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

Fabio Ramondo, Lorenzo Gontrani and Marco Campetella

Phys. Chem. Chem. Phys., 2019, 21, 11464
DOI: 10.1039/C9CP00571D

Modelling biocompatible ionic liquids based on organic acids and amino acids: challenges for computational models and future perspectives

Enrico Bodo

Org. Biomol. Chem., 2021, 19, 4002
DOI: 10.1039/D1OB00011J

Locality in amino-acid based imidazolium ionic liquids

Wenbo Dong, Vahideh Alizadeh, Jan Blasius, Luke Wylie, Leonard Dick, Zhijie Fan and Barbara Kirchner

Phys. Chem. Chem. Phys., 2023, 25, 24678
DOI: 10.1039/D3CP02671J

Design and applications of biocompatible choline amino acid ionic liquids

Shurui Miao, Rob Atkin and Gregory Warr

Green Chem., 2022, 24, 7281
DOI: 10.1039/D2GC02282F

Unique and generic structural features of cholinium amino acid-based biocompatible ionic liquids

Harender S. Dhattarwal and Hemant K. Kashyap

Phys. Chem. Chem. Phys., 2021, 23, 10662
DOI: 10.1039/D1CP00937K

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

Lorenzo Gontrani

Biophys Rev, 2018, 10, 873
DOI: 10.1007/s12551-018-0420-9

Structure and Dynamics in Amino Acid Choline-Based Ionic Liquids: A Combined QTAIM, NCI, DFT, and Molecular Dynamics Study

Majid Moosavi, Negin Banazadeh and Mehrangiz Torkzadeh

J. Phys. Chem. B, 2019, 123, 4070
DOI: 10.1021/acs.jpcb.9b01799

The association of like-charged ions in tunable protic pyrazolium salts

Melek Canbulat Özdemir, Ebru Aktan and Onur Şahin

Journal of Molecular Structure, 2021, 1242, 130684
DOI: 10.1016/j.molstruc.2021.130684

Isomerization patterns and proton transfer in ionic liquids constituents as probed by ab-initio computation

Andrea Le Donne and Enrico Bodo

Journal of Molecular Liquids, 2018, 249, 1075
DOI: 10.1016/j.molliq.2017.11.152

Structural Features of Cholinium Based Protic Ionic Liquids through Molecular Dynamics

Andrea Le Donne, Henry Adenusi, Francesco Porcelli and Enrico Bodo

J. Phys. Chem. B, 2019, 123, 5568
DOI: 10.1021/acs.jpcb.9b03314

Hydrogen Bonding Features in Cholinium-Based Protic Ionic Liquids from Molecular Dynamics Simulations

Marco Campetella, Andrea Le Donne, Maddalena Daniele, Lorenzo Gontrani, Stefano Lupi, Enrico Bodo and Francesca Leonelli

J. Phys. Chem. B, 2018, 122, 2635
DOI: 10.1021/acs.jpcb.7b12455

Effect of Choline Amino Acid‐Based Ionic Liquids on Stability and Structure of Hemoglobin

Kiran Devi Tulsiyan, Mallika Rani Prusty and Himansu S. Biswal

ChemPhysChem, 2023, 24
DOI: 10.1002/cphc.202300201

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

Marco Campetella, Alessandro Mariani, Claudia Sadun, Boning Wu, Edward W. Castner and Lorenzo Gontrani

The Journal of Chemical Physics, 2018, 148
DOI: 10.1063/1.5021868

Hydrogen Bonding as a Clustering Agent in Protic Ionic Liquids: Like-Charge vs Opposite-Charge Dimer Formation

Andrea Le Donne, Henry Adenusi, Francesco Porcelli and Enrico Bodo

ACS Omega, 2018, 3, 10589
DOI: 10.1021/acsomega.8b01615

Automated parameterization of quantum-mechanically derived force-fields including explicit sigma holes: A pathway to energetic and structural features of halogen bonds in gas and condensed phase

Marco Campetella, Nicola De Mitri and Giacomo Prampolini

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0014280

An X-ray and computational study of liquid pentylammonium nitrate

Lorenzo Gontrani, Francesca Leonelli and Marco Campetella

Chemical Physics Letters, 2017, 687, 38
DOI: 10.1016/j.cplett.2017.08.068

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

Marco Campetella, Francesco Cappelluti and Lorenzo Gontrani

Chemical Physics Letters, 2019, 734, 136738
DOI: 10.1016/j.cplett.2019.136738

Theoretical Insights into the Structure of the Aminotris(Methylenephosphonic Acid) (ATMP) Anion: A Possible Partner for Conducting Ionic Media

