Volume 128, Issue 4-6

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March 2011

Theoretical and Computational Chemistry in Spain

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42 articles in this issue

Theoretical and computational chemistry in Spain
Mariona Sodupe
Enrique Sánchez Marcos
Preface 05 February 2011 Pages: 389 - 391
Current trends in the computational modelling of polyoxometalates
Xavier López
Pere Miró
Josep M. Poblet
Regular Article 28 September 2010 Pages: 393 - 404
A study of the relationships between unpaired electron density, spin-density and cumulant matrices
Luis Lain
Alicia Torre
Roberto C. Bochicchio
Regular Article 17 August 2010 Pages: 405 - 410
Electron delocalization and bond formation under the ELF framework
J. Contreras-García
J. M. Recio
Regular Article 27 October 2010 Pages: 411 - 418
Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character
Ferran Feixas
Eduard Matito
Miquel Solà
Regular Article 16 September 2010 Pages: 419 - 431
Generalized electron number distribution functions: real space versus orbital space descriptions
E. Francisco
A. Martín Pendás
Miguel A. Blanco
Regular Article 19 September 2010 Pages: 433 - 444
Causes of energy destabilization in carbon nanotubes with topological defects
Francisco J. Martín-Martínez
Santiago Melchor
José A. Dobado
Regular Article 01 August 2010 Pages: 445 - 456
Assisted intramolecular proton transfer in (uracil)₂Ca²⁺ complexes
Ane Eizaguirre
Al Mokhtar Lamsabhi
Manuel Yáñez
Regular Article 09 September 2010 Pages: 457 - 464
Quantum chemical calculations of stability constants: study of ligand effects on the relative stability of Pd(II)–peptide complexes
Elkin Tílvez
Natalia Díaz
Ramón López
Regular Article 05 December 2010 Pages: 465 - 475
Computational evaluation of pK_a for oxygenated side chain containing amino acids interacting with Aluminum
J. I. Mujika
J. M. Ugalde
X. Lopez
Regular Article 14 September 2010 Pages: 477 - 484
Molecular structure of cyanidin metal complexes: Al(III) versus Mg(II)
Laura Estévez
Nicolás Otero
Ricardo A. Mosquera
Regular Article 30 September 2010 Pages: 485 - 495
A density functional theory study of the manganese-phthalocyanine
Daniele Stradi
Cristina Díaz
Manuel Alcamí
Regular Article 16 December 2010 Pages: 497 - 503
Analysis of the magnetic coupling in nitroxide organic biradicals
Carmen J. Calzado
Celestino Angeli
Rosa Caballol
Regular Article 07 October 2010 Pages: 505 - 519
Functionalized pentacenes: a combined theoretical, Raman and UV–Vis spectroscopic study
Juan Aragó
Pedro M. Viruela
John E. Anthony
Regular Article 28 September 2010 Pages: 521 - 530
Study of the interaction between aniline and CH₃CN, CH₃Cl and CH₃F
Enrique M. Cabaleiro-Lago
Jesús Rodríguez-Otero
Ángeles Peña-Gallego
Regular Article 01 August 2010 Pages: 531 - 539
Theoretical evaluation of the nature and strength of the F···F intermolecular interactions present in fluorinated hydrocarbons
Reyes Malavé Osuna
Victor Hernández
Juan J. Novoa
Regular Article 08 October 2010 Pages: 541 - 553
Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction-induced electric properties in hydrogen-bonded complexes: a model study
Angelika Baranowska
Berta Fernández
Andrzej J. Sadlej
Regular Article Open access 24 September 2010 Pages: 555 - 561
An ab initio study of the proton transfer and tautomerization processes in hydroxycarbene
Ibon Alkorta
José Elguero
Regular Article 19 August 2010 Pages: 563 - 567
A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene
Juan Manuel Ramírez-Anguita
Ricard Gelabert
José M. Lluch
Regular Article 20 August 2010 Pages: 569 - 577
The reaction between HO and (H₂O)_n (n = 1, 3) clusters: reaction mechanisms and tunneling effects
Javier Gonzalez
Marc Caballero
Josep M. Anglada
Regular Article 30 September 2010 Pages: 579 - 592
A molecular mechanism for direct generation of nitric oxide, peroxynitrite and superoxide in the reaction of nitroglycerin with a cysteil-cysteine derivative
Juan Soto
Francisco J. Avila
