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Journal of Computational Chemistry|September 29, 2011
Electronic structure and low temperature thermoelectric properties of In₂₄M₈O₄₈ (M = Ge(4+), Sn(4+), Ti(4+), and Zr(4+))Yu Li Yan, Yuan Xu WangJournal of Computational Chemistry|September 29, 2011
The coupling constant polarizability and hyperpolarizabilty of 1J(NH) in N-methylacetamide, and its application for the multipole spin-spin coupling constant polarizability/reaction field approach to solvationHanna Kjaer, Stephan P A Sauer, Jacob KongstedJournal of Computational Chemistry|September 29, 2011
In silico evaluation of proposed biosynthetic pathways for the unique dithiolate ligand of the H-cluster of [FeFe]-hydrogenaseAlexios Grigoropoulos, Robert K SzilagyiJournal of Computational Chemistry|September 29, 2011
New insights in quantum chemical topology studies using numerical grid-based analysesDavid Kozlowski, Julien PilméJournal of Computational Chemistry|September 29, 2011
Using Huffman coding method to visualize and analyze DNA sequencesZhao-Hui Qi, Ling Li, Xiao-Qin QiJournal of Computational Chemistry|September 29, 2011
Interplay between halogen bond and lithium bond in MCN-LiCN-XCCH (M = H, Li, and Na; X = Cl, Br, and I) complex: the enhancement of halogen bond by a lithium bondQingzhong Li, Ran Li, Zhenbo Liu, et al.Journal of Computational Chemistry|September 29, 2011
Molecular dynamics simulations of triflic acid and triflate ion/water mixtures: a proton conducting electrolytic component in fuel cellsAnurag Prakash Sunda, Arun VenkatnathanJournal of Computational Chemistry|September 29, 2011
DynamO: a free O(N) general event-driven molecular dynamics simulatorM N Bannerman, R Sargant, L LueJournal of Computational Chemistry|September 29, 2011
Application of molecular dynamics simulations in molecular property prediction II: diffusion coefficientJunmei Wang, Tingjun HouJournal of Computational Chemistry|December 17, 2011
The Bergman cyclizations of the enediyne and its N-substituted analogs using multiconfigurational second-order perturbation theoryHua Dong, Bo-Zhen Chen, Ming-Bao Huang, et al.Pageof 593