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Publications
Results: 146
Miquel Torrent-Sucarrat, Sara Navarro, Enrique Marcos, Josep M. Anglada, Josep M. Luis
Design of Hückel–Möbius Topological Switches with High Nonlinear Optical Properties
J. Phys. Chem. C, 2017, 121, 19348–19357
DOI: 10.1021/acs.jpcc.7b05900Keywords: Aromaticity, Computational chemistry, Density Functional Theory, Nonlinear optical properties
Abril Castro, Marcel Swart, Célia Fonseca Guerra
Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A–T and A–U Base Pairs
Phys. Chem. Chem. Phys., 2017, 19, 13496-13502
DOI: 10.1039/C7CP00397HKeywords: Chemical bonding, Computational chemistry, Spectroscopy, Density Functional Theory
Sílvia Osuna, Marcel Swart
Editorial (Hot Topic: Nanoreactors and Molecular Prisons)
COC, 2013, 17, 1469-1469
DOI: 10.2174/1385272811317140002Keywords: Computational chemistry, Confined space, Density Functional Theory
Miquel Solà
Forty years of Clar’s aromatic π-sextet rule
Front. Chem., 2013, 1, ASAP-
DOI: 10.3389/fchem.2013.00022Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization
Ferran Feixas, Eduard Matito, Miquel Solà, Jordi Poater
Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel’s 4n + 2 rule
Phys. Chem. Chem. Phys., 2010, 12, 7126-
DOI: 10.1039/B924972AKeywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization
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
Sílvia Osuna, Kendall N. Houk
Cycloaddition Reactions of Butadiene and 1,3-Dipoles to Curved Arenes, Fullerenes, and Nanotubes: Theoretical Evaluation of the Role of Distortion Energies on Activation Barriers
Chem. Eur. J., 2009, 15, 13219-13231
DOI: 10.1002/chem.200901761Keywords: Cycloaddition, Density Functional Theory, Fullerenes
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