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Journal of Computational Chemistry|September 29, 2011
Theoretical insights on the electron doping and Curie temperature in La-doped Sr2CrWO6Jing Wang, Jian Meng, Zhijian WuJournal of Computational Chemistry|September 29, 2011
The effect of structure and phase transformation on the mechanical properties of Re₂N and the stability of Mn₂NXiang Po Du, Veng Cheong Lo, Yuan Xu WangJournal of Computational Chemistry|September 29, 2011
Linear-scaling soft-core scheme for alchemical free energy calculationsFloris P Buelens, Helmut GrubmüllerJournal of Computational Chemistry|July 1, 2011
Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculationJuan Du, Huijun Sun, Lili Xi, et al.Journal of Computational Chemistry|July 8, 2011
Is the spin-orbit coupling important in the prediction of the 51V hyperfine coupling constants of V(IV) O2+ species? ORCA versus Gaussian performance and biological applicationsGiovanni Micera, Eugenio GarribbaJournal of Computational Chemistry|July 8, 2011
Surveying implicit solvent models for estimating small molecule absolute hydration free energiesJennifer L Knight, Charles L BrooksJournal of Computational Chemistry|July 8, 2011
GPU-accelerated atom and dynamic bond visualization using hyperballs: a unified algorithm for balls, sticks, and hyperboloidsMatthieu Chavent, Antoine Vanel, Alex Tek, et al.Journal of Computational Chemistry|October 15, 2011
Similarity recognition of molecular structures by optimal atomic matching and rotational superpositionBenjamin Helmich, Marek SierkaJournal of Computational Chemistry|October 15, 2011
Empirical formulation and parameterization of cation-π interactions for protein modelingQi-Shi Du, Si-Yu Long, Jian-Zong Meng, et al.Journal of Computational Chemistry|August 9, 2011
Geometric measures of large biomolecules: surface, volume, and pocketsPaul Mach, Patrice KoehlPageof 598