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Journal of Computational Chemistry|July 14, 2019
Development of Nonbonded Models for Metal Cations Using the Electronic Continuum CorrectionAlexei Nikitin, Gianluca Del FratePhysical Chemistry Chemical Physics : PCCP|March 22, 2018
Effective computational route towards vibrational optical activity spectra of chiral molecules in aqueous solutionTommaso Giovannini, Gianluca Del Frate, Piero Lafiosca, et al.Journal of Computer-Aided Molecular Design|November 27, 2019
Non-zero Lennard-Jones parameters for the Toukan-Rahman water model: more accurate calculations of the solvation free energy of organic substancesAlexei NikitinInternational Journal of Quantum Chemistry|November 22, 2016
Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM dataAndrea Salvadori, Gianluca Del Frate, Marco Pagliai, et al.Journal of Chemical Theory and Computation|November 8, 2017
Force Field Parametrization of Metal Ions from Statistical Learning TechniquesFrancesco Fracchia, Gianluca Del Frate, Giordano Mancini, et al.Journal of Chemical Theory and Computation|June 7, 2024
Simulation of Linear and Cyclic Alkanes with Second-Order Møller-Plesset Perturbation Theory through Adaptive Force MatchingAlexei Nikitin, Feng WangJournal of Molecular Modeling|April 5, 2021
Partial charges for molecular-mechanical models of heterocyclic compounds: pyridine nitrogenAlexei Nikitin, Vladimir ChekhovPhysical Chemistry Chemical Physics : PCCP|November 9, 2017
Computational study of the DPAP molecular rotor in various environments: from force field development to molecular dynamics simulations and spectroscopic calculationsMarina Macchiagodena, Gianluca Del Frate, Giuseppe Brancato, et al.Physical Chemistry Chemical Physics : PCCP|November 2, 2018
A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solutionFranco Egidi, Tommaso Giovannini, Gianluca Del Frate, et al.Molecules (Basel, Switzerland)|May 20, 2015
Development and validation of a docking-based virtual screening platform for the identification of new lactate dehydrogenase inhibitorsCarlotta Granchi, Alice Capecchi, Gianluca Del Frate, et al.Pageof 2