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Journal of Computational Chemistry|March 25, 2014
Midpoint cell method for hybrid (MPI+OpenMP) parallelization of molecular dynamics simulationsJaewoon Jung, Takaharu Mori, Yuji SugitaJournal of Computational Chemistry|March 25, 2014
A new perspective of shape recognition to discover the phase transition of finite-size clustersPo-Jen HsuJournal of Computational Chemistry|January 12, 2017
Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitalsFrancesc Viñes, Francesc IllasJournal of Computational Chemistry|January 26, 2017
Update on phosphate and charged post-translationally modified amino acid parameters in the GROMOS force fieldChristian Margreitter, Maria M Reif, Chris OostenbrinkJournal of Computational Chemistry|January 28, 2017
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui functionRicardo Pino-Rios, Osvaldo Yañez, Diego Inostroza, et al.Journal of Computational Chemistry|December 13, 2007
Thermodynamic and structural properties of methanol-water solutions using nonadditive interaction modelsYang Zhong, G Lee Warren, Sandeep PatelJournal of Computational Chemistry|December 13, 2007
Computational studies on the dimers and the thermal dimerization of norbornadieneYong Wu, Ying Xue, Chan Kyung KimJournal of Computational Chemistry|December 13, 2007
Complete basis set limit of Ab initio binding energies and geometrical parameters for various typical types of complexesSeung Kyu Min, Eun Cheol Lee, Han Myoung Lee, et al.Journal of Computational Chemistry|March 17, 2006
New model potentials for sulfur-copper(I) and sulfur-mercury(II) interactions in proteins: from ab initio to molecular dynamicsJean-Francois Fuchs, Hristo Nedev, David Poger, et al.Journal of Computational Chemistry|March 17, 2006
The hydrogen perturbation in molecular connectivity computationsLionello PoglianiPageof 598