Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential Hannah R. LeverentzJiali GaoDonald G. Truhlar Regular Article 26 January 2011 Pages: 3 - 13
The effect of local approximations on first-order properties from expectation-value coupled cluster theory Tatiana Korona Original Paper 24 December 2010 Pages: 15 - 30
Modeling quantum vibrational excitations in condensed-phase molecular systems Andrea AmadeiIsabella DaidoneMassimiliano Aschi Regular Article 13 January 2011 Pages: 31 - 43
Determination of the charge transport abilities of polymorphs [C6F5Cu]2(4,4′-bipy) with different interactions: a density functional theoretical investigation Fei YuGuochun YangZhongmin Su Regular Article 11 January 2011 Pages: 45 - 51
Electronic spectrum of F2CO: theoretical calculations of vertical excitation energies and intensities C. LavínA. M. VelascoJ. Sánchez-Marín Regular Article 13 January 2011 Pages: 53 - 61
Theoretical design study on photophysical property of the organoboron quinolate derivatives Lu-Yi ZouAi-Min RenJi-Kang Feng Regular Article 19 January 2011 Pages: 63 - 71
Hydrogen abstraction reactions of OH radicals with CF2ClCClXH (X = F, Cl) and CFCl2CClXH (X = F, Cl): a mechanistic and kinetic study Li WangYuan ZhaoJinglai Zhang Regular Article 29 January 2011 Pages: 73 - 84
Theoretical study of phenol adsorption on the (8, 0) silicon carbide nanotube Jing-xiang ZhaoBo GaoXuan-zhang Wang Regular Article 16 February 2011 Pages: 85 - 92
Reduction mechanism in class A methionine sulfoxide reductases: a theoretical chemistry investigation E. ThiriotG. MonardM. F. Ruiz-López Regular Article 18 February 2011 Pages: 93 - 103
A computational study of the radical–radical reaction of O(3P) + C2H5 with comparisons to gas-phase kinetics and crossed-beam experiments Se-Hee JungYong-Pal ParkJong-Ho Choi Regular Article 23 February 2011 Pages: 105 - 118
Theoretical insights into the catalytic mechanism of β-hexosaminidase Óscar PassosPedro Alexandrino FernandesMaria João Ramos Regular Article 26 February 2011 Pages: 119 - 129