On the definition of molecular dynamic magnetizability Paolo Lazzeretti Regular Article 05 February 2015 Article: 21
Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers Nicolás Ramos-BerdullasAna M. GrañaMarcos Mandado Regular Article 03 February 2015 Article: 20
A density functional theory study of the water–gas shift reaction promoted by Pt-based catalysts Xin LianWenlong GuoRenlong Liu Regular Article 03 February 2015 Article: 19
Triplet–singlet gap in structurally flexible organic diradicals Daniel Reta MañeruIbério de P. R. MoreiraFrancesc Illas Regular Article 31 January 2015 Article: 18
Solvation effects on electronic polarization and reactivity indices at the air–water interface: insights from a theoretical study of cyanophenols Marilia T. C. Martins-CostaManuel F. Ruiz-Lopez Regular Article 31 January 2015 Article: 17
The rich and complex potential energy surface of the ethanol dimer Alba Vargas-CaamalFiliberto Ortiz-ChiJosé Luis Cabellos Regular Article 30 January 2015 Article: 16
Cubane oxides inside middle-size fullerenes: the next endohedrals to be detected? Núria AlegretLaura AbellaJosep M. Poblet Regular Article 25 January 2015 Article: 15
Preface to the special collection in honor of Gregory S. Ezra Srihari KeshavamurthyStephen Wiggins Preface 24 January 2015 Article: 14
Computational investigation on the endohedral borofullerenes M@B40 (M = Sc, Y, La) Peng JinQinghua HouZhongfang Chen Regular Article 24 January 2015 Article: 13
Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study Juan Pablo MartínezSílvia OsunaAlexander Voityuk Regular Article 21 January 2015 Article: 12
Quantum mechanical and molecular mechanics approach with a multilayered-quantum representation study of solvent effects and potentials of mean force for the CH3CH2Cl + ClO− SN2 reaction in aqueous solution Jingxue ZhangYulong XuDunyou Wang Regular Article 21 January 2015 Article: 11
Carbide clusterfullerenes with odd number of carbon atoms: molecular and electronic structures of Sc4C@C80, Sc4C@C82, and Sc4C3@C80 Q. DengK. JunghansA. A. Popov Regular Article 21 January 2015 Article: 10
Toward (car)borane-based molecular magnets Josep M. OlivaDiego R. AlcobaJosef Michl Regular Article 18 January 2015 Article: 9
Is NICS a reliable aromaticity index for transition metal clusters? Cina Foroutan-Nejad Regular Article 17 January 2015 Article: 8
Theoretical analysis of vibrational modes in uranyl aquo chloro complexes F. Izquierdo-RuizJ. M. MenéndezJ. M. Recio Regular Article 15 January 2015 Article: 7
QCT dynamics study of the reaction of hydroxyl radical and methane using a new ab initio fitted full-dimensional analytical potential energy surface Joaquin Espinosa-GarciaJose C. Corchado Regular Article 13 January 2015 Article: 6
Assessment of density functionals and force field methods on anion–π interaction in heterocyclic calix complexes Kedong WangJian LvJunjian Miao Regular Article 13 January 2015 Article: 5
Theoretical investigation on SnCl4-catalyzed tandem dimerization/oxy-2-azonia-Cope rearrangements between β,γ-unsaturated ketones and imines Liang ZhangJing-Mei WangZhi-Ming Li Regular Article 11 January 2015 Article: 4
Theoretical study on the sequential reduction and oxidation mechanism for tetrabromobisphenol A degradation under photocatalytic UV/Fenton conditions Xiao HuangLiang PengFeng Long Gu Regular Article 11 January 2015 Article: 3
Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization Maria M. ReifChris Oostenbrink Regular Article Open access 10 January 2015 Article: 2
