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Sergei F. Vyboishchikov, Alexander A. Voityuk
Fast non‐iterative calculation of solvation energies for water and non‐aqueous solvents
J Comput Chem, 2021, 42, 1184-1194
DOI: 10.1002/jcc.26531
Keywords: Method development

Sergei F. Vyboishchikov, Alexander A. Voityuk
Solvation Free Energies for Aqueous and Nonaqueous Solutions Computed Using PM7 Atomic Charges
J. Chem. Inf. Model., 2021, 61, 4544-4553
DOI: 10.1021/acs.jcim.1c00885
Keywords: Method development

Marc Montilla, Josep M. Luis, Pedro Salvador
Origin-Independent Decomposition of the Static Polarizability
J. Chem. Theory Comput., 2021, 17, 1098-1105
DOI: 10.1021/acs.jctc.0c00926
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Real-space analysis

Pau Besalú-Sala, Alexander Voityuk, Josep M. Luis, Miquel Solà
Evaluation of Charge-Transfer Rates in Fullerene-Based Donor-Acceptor Dyads with Different Density Functional Approximations
Phys. Chem. Chem. Phys., 2021, 23, 5376-5384
DOI: 10.1039/D0CP06510B
Keywords: Density Functional Theory, Electron and energy transfer, Fullerenes, Method development, Photovoltaic materials

Miquel Solà, Miquel Duran, Jordi Poater
The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer
Theor Chem Acc, 2021, 140, 33
DOI: 10.1007/s00214-021-02730-3
Keywords: Chemical bonding, Density Functional Theory, Method development

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