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2017

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

The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

Authors: Abril C. Castro, Marcel Swart, Célia Fonseca Guerra

Physical Chemistry Chemical Physics, 2017, 19, 21, 13496-13502

DOI: 10.1039/c7cp00397h

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Spectroscopy

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

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

2014

Dynamics of the NbCl5‐Catalyzed Cycloaddition of Propylene Oxide and CO2: Assessing the Dual Role of the Nucleophilic Co‐Catalysts

Authors: Valerio D'Elia, Amylia A. Ghani, Antoine Monassier, Julien Sofack‐Kreutzer, Jeremie D. A. Pelletier, Markus Drees, Sai V. C. Vummaleti, Albert Poater, Luigi Cavallo, Mirza Cokoja, Jean‐Marie Basset, Fritz. E. Kühn

Chemistry – A European Journal, 2014, 20, 37, 11870-11882

DOI: 10.1002/chem.201400324

Keywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable catalysis

2013

Editorial (Hot Topic: Nanoreactors and Molecular Prisons)

Authors: Sílvia Osuna, Marcel Swart

Current Organic Chemistry, 2013, 17, 14, 1469-1469

DOI: 10.2174/1385272811317140002

Keywords: Computational chemistry, Confined space, Density Functional Theory

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

2009

Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3

Authors: Josep M. Luis, Heribert Reis, Manthos Papadopoulos, Bernard Kirtman

The Journal of Chemical Physics, 2009, 131, 3

DOI: 10.1063/1.3171615

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

Dihydrogen Bonding: Donor–Acceptor Bonding (AH⋅⋅⋅HX) versus the H2 Molecule (AH2X)

Authors: David Hugas, Sílvia Simon, Miquel Duran, Célia Fonseca Guerra, F. Matthias Bickelhaupt

Chemistry – A European Journal, 2009, 15, 23, 5814-5822

DOI: 10.1002/chem.200802641

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives

Authors: O. Loboda, R. Zaleśny, A. Avramopoulos, J.-M. Luis, B. Kirtman, N. Tagmatarchis, H. Reis, M. G. Papadopoulos

The Journal of Physical Chemistry A, 2009, 113, 6, 1159-1170

DOI: 10.1021/jp808234x

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

From glycerol to chlorohydrin esters using a solvent-free system. Microwave irradiation versus conventional heating

Authors: Marc Escribà, Jordi Eras, Miquel Duran, Sílvia Simon, Cristina Butchosa, Gemma Villorbina, Mercè Balcells, Ramon Canela

Tetrahedron, 2009, 65, 50, 10370-10376

DOI: 10.1016/j.tet.2009.10.048

Keywords: Ab initio theory, Computational chemistry

Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes

Authors: M. Torrent-Sucarrat, J. M. Anglada, J. M. Luis

Physical Chemistry Chemical Physics, 2009, 11, 30, 6377

DOI: 10.1039/b904736k

Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Spectroscopy

2008

Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing

Authors: Bernard Kirtman, Josep M. Luis

The Journal of Chemical Physics, 2008, 128, 11

DOI: 10.1063/1.2889950

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

How the site of ionisation influences side-chain fragmentation in histidine radical cation

Authors: Adrià Gil, Sílvia Simon, Mariona Sodupe, Juan Bertrán

Chemical Physics Letters, 2008, 451, 4-6, 276-281

DOI: 10.1016/j.cplett.2007.11.098

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

2007

Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain

Authors: Adrià Gil, Sílvia Simon, Mariona Sodupe, Juan Bertran

Theoretical Chemistry Accounts, 2007, 118, 3, 589-595

DOI: 10.1007/s00214-007-0342-2

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Reaction mechanisms

Variational calculation of static and dynamic vibrational nonlinear optical properties

Authors: Josep M. Luis, Miquel Torrent-Sucarrat, Ove Christiansen, Bernard Kirtman

The Journal of Chemical Physics, 2007, 127, 8

DOI: 10.1063/1.2770709

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

Imaginary Vibrational Modes in Polycyclic Aromatic Hydrocarbons: A Challenging Test for the Hardness Profiles

Authors: Miquel Torrent‐Sucarrat, Paul Geerlings, Josep M. Luis

ChemPhysChem, 2007, 8, 7, 1065-1070

DOI: 10.1002/cphc.200700011

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

Electron Density Topological Properties Are Useful To Assess the Difference between Hydrogen and Dihydrogen Complexes

Authors: David Hugas, Sílvia Simon, Miquel Duran

The Journal of Physical Chemistry A, 2007, 111, 20, 4506-4512

DOI: 10.1021/jp070080u

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

Influence of the Side Chain in the Structure and Fragmentation of Amino Acids Radical Cations

Authors: Adrià Gil, Sílvia Simon, Luis Rodríguez-Santiago, Juan Bertrán, Mariona Sodupe

Journal of Chemical Theory and Computation, 2007, 3, 6, 2210-2220

DOI: 10.1021/ct700055p

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

2006

Canonical Watson–Crick base pair interactions in π → π* type triplet states

Authors: M Noguera, L Blancafort, M Sodupe, J Bertran

Molecular Physics, 2006, 104, 5-7, 925-931

DOI: 10.1080/00268970500418349

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

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