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Journal of Computational Chemistry|February 15, 2007
Wavelet transform analysis of ab initio molecular dynamics simulation: application to core-excitation dynamics of BF3Takao Otsuka, Hiromi NakaiJournal of Computational Chemistry|February 15, 2007
Global minimum structure searches via particle swarm optimizationSeth T Call, Dmitry Yu Zubarev, Alexander I BoldyrevJournal of Computational Chemistry|February 16, 2007
Ab initio parametrized MM3 force field for the metal-organic framework MOF-5Maxim Tafipolsky, Saeed Amirjalayer, Rochus SchmidJournal of Computational Chemistry|October 26, 2006
Valence and extra-valence orbitals in main group and transition metal bondingC R Landis, F WeinholdJournal of Computational Chemistry|March 8, 2007
Theoretical studies on farnesyl transferase: evidence for thioether product coordination to the active-site zinc sphereSérgio Filipe Sousa, Pedro Alexandrino Fernandes, Maria João RamosJournal of Computational Chemistry|March 8, 2007
Vertical excitation energies for ribose and deoxyribose nucleosidesRemmick So, Saman AlaviJournal of Computational Chemistry|March 8, 2007
Backbone building from quadrilaterals: a fast and accurate algorithm for protein backbone reconstruction from alpha carbon coordinatesDominik Gront, Sebastian Kmiecik, Andrzej KolinskiJournal of Computational Chemistry|March 8, 2007
Energy landscapes of nucleophilic substitution reactions: a comparison of density functional theory and coupled cluster methodsMarcel Swart, Miquel Solà, F Matthias BickelhauptJournal of Computational Chemistry|March 8, 2007
Finding the transition state without initial guess: the growing string method for Newton trajectory to isomerization and enantiomerization reaction of alanine dipeptide and poly(15)alanineWolfgang QuappJournal of Computational Chemistry|March 8, 2007
Ultrafast shape recognition to search compound databases for similar molecular shapesPedro J Ballester, W Graham RichardsPageof 598