1. Theoretical and computational chemistry in Spain

   • Mariona Sodupe
   • Enrique Sánchez Marcos

   Preface 05 February 2011 Pages: 389 - 391

2. Current trends in the computational modelling of polyoxometalates

   • Xavier López
   • Pere Miró
   • Josep M. Poblet

   Regular Article 28 September 2010 Pages: 393 - 404

   

3. 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

4. Electron delocalization and bond formation under the ELF framework

   • J. Contreras-García
   • J. M. Recio

   Regular Article 27 October 2010 Pages: 411 - 418

   

5. 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

   

6. 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

   

7. 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

   

8. Assisted intramolecular proton transfer in (uracil)₂Ca²⁺ complexes

   • Ane Eizaguirre
   • Al Mokhtar Lamsabhi
   • Manuel Yáñez

   Regular Article 09 September 2010 Pages: 457 - 464

   

9. 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

   

10. 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

    

11. 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

    

12. A density functional theory study of the manganese-phthalocyanine

    • Daniele Stradi
    • Cristina Díaz
    • Manuel Alcamí

    Regular Article 16 December 2010 Pages: 497 - 503

    

13. Analysis of the magnetic coupling in nitroxide organic biradicals

    • Carmen J. Calzado
    • Celestino Angeli
    • Rosa Caballol

    Regular Article 07 October 2010 Pages: 505 - 519

    

14. 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

    

15. 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

    

16. 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

    

17. 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

18. 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

    

19. 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

    

20. 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

    

21. 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

    

22. Molecular mechanism of chorismate mutase activity of promiscuos MbtI

    • Silvia Ferrer
    • Sergio Martí
    • Juan Bertrán

    Regular Article 15 June 2010 Pages: 601 - 607

    

23. 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

    

24. 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

    

25. 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

    

26. 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

    

27. 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

    

28. 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

    

29. 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

    

30. 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

    

31. 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

    

32. 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

    

33. Understanding the differences in photochemical properties of substituted aminopyrimidines

    • Mireia Segado
    • Maria-Angels Carvajal
    • Mar Reguero

    Regular Article 26 September 2010 Pages: 713 - 725

    

34. 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

    

35. 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

    

36. 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

    

37. 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

    

38. 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

    

39. 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

    

40. 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

    

41. 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

    

42. 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