Volume 126, Issue 3-4

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June 2010

Daudey Memorial Issue

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17 articles in this issue

Jean-Pierre Daudey, a scientific itinerary

News 24 March 2010 Pages: 99 - 108
Avoided crossings in metal (M)–gas (X) reactions (M = Hg, and X = SiH₄, GeH₄)
Octavio Augusto Novaro
María del Alba Pacheco-Blas
Juan Horacio Pacheco-Sánchez
Regular Article 29 May 2009 Pages: 109 - 116
Quasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: molecular test for trifluorides
Anna Weigand
Xiaoyan Cao
Michael Dolg
Regular Article 26 May 2009 Pages: 117 - 127
A systematic density functional and wavefunction-based study on dicarboxyl dianions ⁻O₂C–R–CO₂ ⁻ with R = C₂, C₂X₂, C₂X₄, and C₆X₄ (X = H, F)
Ralf Tonner
Matthias Lein
Peter Schwerdtfeger
Regular Article 24 June 2009 Pages: 129 - 138
Configuration interaction benchmark for Be ground state
Carlos F. Bunge
Regular Article 21 July 2009 Pages: 139 - 150
Multicentered effective group potentials: ligand-field effects in organometallic clusters and dynamical study of chemical reactivity
Christophe Raynaud
Iker del Rosal
Romuald Poteau
Regular Article 08 August 2009 Pages: 151 - 163
A fundamental connection between symmetry and spatial localization properties of basis sets
Claudio M. Zicovich-Wilson
Alessandro Erba
Regular Article 14 August 2009 Pages: 165 - 175
Modeling hole transfer in DNA. II. Molecular basis of charge transport in the DNA chain
Daniel Roca-Sanjuán
Gloria Olaso-González
Luis Serrano-Andrés
Regular Article 27 August 2009 Pages: 177 - 183
Extending the active space in multireference configuration interaction calculations of magnetic coupling constants
Carmen J. Calzado
Celestino Angeli
Jean-Paul Malrieu
Regular Article 30 September 2009 Pages: 185 - 196
A theoretical study of the hydration of Rb⁺ by Monte Carlo simulations with refined ab initio-based model potentials
María Luisa San-Román
Jorge Hernández-Cobos
Iván Ortega-Blake
Regular Article 04 October 2009 Pages: 197 - 211
Investigating sigma bonds in an electric field from the Pauling’s perspective: the behavior of Cl–X and H–X (X = C, Si) bonds
Panagiotis Papanikolaou
Padeleimon Karafiloglou
Regular Article 17 October 2009 Pages: 213 - 222
Structure and bonding of ethoxy species adsorbed on transition metal surfaces
Juan Radilla
Mercè Boronat
Francesc Illas
Regular Article 15 October 2009 Pages: 223 - 229
Possible use of DFT approaches for the determination of double exchange interactions
Corentin Boilleau
Nicolas Suaud
Jean Paul Malrieu
Regular Article 15 November 2009 Pages: 231 - 241
Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods
Fabienne Alary
Jean-Louis Heully
Michel Caffarel
Regular Article 19 December 2009 Pages: 243 - 255
Electron localizability and polarizability in tight-binding graphene nanostructures
Stefano Evangelisti
Gian Luigi Bendazzoli
Antonio Monari
Regular Article 01 December 2009 Pages: 257 - 263
Charge state of metal atoms on oxide supports: a systematic study based on simulated infrared spectroscopy and density functional theory
Antonio M. Márquez
Jesús Graciani
Javier Fdez Sanz
Regular Article 11 December 2009 Pages: 265 - 273
The lithium–thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry
Michel Caffarel
Anthony Scemama
Alejandro Ramírez-Solís
Regular Article 19 December 2009 Pages: 275 - 287

Volume 126, Issue 3-4

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