Juan F. Arenas
Regular Article 05 September 2010 Pages: 593 - 599
Molecular mechanism of chorismate mutase activity of promiscuos MbtI
Silvia Ferrer
Sergio Martí
Juan Bertrán
Regular Article 15 June 2010 Pages: 601 - 607
Theoretical study of the C–F bond activation in methyl fluoride by alkaline-earth metal monocations
Adrián Varela-Álvarez
José Ángel Sordo
Víctor M. Rayón
Regular Article 08 December 2010 Pages: 609 - 618
On the mechanism of the N-glycosydic bond hydrolysis of 2′-deoxyguanosine: insights from first principles calculations
R. Rios-Font
J. Bertran
L. Rodríguez-Santiago
Regular Article 30 September 2010 Pages: 619 - 626
Comparative study of the hydrolysis of a third- and a first-generation platinum anticancer complexes
Andrea Melchior
Enrique Sánchez Marcos
José M. Martínez
Regular Article 02 October 2010 Pages: 627 - 638
The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling
Maria Besora
Ataualpa A. C. Braga
Agustí Lledós
Regular Article 29 September 2010 Pages: 639 - 646
Performance of density functional theory on homogeneous gold catalysis
Olalla Nieto Faza
Roi Álvarez Rodríguez
Carlos Silva López
Regular Article 12 November 2010 Pages: 647 - 661
A density functional theory study of the ‘mythic’ Lindlar hydrogenation catalyst
M. García-Mota
J. Gómez-Díaz
N. López
Regular Article 07 September 2010 Pages: 663 - 673
Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation
Alberto Roldán
Josep M. Ricart
Francesc Illas
Regular Article 04 September 2010 Pages: 675 - 681
DFT and kinetics study of O/O₂ mixtures reacting over a graphite (0001) basal surface
Víctor Morón
Pablo Gamallo
Ramón Sayós
Regular Article 28 August 2010 Pages: 683 - 694
Influence of the sodium and calcium non-framework cations on the adsorption of hexane isomers in zeolite BEA
Elena García-Pérez
Patrick S. Barcia
Sofía Calero
Regular Article 10 June 2010 Pages: 695 - 703
On the photoproduction of DNA/RNA cyclobutane pyrimidine dimers
Israel González-Ramírez
Daniel Roca-Sanjuán
Luis Serrano-Andrés
Regular Article 23 November 2010 Pages: 705 - 711
Understanding the differences in photochemical properties of substituted aminopyrimidines
Mireia Segado
Maria-Angels Carvajal
Mar Reguero
Regular Article 26 September 2010 Pages: 713 - 725
On the anomaly of the quasiclassical product distributions of the \(\hbox{OH} +\hbox{CO} \rightarrow\hbox{H} +\hbox{CO}_2\) reaction
E. Garcia
A. Saracibar
A. Laganà
Regular Article 12 August 2010 Pages: 727 - 734
Probing vibrational wave packets in molecular excited states
Alberto González-Castrillo
Jhon Fredy Pérez-Torres
Fernando Martín
Regular Article 21 November 2010 Pages: 735 - 742
Kinetics and dynamics study of the H + CCl₄ → HCl(v′, j′) + CCl₃ reaction
J. Espinosa-García
C. Rangel
J. C. Corchado
Regular Article 22 June 2010 Pages: 743 - 755
A 3D-analysis of the Cl⁻–benzene dimer solvation by Ar atoms
F. Huarte-Larrañaga
A. Aguilar
M. Albertí
Regular Article 28 August 2010 Pages: 757 - 767
Vibrational dynamics of polyatomic molecules in solution: assignment, time evolution and mixing of instantaneous normal modes
Adrián Kalstein
Sebastián Fernández-Alberti
Alberto Requena
Regular Article 13 October 2010 Pages: 769 - 782
Theoretical study of the role of solvent Stark effect in electron transitions
M. Elena Martín
M. Luz Sánchez
Manuel A. Aguilar
Regular Article 30 October 2010 Pages: 783 - 793
Diffusion in macromolecular crowded media: Monte Carlo simulation of obstructed diffusion vs. FRAP experiments
Eudald Vilaseca
Isabel Pastor
Francesc Mas
Regular Article 03 November 2010 Pages: 795 - 805
Predicting binding energies of CDK6 inhibitors in the hit-to-lead process
Laura Delgado-Soler
Javier Ariñez-Soriano
Jaime Rubio-Martinez
Regular Article 08 December 2010 Pages: 807 - 823
An efficient implementation of a QM–MM method in SIESTA
Carlos F. Sanz-Navarro
Rogeli Grima
Pablo Ordejón
Regular Article 21 September 2010 Pages: 825 - 833

Volume 128, Issue 4-6

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