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Journal of Computational Chemistry|October 7, 2016
Distinguishing and quantifying the torquoselectivity in competitive ring-opening reactions using the stress tensor and QTAIMHuan Guo, Alejandro Morales-Bayuelo, Tianlv Xu, et al.Journal of Computational Chemistry|November 1, 2016
Benchmarking of density functionals for a soft but accurate prediction and assignment of (1) H and (13)C NMR chemical shifts in organic and biological moleculesEnrico BenassiJournal of Computational Chemistry|November 3, 2016
PB-AM: An open-source, fully analytical linear poisson-boltzmann solverLisa E Felberg, David H Brookes, Eng-Hui Yap, et al.Journal of Computational Chemistry|October 9, 2016
Rapid QM/MM approach for biomolecular systems under periodic boundary conditions: Combination of the density-functional tight-binding theory and particle mesh Ewald methodHiroaki Nishizawa, Hisashi OkumuraJournal of Computational Chemistry|October 21, 2016
Exploring the structure and stability of cholesterol dimer formation in multicomponent lipid bilayersAsanga Bandara, Afra Panahi, George A Pantelopulos, et al.Journal of Computational Chemistry|November 22, 2016
Adaptive partitioning by local density-peaks: An efficient density-based clustering algorithm for analyzing molecular dynamics trajectoriesSong Liu, Lizhe Zhu, Fu Kit Sheong, et al.Journal of Computational Chemistry|November 27, 2016
Applying strong external electric field to thiophene-based oligomers: A promising approach to upgrade semiconducting performanceXiaoling Zhan, Hu Shi, Hongguang Liu, et al.Journal of Computational Chemistry|December 8, 2016
The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2)Dmytro Bykov, Thomas KjaergaardJournal of Computational Chemistry|December 8, 2016
Implementation of the Bethe-Salpeter equation in the TURBOMOLE programKatharina Krause, Wim KlopperJournal of Computational Chemistry|December 24, 2016
Computing conformational free energy differences in explicit solvent: An efficient thermodynamic cycle using an auxiliary potential and a free energy functional constructed from the end pointsRobert C Harris, Nanjie Deng, Ronald M Levy, et al.Pageof 593