1. XXXVII Congreso de Químicos Teóricos de Expresión Latina, Quitel 2011

   • Gabriel Merino
   • Alberto Vela
   • Alejandro Toro-Labbe

   Editorial 06 April 2013 Pages: 1943 - 1943

2. Theoretical study of the pH-dependent antioxidant properties of vitamin C

   • Jon I. Mujika
   • Jon M. Matxain

   Original Paper 08 June 2012 Pages: 1945 - 1952

   

3. Heavy periodane

   • Jon M. Azpiroz
   • Diego Moreno
   • Gabriel Merino

   Original Paper 19 August 2012 Pages: 1953 - 1958

   

4. Dissociation quenching using exceptional points

   • R. Lefebvre
   • O. Atabek

   Original Paper 28 August 2012 Pages: 1959 - 1965

   

5. Computational study of Be₂ using Piris natural orbital functionals

   • Jon M. Matxain
   • Fernando Ruipérez
   • Mario Piris

   Original Paper 01 September 2012 Pages: 1967 - 1972

   

6. Theoretical study on electronic spectra and interaction in [Au₃]-L-[Au₃] (L = C₆F₆,Ag⁺) complexes

   • Fernando Mendizabal
   • Richard Salazar

   Original Paper 02 September 2012 Pages: 1973 - 1979

   

7. Role of gold in a complex cascade reaction involving two electrocyclization steps

   • Jason G. Harrison
   • Dean J. Tantillo

   Original Paper 02 September 2012 Pages: 1981 - 1984

   

8. Effect of stepwise microhydration on the methylammonium···phenol and ammonium···phenol interaction

   • Ana A. Rodríguez-Sanz
   • J. Carrazana-García
   • Jesús Rodríguez-Otero

   Original Paper 08 September 2012 Pages: 1985 - 1994

   

9. Structural, mechanical and electronic properties of nano-fibriform silica and its organic functionalization by dimethyl silane: a SCC-DFTB approach

   • Maurício Chagas da Silva
   • Egon Campos dos Santos
   • Hélio Anderson Duarte

   Original Paper 18 September 2012 Pages: 1995 - 2005

   

10. Three–dimensional effective mass Schrödinger equation: harmonic and Morse-type potential solutions

    • G. Ovando
    • J. Morales
    • J. L. López-Bonilla

    Original Paper 07 October 2012 Pages: 2007 - 2014

    

11. Comparative theoretical study of the UV/Vis absorption spectra of styrylpyridine compounds using TD-DFT calculations

    • Maria Eugenia Castro
    • M. Judith Percino
    • Francisco J. Melendez

    Original Paper 11 October 2012 Pages: 2015 - 2026

    

12. Transition energy and potential energy curves for ionized inner-shell states of CO, O₂ and N₂ calculated by several inner-shell multiconfigurational approaches

    • Carlos E. V. de Moura
    • Ricardo R. Oliveira
    • Alexandre B. Rocha

    Original Paper 16 October 2012 Pages: 2027 - 2033

    

13. Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis

    • Darío J. R. Duarte
    • Gladis L. Sosa
    • Nélida M. Peruchena

    Original Paper 18 October 2012 Pages: 2035 - 2041

    

14. Ab-initio study of anisotropic and chemical surface modifications of β-SiC nanowires

    • Alejandro Trejo
    • José Luis Cuevas
    • Miguel Cruz-Irisson

    Original Paper 20 October 2012 Pages: 2043 - 2048

    

15. DFT and MP2 study of the interaction between corannulene and alkali cations

    • Marcos Rellán-Piñeiro
    • Jesús Rodríguez-Otero
    • Daniela Josa

    Original Paper 21 October 2012 Pages: 2049 - 2055

    

16. Topological analysis of tetraphosphorus oxides (P₄O_6+n (n = 0–4))

    • Nancy Y. Acelas
    • Diana López
    • Elizabeth Flórez

    Original Paper 23 October 2012 Pages: 2057 - 2067

    

17. CO₂ adsorption on polar surfaces of ZnO

    • Sergio A. S. Farias
    • E. Longo
    • João B. L. Martins

    Original Paper 24 October 2012 Pages: 2069 - 2078

    

18. Assessing the quantum mechanical level of theory for prediction of linear and nonlinear optical properties of push-pull organic molecules

    • Diego Paschoal
    • Hélio F. Dos Santos

    Original Paper 13 November 2012 Pages: 2079 - 2090

    

19. Simulation of laser radiation effects on low dimensionality structures

    • Iliana María Ramírez
    • Jorge Iván Usma
    • Francisco Eugenio López

    Original Paper 15 November 2012 Pages: 2091 - 2095

    

20. Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?

    • Emilio L. Angelina
    • Darío J. R. Duarte
    • Nélida M. Peruchena

    Original Paper 28 November 2012 Pages: 2097 - 2106

    

21. Ethylene dimerization catalyzed by mixed phosphine–iminophosphorane nickel(II) complexes: a DFT investigation

    • Vincent Tognetti
    • Antoine Buchard
    • Carlo Adamo

    Original Paper 28 November 2012 Pages: 2107 - 2118

    

22. Structural elucidation of supramolecular alpha-cyclodextrin dimer/aliphatic monofunctional molecules complexes

    • L. Barrientos
    • E. Lang
    • N. Yutronic

    Original Paper 30 November 2012 Pages: 2119 - 2126

    

23. Investigation of the antioxidant properties of hyperjovinol A through its Cu(II) coordination ability

    • Liliana Mammino

    Original Paper 05 December 2012 Pages: 2127 - 2142

    

24. Stability and electronic properties of 3D covalent organic frameworks

    • Binit Lukose
    • Agnieszka Kuc
    • Thomas Heine

    Original Paper 05 December 2012 Pages: 2143 - 2148

    

25. Conformational analysis of lignin models: a chemometric approach

    • Eduardo W. Castilho-Almeida
    • Wagner B. De Almeida
    • Hélio F. Dos Santos

    Original Paper 11 December 2012 Pages: 2149 - 2163

    

26. Why is quercetin a better antioxidant than taxifolin? Theoretical study of mechanisms involving activated forms

    • Edison Osorio
    • Edwin G. Pérez
    • William Tiznado

    Original Paper 03 January 2013 Pages: 2165 - 2172

    

27. Structural characterization of the (MeSH)₄ potential energy surface

    • Sara Gómez
    • Doris Guerra
    • Albeiro Restrepo

    Original Paper 12 February 2013 Pages: 2173 - 2181