1. Summer talks in Santiago III - the Politzer Conference

   • Alejandro Toro-Labbé
   • Jane S. Murray

   Editorial 07 June 2013 Pages: 2687 - 2687

2. Fine structure in the transition region: reaction force analyses of water-assisted proton transfers

   • Diana Yepes
   • Jane S. Murray
   • Pablo Jaque

   Original Paper 26 June 2012 Pages: 2689 - 2697

   

3. Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies … or a hype for materials scientists?

   • Michael S. Deleuze
   • Matija Huzak
   • Balázs Hajgató

   Original Paper 24 July 2012 Pages: 2699 - 2714

   

4. Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential

   • Jorge Ignacio Martínez-Araya

   Original Paper 31 July 2012 Pages: 2715 - 2722

   

5. Bis(heptalene) “submarine” metal dimer sandwich compounds (C₁₂H₁₀)₂M₂ (M = Ti, V, Cr, Mn, Fe, Co, Ni)

   • Huidong Li
   • Hao Feng
   • Henry F. Schaefer III

   Original Paper 14 August 2012 Pages: 2723 - 2737

   

6. Trends in σ-hole strengths and interactions of F₃MX molecules (M = C, Si, Ge and X = F, Cl, Br, I)

   • Ashwini Bundhun
   • Ponnadurai Ramasami
   • Peter Politzer

   Original Paper 12 September 2012 Pages: 2739 - 2746

   

7. ETS-NOCV description of σ-hole bonding

   • Karol Dyduch
   • Mariusz P. Mitoraj
   • Artur Michalak

   Original Paper Open access 30 September 2012 Pages: 2747 - 2758

   

8. Modulating weak intramolecular interactions through the formation of beryllium bonds: complexes between squaric acid and BeH₂

   • M. Merced Montero-Campillo
   • Al Mokhtar Lamsabhi
   • Manuel Yáñez

   Original Paper 09 October 2012 Pages: 2759 - 2766

   

9. The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials

   • Paul W. Ayers

   Original Paper 20 October 2012 Pages: 2767 - 2771

10. Vibrational spectra of an RDX film over an aluminum substrate from molecular dynamics simulations and density functional theory

    • Julibeth M. Martínez de la Hoz
    • Perla B. Balbuena

    Original Paper 20 October 2012 Pages: 2773 - 2778

    

11. In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity

    • Eleonora Echegaray
    • Carlos Cárdenas
    • Paul W. Ayers

    Original Paper 23 October 2012 Pages: 2779 - 2783

    

12. A molecular dynamics study on sI hydrogen hydrate

    • S. Mondal
    • S. Ghosh
    • P. K. Chattaraj

    Original Paper 24 October 2012 Pages: 2785 - 2790

    

13. Assessing modern GGA functionals for solids

    • Frédéric Labat
    • Eric Brémond
    • Carlo Adamo

    Original Paper 08 November 2012 Pages: 2791 - 2796

14. Computational design of a CNT carrier for a high affinity bispecific anti-HER2 antibody based on trastuzumab and pertuzumab Fabs

    • Karim Salazar-Salinas
    • Carlos Kubli-Garfias
    • Jorge M. Seminario

    Original Paper 10 November 2012 Pages: 2797 - 2810

    

15. An intermediate level of approximation for computing the dual descriptor

    • Jorge Ignacio Martínez-Araya

    Original Paper 16 November 2012 Pages: 2811 - 2820

    

16. Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies

    • Robert W. Molt Jr.
    • Alexandre Bazanté
    • Rodney J. Bartlett

    Original Paper 20 November 2012 Pages: 2821 - 2824

17. The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems

    • Jane S. Murray
    • Zenaida Peralta-Inga Shields
    • Felipe A. Bulat

    Original Paper 30 November 2012 Pages: 2825 - 2833

    

18. Theoretical description of the magnetic properties of μ₃-hydroxo bridged trinuclear copper(II) complexes

    • Walter Cañon-Mancisidor
    • Evgenia Spodine
    • Diego Venegas-Yazigi

    Original Paper 07 December 2012 Pages: 2835 - 2844

    

19. Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons

    • Dalvin D. Méndez-Hernández
    • Pilarisetty Tarakeshwar
    • Vladimiro Mujica

    Original Paper 09 December 2012 Pages: 2845 - 2848

    

20. On the exponential model for energy with respect to number of electrons

    • Patricio Fuentealba
    • Carlos Cárdenas

    Original Paper 18 December 2012 Pages: 2849 - 2853

    

21. Computational study on C−H^…π interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene

    • Tandabany C. Dinadayalane
    • Guvanchmyrat Paytakov
    • Jerzy Leszczynski

    Original Paper 18 December 2012 Pages: 2855 - 2864

    

22. Relating normal vibrational modes to local vibrational modes: benzene and naphthalene

    • Wenli Zou
    • Robert Kalescky
    • Dieter Cremer

    Original Paper 21 December 2012 Pages: 2865 - 2877

    

23. Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers

    • Kevin E. Riley
    • Jan Řezáč
    • Pavel Hobza

    Original Paper 08 January 2013 Pages: 2879 - 2883

    

24. Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study

    • María Luisa Cerón
    • Barbara Herrera
    • Alejandro Toro-Labbé

    Original Paper 02 February 2013 Pages: 2885 - 2891

    

25. Is hyper-hardness more chemically relevant than expected?

    • Christophe Morell
    • André Grand
    • Henry Chermette

    Original Paper 12 March 2013 Pages: 2893 - 2900

26. Description of local and global shape properties of protein helices

    • Zhanyong Guo
    • Elfi Kraka
    • Dieter Cremer

    Original Paper 27 March 2013 Pages: 2901 - 2911

    

27. Assessment of the photosensitization properties of cationic porphyrins in interaction with DNA nucleotide pairs

    • Gloria I. Cárdenas-Jirón
    • Luis Cortez

    Original Paper 14 April 2013 Pages: 2913 - 2924