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Publications
Results: 29
Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna
Role of Conformational Dynamics in the Evolution of Retro-Aldolase Activity
ACS Catal., 2017, 7, 8524-8532
DOI: 10.1021/acscatal.7b02954Keywords: Catalysis, Computational chemistry, Enzyme design, Method development, Sustainable Catalysis
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
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. Rodríguez-Mayorga, Eloy Ramos-Cordoba, Ferran Feixas, Eduard Matito
Electron correlation effects in third-order densities
Phys. Chem. Chem. Phys., 2017, 19, 4522-4529
DOI: 10.1039/C6CP07616EKeywords: Ab initio theory, Confined space, Method development, Real-space analysis
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
Eloy Ramos-Cordoba, Pedro Salvador, Eduard Matito
Separation of dynamic and nondynamic correlation
Phys. Chem. Chem. Phys., 2016, 18, 24015-24023
DOI: 10.1039/C6CP03072FKeywords: Ab initio theory, Chemical bonding, Electron delocalization, Method development
Robert Zaleśny, Ireneusz W. Bulik, Wojciech Bartkowiak, Josep M. Luis, Aggelos Avramopoulos, Manthos G. Papadopoulos, Przemysław Krawczyk
Electronic and vibrational contributions to first hyperpolarizability of donor–acceptor-substituted azobenzene
The Journal of Chemical Physics, 2010, 133, 244308-
DOI: 10.1063/1.3516209Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties
O. Loboda, R. Zalesńny, A. Avramopoulos, Josep M. Luis, Bernard Kirtman, N. Tagmatarchis, H. Reis, M.G. Papadopoulos
Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives
J. Phys. Chem. A, 2009, 113, 1159-1170
DOI: 10.1021/jp808234xKeywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties