An integrating strategy of AMBER force field parameters for the photoinduced copper nucleases Tuo XueShanshan CuiGuangju Chen Regular Article 10 December 2014 Article: 1603
Non-parametrized functionals with empirical dispersion corrections: A happy match? Diane BousquetEric BrémondCarlo Adamo Regular Article 05 December 2014 Article: 1602
Theoretical and kinetic study of reaction C2H + C3H6 on the C5H7 potential energy surface Chun-Ming GongHong-Bo NingXiang-Yuan Li Regular Article 21 November 2014 Article: 1599
Confined two-electron systems: excited singlet and triplet S states H. E. Montgomery Jr.Vladimir I. Pupyshev Regular Article 21 November 2014 Article: 1598
Computational investigation on the catalytic activity of Rh6 and Rh4Ru2 clusters towards methanol activation Kamalika GhatakTurbasu SenguptaSourav Pal Regular Article 05 December 2014 Article: 1597
Utilization of electron‐deficient thiadiazole derivatives as π-spacer for the red shifting of absorption maxima of diarylamine-fluorene based dyes Salah Ud-Din KhanAsif MahmoodSajjad Haider Regular Article 12 November 2014 Article: 1596
Can 2-pyrone derivative act as an effective π-linker for dye-sensitized solar cells: a theoretical study? Hao DongZhonghua ZanXin Zhou Regular Article 02 December 2014 Article: 1595
A new isotherm for multilayer gas adsorption on heterogeneous solid surfaces Hadis BashiriSamaneh Orouji Regular Article 28 November 2014 Article: 1594
A theoretical study of standard heat of formation of systems involving in the zinc reduction of silicon tetrachloride Ahmed DkhissiMarie Françoise ReyniersGuy B. Marin Regular Article 21 November 2014 Article: 1593
Semiclassical quantization of atomic systems through their normal form: the hydrogen atom Charles JafféJesús PalaciánT. Uzer Regular Article 21 November 2014 Article: 1592
Acid-catalyzed transesterification and esterification in methanol: a theoretical cluster-continuum investigation of the mechanisms and free energy barriers Poliana L. SilvaCarlos M. SilvaJosefredo R. Pliego Jr. Regular Article 15 November 2014 Article: 1591
AMOEBA force field parameterization of the azabenzenes David SemrouniChristopher J. CramerLaura Gagliardi Regular Article 11 November 2014 Article: 1590
On the performance of range-separated hybrid in computations of dynamic quadratic polarizability of solution-phase organic molecules: a comparison to MP2(Full) calculation Shih-I Lu Regular Article 04 November 2014 Article: 1589
Is the structure of hydroxide dihydrate OH−(H2O)2? An ab initio path integral molecular dynamics study Yudai OgataYukio KawashimaMasanori Tachikawa Regular Article 04 November 2014 Article: 1587
Thom H. Dunning, Jr.: Contributions to chemical theory and computing Angela K. WilsonKirk A. PetersonDavid E. Woon Introduction 27 December 2014 Article: 1