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Journal of Computational Chemistry|June 6, 2009
Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of Blastochloris viridisTsutomu Ikegami, Toyokazu Ishida, Dmitri G Fedorov, et al.Journal of Computational Chemistry|June 6, 2009
Experimental and theoretical study of the polarized infrared spectra of the hydrogen bond in 3-thiophenic acid crystalRekik Najeh, Ghalla Houcine, Henryk T Flakus, et al.Journal of Computational Chemistry|June 6, 2009
Free-energy-driven folding and thermodynamics of the 67-residue protein GS-alpha3W--a large-scale Monte Carlo studyJan H Meinke, Ulrich H E HansmannJournal of Computational Chemistry|July 2, 2009
Identification of small molecule aggregators from large compound libraries by support vector machinesHanbing Rao, Zerong Li, Xiangyuan Li, et al.Journal of Computational Chemistry|July 2, 2009
Covalent hydration energies for purine analogs by quantum chemical methodsSelina C Wang, Peter A Beal, Dean J TantilloJournal of Computational Chemistry|November 26, 2008
On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysisAnatoliy Volkov, Tibor Koritsanszky, Michal Chodkiewicz, et al.Journal of Computational Chemistry|June 17, 2009
Polarized basis sets for accurate calculations of static and dynamic electric properties of moleculesAngelika Baranowska, Andrzej J SadlejJournal of Computational Chemistry|June 17, 2009
Transition state theory with Tsallis statisticsWolfgang Quapp, Alraune ZechJournal of Computational Chemistry|June 17, 2009
Novel dimer based descriptors with solvational computation for QSAR study of oxadiazoylbenzoyl-ureas as novel insect-growth regulatorsFeng Fan, Jiagao Cheng, Zhong Li, et al.Journal of Computational Chemistry|May 5, 2009
Using the local elevation method to construct optimized umbrella sampling potentials: calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in waterHalvor S Hansen, Philippe H HünenbergerPageof 598