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Publications
Results: 78
Sebastian P. Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
J. Phys. Chem. Lett., 2022, 13, 5963-5968
DOI: 10.1021/acs.jpclett.2c01278Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy
Jordi Poater, Diego M. Andrada, Miquel Solà, Cina Foroutan-Nejad
Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding
Phys. Chem. Chem. Phys., 2022, 24, 2344-2348
DOI: 10.1039/D1CP04135EKeywords: Chemical bonding, Computational chemistry, Density Functional Theory, Method development
Ferran Comas, Jèssica Latorre, Francisco Ortega, María Arnoriaga Rodríguez, Aina Lluch, Mònica Sabater, Ferran Rius, Xavier Ribas, Miquel Costas, Wifredo Ricart, Albert Lecube, JoséManuel Fernández-Real, JoséMaría Moreno-Navarrete
Morbidly obese subjects show increased serum sulfide in proportion to fat mass
Int J Obes, 2021, 45, 415–426
DOI: 10.1038/s41366-020-00696-zKeywords: Method development
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.26531Keywords: 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.1c00885Keywords: 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.0c00926Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Real-space analysis
Gerard Comas-Vilà, Pedro Salvador
Accurate57 Fe Mössbauer Parameters from General Gaussian Basis Sets
J. Chem. Theory Comput., 2021, 17, 7724-7731
DOI: 10.1021/acs.jctc.1c00722Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Spectroscopy
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/D0CP06510BKeywords: 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/s00214-021-02730-3Keywords: Chemical bonding, Density Functional Theory, Method development
Giorgio Capocasa, Marika Di Berto Mancini, Federico Frateloreto, Osvaldo Lanzalunga, Giorgio Olivo, Stefano Di Stefano
Easy Synthesis of a Self-Assembled Imine-based Iron(II) Complex Endowed with Crown-ethers Receptors
Eur. J. Org. Chem., 2020, 2020, 3390-3397
DOI: 10.1002/ejoc.202000388Keywords: Catalysis, High-valent metal complexes, Method development, Oxidation, Supramolecular chemistry