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2017

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

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

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

2009

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

2008

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

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

2005

Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study

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

Journal of Molecular Structure: THEOCHEM, 2005, 727, 1-3, 191-197

DOI: 10.1016/j.theochem.2005.02.053

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

MH⋅sHX Dihydrogen Bond with M≡Li, Na and X≡F, Cl, Br: A CP-Corrected PES Calculation and an AIM Analysis

Authors: David Hugas, Sílvia Simon, Miquel Duran

Structural Chemistry, 2005, 16, 3, 257-263

DOI: 10.1007/s11224-005-4456-7

Keywords: Ab initio theory, Chemical bonding, Computational chemistry

2004

Counterpoise-corrected potential energy surfaces for dihydrogen bonded systems

Authors: David Hugas, Sı́lvia Simon, Miquel Duran

Chemical Physics Letters, 2004, 386, 4-6, 373-376

DOI: 10.1016/j.cplett.2004.01.083

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

Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis

Authors: Sílvia Simon, Mariona Sodupe, Joan Bertran

Theoretical Chemistry Accounts, 2004, 111, 2-6, 217-222

DOI: 10.1007/s00214-003-0523-6

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

1999

Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree−Fock, Møller−Plesset, and Density Functional Theory Levels

Authors: Sílvia Simon, Miquel Duran, J. J. Dannenberg

The Journal of Physical Chemistry A, 1999, 103, 11, 1640-1643

DOI: 10.1021/jp9842188

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

1998

Floating basis functions in ab initio MO calculations: performance of the DIIS method and computation of vibrational contributions to electric properties

Authors: Sı́lvia Simon, Miquel Duran

Journal of Molecular Structure: THEOCHEM, 1998, 455, 2-3, 165-173

DOI: 10.1016/s0166-1280(98)00114-6

Keywords: Ab initio theory, Chemical bonding

1997

A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules

Authors: Josep M. Luis, Miquel Duran, José L. Andrés

The Journal of Chemical Physics, 1997, 107, 5, 1501-1512

DOI: 10.1063/1.474503

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

Electrostatic Interactions Based upon Floating Basis ab Initio Calculations. The Water Pentamer

Authors: J. J. Dannenberg, Sílvia Simon, Miquel Duran

The Journal of Physical Chemistry A, 1997, 101, 8, 1549-1554

DOI: 10.1021/jp962434f

Keywords: Ab initio theory, Chemical bonding

1996

How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

Authors: Sílvia Simon, Miquel Duran, J. J. Dannenberg

The Journal of Chemical Physics, 1996, 105, 24, 11024-11031

DOI: 10.1063/1.472902

Keywords: Ab initio theory, Chemical bonding, Method development

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