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Results: 60

Robert Zaleśny, Miroslav Medveď, Robert W. Góra, Heribert Reis, Josep M. Luis
Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems
Phys. Chem. Chem. Phys., 2018, 20, 19841-19849
DOI: 10.1039/c8cp02967a
Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Alexander A. Voityuk, Anton J. Stasyuk, Sergei F. Vyboishchikov
A simple model for calculating atomic charges in molecules
Phys. Chem. Chem. Phys., 2018, 20, 23328-23337
DOI: 10.1039/c8cp03764g
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

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/C7CP03349D
Keywords: Ab initio theory, Computational chemistry, Confined space, Electron delocalization, Method development

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/C7CP06114E
Keywords: Ab initio theory, Aromaticity, Chemical bonding, Computational chemistry, Electron delocalization

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/C6CP07616E
Keywords: 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 rapid comm., 2017, 96, 050501(R)
DOI: 10.1103/PhysRevA.96.050501
Keywords: 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-2016-0203
Keywords: 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/C6CP03072F
Keywords: Ab initio theory, Chemical bonding, Electron delocalization, Method development

Pedro Salvador, Eloy Ramos-Cordoba
Communication: An approximation to Bader’s topological atom
The Journal of Chemical Physics , 2013, 139, 071103-
DOI: 10.1063/1.4818751
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Real-space analysis

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: 10.1063/1.3516209
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

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