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Journal of Computational Chemistry|April 5, 2011
Effect of Na+, Mg2+, and Zn2+ chlorides on the structural and thermodynamic properties of water/n-heptane interfacesFrancisco Rodríguez-Ropero, Marco FioroniJournal of Computational Chemistry|December 14, 2011
Identifying clusters as low-lying mimina--efficiency of stochastic and genetic algorithms using inexpensive electronic structure levelsFabrice Avaltroni, Clemence CorminboeufJournal of Computational Chemistry|November 2, 2011
Mechanism for the reaction of 2-naphthol with N-methyl-N-phenyl-hydrazine suggested by the density functional theory investigationsJie Ying Gao, Cheng Hua Zhang, Mei Ming Luo, et al.Journal of Computational Chemistry|September 22, 2011
A sequence-based computational model for the prediction of the solvent accessible surface area for α-helix and β-barrel transmembrane residuesChengqi Wang, Lili Xi, Shuyan Li, et al.Journal of Computational Chemistry|September 30, 2011
A computational investigation and the conformational analysis of dimers, anions, cations, and zwitterions of L-phenylalanineUppula Purushotham, Dolly Vijay, G Narahari SastryJournal of Computational Chemistry|September 8, 2011
Density functional theory-based electrochemical models for the oxygen reduction reaction: comparison of modeling approaches for electric field and solvent effectsKuan-Yu Yeh, Michael J JanikJournal of Computational Chemistry|September 8, 2011
Kinetic isotope effects calculated with the instanton methodJan Meisner, Judith B Rommel, Johannes KästnerJournal of Computational Chemistry|September 16, 2011
Efficient inclusion of receptor flexibility in grid-based protein-ligand dockingSimon Leis, Martin ZachariasJournal of Computational Chemistry|September 16, 2011
Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron densityDiederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck, et al.Journal of Computational Chemistry|September 29, 2011
Pairwise verlet lists: combining cell lists and verlet lists to improve memory locality and parallelismPedro GonnetPageof 593