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Journal of Computational Chemistry|December 7, 2005
A theoretical study of thermal [1,3]-sigmatropic rearrangements of 3-trimethylsilyl-1-pyrazoline: concerted vs. stepwise mechanismsChultack Lim, Hee Soon Lee, Young-Woo Kwak, et al.Journal of Computational Chemistry|September 13, 2018
Spin State Energetics of VGeVan Tan Tran, Quoc Tri TranJournal of Computational Chemistry|May 3, 2017
Fast and accurate grid representations for atom-based docking with partner flexibilitySjoerd J de Vries, Martin ZachariasJournal of Computational Chemistry|May 6, 2017
BayesWHAM: A Bayesian approach for free energy estimation, reweighting, and uncertainty quantification in the weighted histogram analysis methodAndrew L FergusonJournal of Computational Chemistry|June 2, 2017
Interdependence of ICD rates in paired quantum dots on geometryFabian Weber, Emad F Aziz, Annika BandeJournal of Computational Chemistry|June 2, 2017
Effect of sampling on BACE-1 ligands binding free energy predictions via MM-PBSA calculationsNicolas Chéron, Eugene I ShakhnovichJournal of Computational Chemistry|June 16, 2017
First-principles modeling of hafnia-based nanotubesRobert A Evarestov, Andrei V Bandura, Vitaly V Porsev, et al.Journal of Computational Chemistry|June 11, 2017
Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUsMatthew Harger, Daniel Li, Zhi Wang, et al.Journal of Computational Chemistry|June 12, 2017
Treating ion distribution with Gaussian-based smooth dielectric function in DelPhiZhe Jia, Lin Li, Arghya Chakravorty, et al.Journal of Computational Chemistry|October 23, 2009
An optimum strategy for solution chemistry using semiempirical molecular orbital method: importance of description of charge distributionNorio Takenaka, Yoshiyuki Koyano, Yukinori Nakagawa, et al.Pageof 598