Publications

Authors: Juan Andrés, Paul W. Ayers, Roberto A. Boto, Ramon Carbó‐Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras‐García, David L. Cooper, Gernot Frenking, Carlo Gatti, Farnaz Heidar‐Zadeh, Laurent Joubert, Ángel Martín Pendás, Eduard Matito, István Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilmé, Paul L. A. Popelier, Martin Rahm, Eloy Ramos‐Cordoba, Pedro Salvador, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie‐Laure Zins

Journal of Computational Chemistry, 2019, 40, 26, 2248-2283

DOI: 10.1002/jcc.26003

Keywords: Chemical bonding, Computational chemistry, Method development

A simple COSMO-based method for calculation of hydration energies of neutral molecules

Authors: Alexander A. Voityuk, Sergei F. Vyboishchikov

Physical Chemistry Chemical Physics, 2019, 21, 34, 18706-18713

DOI: 10.1039/c9cp03010g

Keywords: Ab initio theory, Computational chemistry, Method development

Partition of optical properties into orbital contributions

Authors: Sebastian P. Sitkiewicz, Mauricio Rodríguez-Mayorga, Josep M. Luis, Eduard Matito

Physical Chemistry Chemical Physics, 2019, 21, 28, 15380-15391

DOI: 10.1039/c9cp02662b

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

Nonlinear optical response of endohedral all-metal electride cages 2e−Mg2+(M@E12)2−Ca2+(M = Ni, Pd, and Pt; E = Ge, Sn, and Pb)

Authors: Hui-Min He, Josep M. Luis, Wei-Hong Chen, Dan Yu, Ying Li, Di Wu, Wei-Ming Sun, Zhi-Ru Li

Journal of Materials Chemistry C, 2019, 7, 3, 645-653

DOI: 10.1039/c8tc05647a

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

2018

Electron-Pair Distribution in Chemical Bond Formation

Authors: M. Rodríguez-Mayorga, M. Via-Nadal, M. Solà, J. M. Ugalde, X. Lopez, E. Matito

The Journal of Physical Chemistry A, 2018, 122, 7, 1916-1923

DOI: 10.1021/acs.jpca.7b12556

Keywords: Ab initio theory, Chemical bonding, Density Functional Theory, Method development

A simple model for calculating atomic charges in molecules

Authors: Alexander A. Voityuk, Anton J. Stasyuk, Sergei F. Vyboishchikov

Physical Chemistry Chemical Physics, 2018, 20, 36, 23328-23337

DOI: 10.1039/c8cp03764g

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

2017

Role of Conformational Dynamics in the Evolution of Retro-Aldolase Activity

Authors: Adrian Romero-Rivera, Marc Garcia-Borràs, Sílvia Osuna

ACS Catalysis, 2017, 7, 12, 8524-8532

DOI: 10.1021/acscatal.7b02954

Keywords: Catalysis, Computational chemistry, Enzyme design, Method development, Sustainable catalysis

Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations

Authors: Lluís Blancafort, Alexander A. Voityuk

Physical Chemistry Chemical Physics, 2017, 19, 46, 31007-31010

DOI: 10.1039/c7cp06152h

Keywords: Computational chemistry, Electron and energy transfer, Excited states, Method development

Electron correlation effects in third-order densities

Authors: Mauricio Rodriguez-Mayorga, Eloy Ramos-Cordoba, Ferran Feixas, Eduard Matito

Physical Chemistry Chemical Physics, 2017, 19, 6, 4522-4529

DOI: 10.1039/c6cp07616e

Keywords: Ab initio theory, Confined space, Method development, Real-space analysis

Vibrational nonlinear optical properties of spatially confined weakly bound complexes

Authors: Robert Zaleśny, Marta Chołuj, Justyna Kozłowska, Wojciech Bartkowiak, Josep M. Luis

Physical Chemistry Chemical Physics, 2017, 19, 35, 24276-24283

DOI: 10.1039/c7cp04259k

Keywords: Computational chemistry, Confined space, Method development, Nonlinear optical properties

2016

Separation of dynamic and nondynamic correlation

Authors: Eloy Ramos-Cordoba, Pedro Salvador, Eduard Matito

Physical Chemistry Chemical Physics, 2016, 18, 34, 24015-24023

DOI: 10.1039/c6cp03072f

Keywords: Ab initio theory, Chemical bonding, Electron delocalization, Method development

2010

Electronic and vibrational contributions to first hyperpolarizability of donor–acceptor-substituted azobenzene

Authors: Robert Zaleśny, Ireneusz W. Bulik, Wojciech Bartkowiak, Josep M. Luis, Aggelos Avramopoulos, Manthos G. Papadopoulos, Przemysław Krawczyk

The Journal of Chemical Physics, 2010, 133, 24

DOI: 10.1063/1.3516209

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