Publications

Authors: Borys Ośmiałowski, Elizaveta F. Petrusevich, Katarzyna C. Nawrot, Bartłomiej K. Paszkiewicz, Marcin Nyk, Judyta Zielak, Beata Jȩdrzejewska, Josep M. Luis, Denis Jacquemin, Robert Zaleśny

Journal of Materials Chemistry C, 2021, 9, 19, 6225-6233

DOI: 10.1039/d1tc00062d

Keywords: Ab initio theory, Computational chemistry, Excited states, Nonlinear optical properties, Spectroscopy

2020

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems

Authors: Miroslav Medved', Alex Iglesias-Reguant, Heribert Reis, Robert W. Góra, Josep M. Luis, Robert Zaleśny

Physical Chemistry Chemical Physics, 2020, 22, 7, 4225-4234

DOI: 10.1039/c9cp06620a

Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy

2019

The Coulomb Hole of the Ne Atom

Authors: Mauricio Rodríguez‐Mayorga, Eloy Ramos‐Cordoba, Xabier Lopez, Miquel Solà, Jesus M. Ugalde, Eduard Matito

ChemistryOpen, 2019, 8, 4, 411-417

DOI: 10.1002/open.201800235

Keywords: Ab initio theory, Computational chemistry, Method development

Iterative Atomic Charge Partitioning of Valence Electron Density

Authors: Sergei F. Vyboishchikov, Alexander A. Voityuk

Journal of Computational Chemistry, 2019, 40, 7, 875-884

DOI: 10.1002/jcc.25771

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

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

2018

Steric/π‐Electronic Insulation of the carbo‐Benzene Ring: Dramatic Effects of tert‐Butyl versus Phenyl Crowns on Geometric, Chromophoric, Redox, and Magnetic Properties

Authors: Dymytrii Listunov, Carine Duhayon, Albert Poater, Serge Mazères, Alix Saquet, Valérie Maraval, Remi Chauvin

Chemistry – A European Journal, 2018, 24, 42, 10699-10710

DOI: 10.1002/chem.201800835

Keywords: Ab initio theory, Aromaticity, Computational chemistry, Density Functional Theory, Fullerenes

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

Pd immobilized on dendrimer decorated halloysite clay: Computational and experimental study on the effect of dendrimer generation, Pd valance and incorporation of terminal functionality on the catalytic activity

Authors: Naeimeh Bahri-Laleh, Samaheh Sadjadi, Albert Poater

Journal of Colloid and Interface Science, 2018, 531, 421-432

DOI: 10.1016/j.jcis.2018.07.039

Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry

Well-Defined Phosphine-Free Iron-Catalyzed N-Ethylation and N-Methylation of Amines with Ethanol and Methanol

Authors: Alexis Lator, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

Organic Letters, 2018, 20, 19, 5985-5990

DOI: 10.1021/acs.orglett.8b02080

Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms

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

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems

Authors: Robert Zaleśny, Miroslav Medved’, Robert W. Góra, Heribert Reis, Josep M. Luis

Physical Chemistry Chemical Physics, 2018, 20, 30, 19841-19849

DOI: 10.1039/c8cp02967a

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

2017

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

The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity

Authors: Dariusz W. Szczepanik, Marcin Andrzejak, Justyna Dominikowska, Barbara Pawełek, Tadeusz M. Krygowski, Halina Szatylowicz, Miquel Solà

Physical Chemistry Chemical Physics, 2017, 19, 42, 28970-28981

DOI: 10.1039/c7cp06114e

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

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