High-level ab initio calculation of the stability of mercury–thiolate complexes Mironel EnescuAlain Manceau Regular Article 04 February 2014 Article: 1457
Optical signatures of borico dyes: a TD-DFT analysis Azzam Charaf-EddinBoris Le GuennicDenis Jacquemin Regular Article 02 February 2014 Article: 1456
Partial hydration of n-alkyl halides at the water–vapor interface: a molecular simulation study with atmospheric implications Alena HabartováAnthony ObisesanMartina Roeselová Regular Article 01 February 2014 Article: 1455
Theoretical study on the transport properties of oligothiophene–diketopyrrolopyrrole derivatives: quinoidal versus aromatic GuangYu WangYuHe KanZhongMin Su Regular Article 30 January 2014 Article: 1453
Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods Manoj K. KesharwaniJan M. L. Martin Regular Article 05 February 2014 Article: 1452
Properties of local vibrational modes: the infrared intensity Wenli ZouDieter Cremer Regular Article 01 February 2014 Article: 1451
Computing optical rotation via an N-body approach Taylor J. MachT. Daniel Crawford Regular Article 25 January 2014 Article: 1449
Efficient importance sampling in semiclassical initial value representation calculations for time correlation functions Guohua Tao Regular Article 21 January 2014 Article: 1448
Comparative bonding analysis of N2 and P2 versus tetrahedral N4 and P4 P. JerabekG. Frenking Regular Article 23 January 2014 Article: 1447
Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory Konstantinos D. VogiatzisRobin HaunschildWim Klopper Regular Article 30 January 2014 Article: 1446
Negative electron affinities from conventional electronic structure methods Kenneth D. JordanVamsee K. VooraJack Simons Regular Article 14 January 2014 Article: 1445
Structural preferences of two unnatural hybrid octapeptides with and without the crystal environment: a computational study Junjian MiaoShuhua Li Regular Article 09 January 2014 Article: 1444
The V state of ethylene: valence bond theory takes up the challenge Wei WuHuaiyu ZhangPhilippe C. Hiberty Regular Article 09 January 2014 Article: 1441
On the mutual exclusion of variationality and size consistency So HirataIreneusz Grabowski Regular Article 23 January 2014 Article: 1440
Group VB transition metal oxide clusters M4O n −/0 (M = Nb, Ta; n = 8–11): structural evolution and chemical bonding Shu-Juan LinWei-Chao GongXin Huang Regular Article 11 January 2014 Article: 1435
