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Journal of Computational Chemistry|September 13, 2007
Theoretical elucidation of the rhodium-catalyzed [4 + 2] annulation reactionsCai-Yun Geng, Ji-Lai Li, Xu-Ri Huang, et al.Journal of Computational Chemistry|September 13, 2007
High-spin versus broken symmetry-Effect of DFT spin density representation on the geometries of three diiron (III) model compoundsR C Binning, Daniel E BaceloJournal of Computational Chemistry|July 4, 2007
McLafferty rearrangement of the radical cations of butanal and 3-fluorobutanal: a theoretical investigation of the concerted and stepwise mechanismsDaniel Norberg, Nessima Salhi-BenachenhouJournal of Computational Chemistry|November 17, 2006
The origin of the two-electron/four-centers C--C bond in pi-TCNE(2)2- dimers: electrostatic or dispersion?Iñigo García-Yoldi, Fernando Mota, Juan J NovoaJournal of Computational Chemistry|November 17, 2006
Atom-atom partitioning of total (super)molecular energy: the hidden terms of classical force fieldsM Rafat, P L A PopelierJournal of Computational Chemistry|October 24, 2006
Valence bond theory for chemical dynamicsDonald G TruhlarJournal of Computational Chemistry|December 17, 2008
A consensus line search algorithm for molecular potential energy functionsAlexander Rurainski, Andreas Hildebrandt, Hans-Peter LenhofJournal of Computational Chemistry|December 19, 2008
Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillatorPedro E M Lopes, Guillaume Lamoureux, Alexander D MackerellJournal of Computational Chemistry|December 19, 2008
Interactions of the "piano-stool" [ruthenium(II) (eta6-arene)(en)CL]+ complexes with water and nucleobases; ab initio and DFT studyZdenek Futera, Julia Klenko, Judit E Sponer, et al.Journal of Computational Chemistry|December 19, 2008
Reaction mechanism of palladium-catalyzed silastannation of allenes by density functional theoryMeiyan Wang, Lin Cheng, Bo Hong, et al.Pageof 595