The nature of the SO bond of chlorinated sulfur–oxygen compounds Beth A. LindquistThom H. Dunning Jr. Regular Article Open access 08 January 2014 Article: 1443
QM/MM study on the catalytic mechanism of cyclohexane-1,2-dione hydrolase (CDH) Wenyou ZhuYongjun Liu Regular Article 27 December 2013 Article: 1442
Assessment of the global and range-separated hybrids for computing the dynamic second-order hyperpolarizability of solution-phase organic molecules Shih-I Lu Regular Article 20 December 2013 Article: 1439
What makes differences between intra- and inter-molecular charge transfer excitations in conjugated long-chained polyene? EOM-CCSD and LC-BOP study Jong-Won SongKimihiko Hirao Regular Article 20 December 2013 Article: 1438
Theoretical study on the adsorption mechanism of iodine molecule on platinum surface in dye-sensitized solar cells Qun LiuQuan-Song LiZe-Sheng Li Regular Article 17 December 2013 Article: 1437
Accurate first principles calculations on chlorine fluoride ClF and its ions ClF± Athanassios A. VassilakisApostolos KalemosAristides Mavridis Regular Article 07 January 2014 Article: 1436
Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements David H. BrossKirk A. Peterson Regular Article 17 December 2013 Article: 1434
A theoretical study of possible point defects incorporated into α-alumina deposited by chemical vapor deposition C. ÅrhammarF. SilvearvR. Ahuja Regular Article 27 December 2013 Article: 1433
Effect of CVD diamond growth by doping with nitrogen Z. YimingF. LarssonK. Larsson Regular Article Open access 15 December 2013 Article: 1432
Stacking of the mutagenic DNA base analog 5-bromouracil Leo F. HolroydTanja van Mourik Regular Article 14 December 2013 Article: 1431
Exploring CO dissociation on Fe nanoparticles by density functional theory-based methods: Fe13 as a case study Abdesslem JedidiWesley NorelusManef Abderrabba Regular Article 07 December 2013 Article: 1430
Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction Lawrence B. HardingStephen J. KlippensteinRon Shepard Regular Article 08 December 2013 Article: 1429
Bonding in PF2Cl, PF3Cl, and PF4Cl: insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model Jeff LeidingDavid E. WoonThom H. Dunning Jr. Regular Article 31 December 2013 Article: 1428
Accurate quadruple-ζ basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost Bun ChanLeo Radom Regular Article 10 December 2013 Article: 1426
Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2 Jeffery S. BoschenDaniel TheisTheresa L. Windus Regular Article 07 December 2013 Article: 1425