| Titolo |
Pubblicato in |
Anno |
| MD Simulations and X-Ray scattering |
Comprehensive computational chemistry |
2023 |
| Unveiling the structural organisation of carvacrol through X-ray scattering and molecular Dynamics: A comparative study with liquid thymol |
JOURNAL OF MOLECULAR LIQUIDS |
2023 |
| Adsorption of Choline Phenylalanilate on Polyaromatic Hydrocarbon-Shaped Graphene and Reaction Mechanism with CO2: A Computational Study |
JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY |
2023 |
| Mixtures of choline chloride and tetrabutylammonium bromide with imidazole as examples of deep eutectic solvents: their structure by theoretical and experimental investigation |
JOURNAL OF MOLECULAR LIQUIDS |
2022 |
| Phenol-cyclohexanol eutectic mixtures: phase diagram and microscopic structure by experimental and computational studies |
JOURNAL OF MOLECULAR LIQUIDS |
2022 |
| Reaction Mechanism of CO2 with Choline-Amino Acid Ionic Liquids: A Computational Study |
ENTROPY |
2022 |
| New insights into chloromethyl-oxirane and chloromethyl-thiirane in liquid and solid phase from low-temperature infrared spectroscopy and ab initio modeling |
SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY |
2020 |
| Choline Hydrogen Dicarboxylate Ionic Liquids by X-ray Scattering, Vibrational Spectroscopy and Molecular Dynamics: H-Fumarate and H-Maleate and Their Conformations |
MOLECULES |
2020 |
| 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 |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
2019 |
| Reducing properties of superalkalis on pyridinic graphene surfaces: a computational study |
CHEMPHYSCHEM |
2019 |
| Peroxy self-reaction leading to the formation of furfural |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
2019 |
| Field-induced π-polarization in barrelene derivatives: a computational study based on structural variation |
STRUCTURAL CHEMISTRY |
2017 |
| Inhomogeneity in ethylammonium nitrate–acetonitrile binary mixtures: the highest “Low q Excess” reported to date |
THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS |
2017 |
| Choline salicylate ionic liquid by X-ray scattering, vibrational spectroscopy and molecular dynamics |
JOURNAL OF MOLECULAR LIQUIDS |
2016 |
| Structural studies on choline-carboxylate bio-ionic liquids by x-ray scattering and molecular dynamics |
THE JOURNAL OF CHEMICAL PHYSICS |
2015 |
