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Journal of Computational Chemistry|August 12, 2014
Adsorption of small molecules on helical gold nanorods: a relativistic density functional studyXiao-Jing Liu, Ian HamiltonJournal of Computational Chemistry|December 3, 2013
Development and use of an atomistic CHARMM-based forcefield for peptoid simulationDina T Mirijanian, Ranjan V Mannige, Ronald N Zuckermann, et al.Journal of Computational Chemistry|January 4, 2012
Very efficient search for protein alignment--VESPAM RandićJournal of Computational Chemistry|December 14, 2011
Virtual screening for compounds that mimic protein-protein interface epitopesTim Geppert, Felix Reisen, Max Pillong, et al.Journal of Computational Chemistry|January 10, 2013
Understanding the electronic energy transfer pathways in the trimeric and hexameric aggregation state of cyanobacteria phycocyanin within the framework of Förster theoryYanliang Ren, Bo Chi, Osama Melhem, et al.Journal of Computational Chemistry|January 10, 2013
Long-range corrected functionals satisfy Koopmans' theorem: calculation of correlation and relaxation energiesRahul Kar, Jong-Won Song, Kimihiko HiraoJournal of Computational Chemistry|December 13, 2012
Further insights in the ability of classical nonadditive potentials to model actinide ion-water interactionsFlorent Réal, Michael Trumm, Bernd Schimmelpfennig, et al.Journal of Computational Chemistry|December 13, 2012
Reply to 'Comment on "Extending Hirshfeld-I to bulk and periodic materials"'Danny E P Vanpoucke, Isabel Van Driessche, Patrick BultinckJournal of Computational Chemistry|December 1, 2012
(Ala)(4)-X-(Ala)4 as a model system for the optimization of the χ1 and χ2 amino acid side-chain dihedral empirical force field parametersJihyun Shim, Xiao Zhu, Robert B Best, et al.Journal of Computational Chemistry|January 5, 2013
Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equationGyörgy G FerenczyPageof 595