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Journal of Computational Chemistry|January 28, 2016
Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupolesChristophe Narth, Louis Lagardère, Étienne Polack, et al.Journal of Computational Chemistry|January 19, 2016
Temperature dependence of the transport of single-file water molecules through a hydrophobic channelJiaye Su, Keda YangJournal of Computational Chemistry|January 20, 2016
LICHEM: A QM/MM program for simulations with multipolar and polarizable force fieldsEric G Kratz, Alice R Walker, Louis Lagardère, et al.Journal of Computational Chemistry|January 21, 2016
Parallelization and improvements of the generalized born model with a simple sWitching function for modern graphics processorsEvan J Arthur, Charles L BrooksJournal of Computational Chemistry|January 23, 2016
Fullrmc, a rigid body Reverse Monte Carlo modeling package enabled with machine learning and artificial intelligenceBachir AounJournal of Computational Chemistry|January 26, 2016
Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equationsJiri Brabec, Chao Yang, Evgeny Epifanovsky, et al.Journal of Computational Chemistry|February 3, 2016
Structures and energetics of complexation of metal ions with ammonia, water, and benzene: A computational studyBhaskar Sharma, Y Indra Neela, G Narahari SastryJournal of Computational Chemistry|October 11, 2015
Water solvent effects using continuum and discrete models: The nitromethane molecule, CH3NO2Lucas Modesto-Costa, Elmar Uhl, Itamar BorgesJournal of Computational Chemistry|October 28, 2014
Grid-based algorithm to search critical points, in the electron density, accelerated by graphics processing unitsRaymundo Hernández-Esparza, Sol-Milena Mejía-Chica, Andy D Zapata-Escobar, et al.Journal of Computational Chemistry|September 17, 2015
Cyclization of an α,β-unsaturated hydrazone catalyzed by a BINOL-phosphoric acid: Pericyclic or not?Berit Heggen, Mahendra Patil, Walter ThielPageof 598