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Journal of Computational Chemistry|March 12, 2010
Time-dependent density functional theory study on the electronic excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4AP) in aqueous solution: 4AP and 4AP-(H(2)O)(1,2) clustersRui Wang, Ce Hao, Peng Li, et al.Journal of Computational Chemistry|December 29, 2005
Continuous medium theory for nonequilibrium solvation: IV. Solvent reorganization energy of electron transfer based on conductor-like screening modelKe-Xiang Fu, Quan Zhu, Xiang-Yuan Li, et al.Journal of Computational Chemistry|December 29, 2005
Optimized and parallelized implementation of the electronegativity equalization method and the atom-bond electronegativity equalization methodR Svobodová Vareková, J KocaJournal of Computational Chemistry|October 14, 2009
ORAC: a molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic levelSimone Marsili, Giorgio Federico Signorini, Riccardo Chelli, et al.Journal of Computational Chemistry|December 19, 2009
Parameterization of the torsional potential for calix[4]arene-substituted poly(thiophene)sJulien Preat, Francisco Rodríguez-Ropero, Juan Torras, et al.Journal of Computational Chemistry|December 19, 2009
Accurate conformation-dependent molecular electrostatic potentials for high-throughput in silico drug discoveryJ Santeri Puranen, Mikko J Vainio, Mark S JohnsonJournal of Computational Chemistry|December 19, 2009
A first principle study of the structural, vibrational and electronic properties of tetrathiafulvalene adsorbed on Ag(110) and Au(110) surfacesBenjamí Martorell, Anna Clotet, Jordi FraxedasJournal of Computational Chemistry|January 9, 2010
Ab initio periodic study of the conformational behavior of glycine helical homopeptidesAnna Maria Ferrari, Bartolomeo Civalleri, Roberto DovesiJournal of Computational Chemistry|November 23, 2005
Numerical instabilities in the computation of pseudopotential matrix elementsChristoph van WüllenJournal of Computational Chemistry|October 29, 2009
Theoretical and kinetic study of the H + C2H5CN reactionJingyu Sun, Yizhen Tang, Hao Sun, et al.Pageof 594