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Journal of Computational Chemistry|September 25, 2009
An information-theoretic approach to the prediction of protein structural classXiaoqi Zheng, Chun Li, Jun WangJournal of Computational Chemistry|September 25, 2009
Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexesJason P Holland, Jennifer C GreenJournal of Computational Chemistry|July 29, 2009
An efficient algorithm for multistate protein design based on FASTERBenjamin D Allen, Stephen L MayoJournal of Computational Chemistry|March 10, 2011
Shared-memory parallelization of the TURBOMOLE programs AOFORCE, ESCF, and EGRAD: how to quickly parallelize legacy codeChristoph van WüllenJournal of Computational Chemistry|April 21, 2015
Efficient parametrization of complex molecule-surface force fieldsDavid Z Gao, Filippo Federici Canova, Matthew B Watkins, et al.Journal of Computational Chemistry|August 25, 2021
Dependence of the substituent energy on the level of theoryMirosław Jabłoński, Tadeusz M KrygowskiJournal of Computational Chemistry|June 30, 2015
Is molecular alignment an indispensable requirement in the MIA-QSAR method?Stephen J Barigye, Matheus P FreitasJournal of Computational Chemistry|July 2, 2015
Four-component relativistic DFT calculations of (77) Se NMR chemical shifts: A gateway to a reliable computational scheme for the medium-sized organoselenium moleculesYury Yu Rusakov, Leonid B KrivdinJournal of Computational Chemistry|July 8, 2015
Three-dimensional reference interaction site model self-consistent field analysis of solvent and substituent effects on the absorption spectra of Brooker's merocyanineYuichi Tanaka, Norio Yoshida, Haruyuki NakanoJournal of Computational Chemistry|July 8, 2015
Large-scale asynchronous and distributed multidimensional replica exchange molecular simulations and efficiency analysisJunchao Xia, William F Flynn, Emilio Gallicchio, et al.Pageof 598