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Journal 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 FerenczyJournal of Computational Chemistry|January 5, 2013
Quantum Monte Carlo for large chemical systems: implementing efficient strategies for petascale platforms and beyondAnthony Scemama, Michel Caffarel, Emmanuel Oseret, et al.Journal of Computational Chemistry|May 30, 2012
Gas-phase reactions of SiH(n)+ (n = 1,2) with NF3: a computational investigation on the detailed mechanistic aspectsPaola Antoniotti, Elena Bottizzo, Stefano Borocci, et al.Journal of Computational Chemistry|May 30, 2012
Quantum chemical comparison of vertical, adiabatic, and 0-0 excitation energies: the PYP and GFP chromophoresMalin Uppsten, Bo DurbeejPageof 598