Henry Adenusi, Gregory Chass and Enrico Bodo

Symmetry, 2020, 12, 920
DOI: 10.3390/sym12060920

Structural Features of Triethylammonium Acetate through Molecular Dynamics

Enrico Bodo

Molecules, 2020, 25, 1432
DOI: 10.3390/molecules25061432

Critical Assessment of the Interaction between DNA and Choline Amino Acid Ionic Liquids: Evidences of Multimodal Binding and Stability Enhancement

Dipak Kumar Sahoo, Subhrakant Jena, Juhi Dutta, Suman Chakrabarty and Himansu S. Biswal

ACS Cent. Sci., 2018, 4, 1642
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Cholinium amino acid-based ionic liquids

Andrea Le Donne and Enrico Bodo

Biophys Rev, 2021, 13, 147
DOI: 10.1007/s12551-021-00782-0

Microstructures of Choline Amino Acid based Biocompatible Ionic Liquids

Harender S. Dhattarwal and Hemant K. Kashyap

The Chemical Record, 2023, 23
DOI: 10.1002/tcr.202200295

Statistic-Driven Proton Transfer Affecting Nanoscopic Organization in an Ethylammonium Nitrate Ionic Liquid and 1,4-Diaminobutane Binary Mixture: A Steamy Pizza Model

Alessandro Mariani, Matteo Bonomo and Stefano Passerini

Symmetry, 2019, 11, 1425
DOI: 10.3390/sym11111425

Understanding the Structure of the Hydrogen Bond Network and Its Influence on Vibrational Spectra in a Prototypical Aprotic Ionic Liquid

Mateusz Z. Brela, Piotr Kubisiak and Andrzej Eilmes

J. Phys. Chem. B, 2018, 122, 9527
DOI: 10.1021/acs.jpcb.8b05839

A polarisable force field for bio-compatible ionic liquids based on amino acids anions

Stefano Russo and Enrico Bodo

Molecular Simulation, 2022, 48, 1650
DOI: 10.1080/08927022.2022.2113810

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

O. Palumbo, A. Paolone, M. Campetella, F. Ramondo, F. Cappelluti and L. Gontrani

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, 247, 119061
DOI: 10.1016/j.saa.2020.119061

Ab Initio Molecular Dynamics Study of Phospho-Amino Acid-Based Ionic Liquids: Formation of Zwitterionic Anions in the Presence of Acidic Side Chains

Henry Adenusi, Andrea Le Donne, Francesco Porcelli and Enrico Bodo

J. Phys. Chem. B, 2020, 124, 1955
DOI: 10.1021/acs.jpcb.9b09703

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

M. Campetella, F. Cappelluti, C. Fasolato, D. Conte, O. Palumbo, A. Paolone, M. Carbone, P. Postorino and L. Gontrani

Journal of Molecular Liquids, 2021, 322, 114568
DOI: 10.1016/j.molliq.2020.114568

Reactive Molecular Dynamics in Ionic Liquids: A Review of Simulation Techniques and Applications

Márta Gődény and Christian Schröder

Liquids, 2025, 5, 8
DOI: 10.3390/liquids5010008

Metal Ion Microwave-Assisted Depolymerization of Poly(Ethylene Terephthalate): A Zinc Salts-Based Deep Eutectic Solvent as Case Study

Cosimo Ricci, Lorenzo Gontrani, Elvira Maria Bauer, Giorgia Ciufolini, Angelo Lembo, Lorenzo Casoli and Marilena Carbone

Crystals, 2024, 14, 567
DOI: 10.3390/cryst14060567

TRAVIS—A free analyzer for trajectories from molecular simulation

M. Brehm, M. Thomas, S. Gehrke and B. Kirchner

The Journal of Chemical Physics, 2020, 152
DOI: 10.1063/5.0005078

Hydrogen bonding in biocompatible ionic liquids: an ab-initio characterization of dimeric interactions

Andrea Le Donne, Henry Adenusi, Francesco Porcelli and Enrico Bodo

Electron. Struct., 2021, 3, 025004
DOI: 10.1088/2516-1075/abfd21

Unravelling speciation in amino acid-based ionic liquids: The existence of anions with zwitterionic moieties

Lois Morandeira, Angeles Sanromán, José N. Canongia Lopes, Adilson Alves de Freitas and Karina Shimizu

Chemical Physics Letters, 2025, 876, 142274
DOI: 10.1016/j.cplett.2025.142274