimidazolium Bis{(trifluoromethyl)sulfonyl}amide Ionic Liquids: X-ray Diffraction Data and Molecular Dynamics Simulations."
  Journal of Physical Chemistry Letters B , 114 (49) 16398 – 16407 (2010).
  
  
• E. Bodo, L. Gontrani, A. Triolo, R. Caminiti.
  "Structural Determination of Ionic Liquids with Theoretical Methods: C(8)mimBr and C(8)mimCl. Strength and Weakness of Current Force Fields."
  Journal of Physical Chemistry Letters , 1 (17) 1095 – 1100 (2010).
  
  
• ------------ PAPERS 2009 -----------
  
  
• L. Gontrani, O. Russina, F.C. Marincola, R. Caminiti.
  "An energy dispersive x-ray scattering and molecular dynamics study of liquid dimethyl carbonate."
  Journal of Chemical Physics 131 (24) , 244503 (2009).
  
  
• O. Russina, A. Triolo, L. Gontrani, R. Caminiti, D. Xiao, L.G. Hines, R.A. Bartsch, E.L. Quitevis, N. Pleckhova, K.R. Seddon.
  "Morphology and intermolecular dynamics of 1-alkyl-3-methylimidazolium bis{(trifluoromethane)sulfonyl}amide ionic liquids: structural and dynamic evidence of nanoscale segregation."
  Journal of Physics-Condensed Matter 21 (42) , 424121 (2009).
  
  
• F. Ramondo, L. Tanzi, M. Campetella, L. Gontrani, G. Mancini, A. Pieretti, C. Sadun.
  "Hydration of diazoles in water solution: pyrazole. A theoretical and X-ray diffraction study."
  PHYS. CHEM. CHEM. PHYS., 11, 9431 – 9439 (2009).
  
  
• N. Sanna, G. Chillemi, L. Gontrani, A. Grandi, G. Mancini, S. Castelli, G. Zagotto, C. Zazza, V. Barone, A. Desideri.
  "UV-vis spectra of the anticancer campothecin family drugs in aqueous solution: specific spectroscopic signatures unraveled by a combined computational and experimental study."
  J. PHYS. CHEM. B, 113, (16), 5369 – 5375 (2009).
  
  
• L. Gontrani, O. Russina, F. Lo Celso, A. Triolo, G. Annat and R. Caminiti.
  "Structure of trihexyltetradecylphosphonium chloride: experimental and simulation evidences of the existence of nanoscale heterogeneities and Liquid Ion Pairs."
  J. PHYS. CHEM. B, 113, 27, 9235 – 9240 (2009).
  
  
• L. Guidoni, L. Gontrani, L. Bencivenni, C. Sadun, P. Ballirano
  "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"
  J. PHYS. CHEM. A, 113(1) , 353 – 359 (2009).
  
  
• ------------ PAPERS 2008 -----------
  
  
• A. Cipollone, M. Berettoni, M. Bigioni, M. Binaschi, P. Felicetti, L.Gontrani, O. Incani, A. Madami, E. Monteagudo, L. Olivieri, S. Resta, C. Rossi and F. Animati.
  Synthesis, biological evaluation and molecular modeling studies of Rebeccamycin analogues modified in the carbohydrate moiety.
  CHEM MED CHEM, 3 (2), 266 – 279 (2008).
  
  
• S. Alcaro, L. Gontrani, O. Incani, F. Ortuso.
  "Computational methods applied to the discovery of stem cell factor ligands.
  Theor. Chem. Acc., 120 (4-6), 523 – 531 (2008).
  
  
• ------------ PAPERS 2007 -----------
  
  
• L. Gontrani, F. Ramondo, G. Caracciolo and R. Caminiti.
  "A study of cyclohexane, piperidine and morpholine with X-ray diffraction and molecular simulations"
  J MOL LIQ, 139 (1-3) , 23 - 28 (2007).
  
  
• Fabio Ramondo, Luigi Bencivenni, Ruggero Caminiti, Andrea Pieretti and Lorenzo Gontrani.
  Dimerisation of urea in water solution:a quantum mechanical investigation
  PHYS CHEM CHEM PHYS, 9 (18), 2209 - 2217 (2007).
  
  
• ------------ PAPERS 2006 -----------
  
  
• Lorenzo Gontrani, Fabio Ramondo and Ruggero Caminiti.
  Furan and Thiophene in liquid phase: an X-ray and molecular dynamics study
  CHEM PHYS LETT, 422, 256 - 261 (2006).
  
  
• ------------ PAPERS 2005 -----------
  
  
• Lorenzo Gontrani, Fabio Ramondo and Ruggero Caminiti.
  Energy dispersive X-ray diffraction and Molecular Dynamics meet: the structure of liquid pyrrole
  CHEM PHYS LETT, 417, 200 - 205 (2005).
  
  
• ------------ PAPERS 2001 -----------
  
  
• F. Ramondo, A. Pieretti, L. Gontrani, L. Bencivenni, R. Caminiti.
  "Hydrogen bonding in barbituric and 2-thiobarbituric acids: a theoretical and FT-IR study"
  Chem. Phys, 271 (3), 293 - 308 (2001).
  
  
• ------------ PAPERS 2000 -----------
  
  
• L. Gontrani, B. Mennucci, J. Tomasi.
  "Glycine and Alanine: a theoretical study of solvent effects upon energetics and molecular response properties"
  J. Mol. Struct , 500 , 113 - 127 (2000).
  
  
• ------------ PAPERS 1999 -----------
  
  
• Lorenzo Gontrani, Ruggero Caminiti*, Luigi Bencivenni and Claudia Sadun.
  Molecular aggregation phenomena in solution: an energy dispersive X-ray diffraction study of concentrated imidazole water solutions.
  CHEM PHYS LETT, 301, 131 - 137 (1999).