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Publications
Results: 230
Sunatda Arayachukiat, Prapussorn Yingcharoen, Sai V. C. Vummaleti, Luigi Cavallo, Albert Poater, Valerio D’Elia
Cycloaddition of CO2 to challenging N-tosyl aziridines using a halogen-free niobium complex: Catalytic activity and mechanistic insights
Molecular Catalysis, 2017, 443, 280-285
DOI: 10.1016/j.mcat.2017.10.023Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis
Eila Serrano-Hervás, Marc Garcia-Borràs, Sílvia Osuna
Exploring the origins of selectivity in soluble epoxide hydrolase from Bacillus megaterium
Org. Biomol. Chem., 2017, 15, 8827-8835
DOI: 10.1039/C7OB01847AKeywords: Catalysis, Computational chemistry, Enzyme design, Reaction mechanisms
Abril Castro, Marcel Swart, Célia Fonseca Guerra
Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A–T and A–U Base Pairs
Phys. Chem. Chem. Phys., 2017, 19, 13496-13502
DOI: 10.1039/C7CP00397HKeywords: Chemical bonding, Computational chemistry, Spectroscopy, Density Functional Theory
M. Rodríguez-Mayorga, Eloy Ramos-Cordoba, M. Via-Nadal, Mario Piris, Eduard Matito
Comprehensive benchmarking of density matrix functional approximations
Phys. Chem. Chem. Phys., 2017, 19, 24029
DOI: 10.1039/C7CP03349DKeywords: Ab initio theory, Computational chemistry, Confined space, Electron delocalization, Method development
Robert Zaleśny, Marta Chołuj, Justyna Kozłowska, Wojciech Bartkowiak, Josep M. Luis
Vibrational nonlinear optical properties of spatially confined weakly bound complexes
Phys. Chem. Chem. Phys., 2017, 19, 24276-24283
DOI: 10.1039/C7CP04259KKeywords: Computational chemistry, Confined space, Method development, Nonlinear optical properties
Dariusz W. Szczepanik, Marcin Andrzejak, Justyna Dominikowska, Barbara Pawełek, Tadeusz M. Krygowski, Halina Szatyłowicz, Miquel Solà
The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity
Phys. Chem. Chem. Phys., 2017, 19, 28970-28981
DOI: 10.1039/C7CP06114EKeywords: Ab initio theory, Aromaticity, Chemical bonding, Computational chemistry, Electron delocalization
Lluís Blancafort, Alexander A. Voityuk
Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations
Phys. Chem. Chem. Phys., 2017, 19, 31007-31010
DOI: 10.1039/C7CP06152HKeywords: Computational chemistry, Electron and energy transfer, Excited states, Method development
M. Via-Nadal, M. Rodríguez-Mayorga, Eduard Matito
Salient Signature of van der Waals interactions
Phys. Rev. A, 2017, 96, 050501(R)
DOI: 10.1103/PhysRevA.96.050501Keywords: Ab initio theory, Computational chemistry, Method development
J. M. Mercero, M. Rodríguez-Mayorga, Eduard Matito, X. Lopez, J. M. Ugalde
The electron-pair density distribution of the 1,3Πu excited states of H2
Can. J. Chem., 2016, 94, 998-1001
DOI: 10.1139/cjc-2016-0203Keywords: Ab initio theory, Computational chemistry, Excited states, Method development
Valerio D’Elia, Amylia A. Ghani, Antoine Monassier, Julien Sofack-Kreutzer, Jeremie D. A. Pelletier, Markus Drees, Sai V. C. Vummaleti, Albert Poater, Luigi Cavallo, Mirza Cokoja, Jean-Marie Basset, Fritz.E. Kühn
Dynamics of the NbCl5 -Catalyzed Cycloaddition of Propylene Oxide and CO2 : Assessing the Dual Role of the Nucleophilic Co-Catalysts
Chem. Eur. J. , 2014, 20, 11870-11882
DOI: 10.1002/chem.201400324Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis