- sec.iqcc@udg.edu
- +34 972 41 83 57
Publications
Results: 64
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
Pedro Salvador, Eloy Ramos-Cordoba
Communication: An approximation to Bader’s topological atom
The Journal of Chemical Physics , 2013, 139, 071103-
DOI: 10.1063/1.4818751Keywords: 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: 10.1063/1.3516209Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties
David Hugas, Sílvia Simon, Miquel Duran, Célia FonsecakGuerra, F.Matthias Bickelhaupt
Dihydrogen Bonding: Donor-Acceptor Bonding (AH⋅⋅⋅HX) versus the H2 Molecule (AH2 X)
Chem. Eur. J., 2009, 15, 5814-5822
DOI: 10.1002/chem.200802641Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory
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
Miquel Torrent-Sucarrat, J.M. Anglada, Josep M. Luis
Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes
Phys. Chem. Chem. Phys., 2009, 11, 6377-
DOI: 10.1039/b904736kKeywords: Ab initio theory, Computational chemistry, Density Functional Theory, Spectroscopy
Marc Escribà, Jordi Eras, Miquel Duran, Sílvia Simon, Cristina Butchosa, Gemma Villorbina, Mercè Balcells, Ramon Canela
From glycerol to chlorohydrin esters using a solvent-free system. Microwave irradiation versus conventional heating
Tetrahedron, 2009, 65, 10370-10376
DOI: 10.1016/j.tet.2009.10.048Keywords: Ab initio theory, Computational chemistry