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Journal of Computational Chemistry|July 11, 2008
Global dynamics and transition state theories: Comparative study of reaction rate constants for gas-phase chemical reactionsLi-Ping Ju, Ke-Li Han, John Z H ZhangJournal of Computational Chemistry|August 6, 2008
Efficient evaluation of sampling quality of molecular dynamics simulations by clustering of dihedral torsion angles and Sammon mappingStephan Frickenhaus, Srinivasaraghavan Kannan, Martin ZachariasJournal of Computational Chemistry|August 20, 2008
Implementation of dynamical nucleation theory with quantum potentialsLonnie D Crosby, Shawn M Kathmann, Theresa L WindusJournal of Computational Chemistry|August 20, 2008
Understanding the ring current effects on magnetic shielding of hydrogen and carbon nuclei in naphthalene and anthraceneInmaculada Garíca Cuesta, Alfredo Sánchez De Merás, Stefano Pelloni, et al.Journal of Computational Chemistry|August 13, 2008
Comprehensive ab initio calculation and simulation on the low-lying electronic states of TlX (X = F, Cl, Br, I, and At)Wenli Zou, Wenjian LiuJournal of Computational Chemistry|July 27, 2007
WebProp: Web interface for ab initio calculation of molecular one-electron propertiesV Ganesh, Ritwik Kavathekar, Anuja Rahalkar, et al.Journal of Computational Chemistry|November 15, 2008
Beta-hairpin restraint potentials for calculations of potentials of mean force as a function of beta-hairpin tilt, rotation, and distanceJinhyuk Lee, Sihyun Ham, Wonpil ImJournal of Computational Chemistry|November 15, 2008
A multicore QM/MM approach for the geometry optimization of chromophore aggregate in proteinYasuomi Kiyota, Jun-ya Hasegawa, Kazuhiro Fujimoto, et al.Journal of Computational Chemistry|November 28, 2008
Insights into the mechanism of methionine oxidation catalyzed by metal (Cu(2+), Zn(2+), and Fe(3+)) - amyloid beta (Abeta) peptide complexes: A computational studyArghya Barman, Woody Taves, Rajeev PrabhakarJournal of Computational Chemistry|November 28, 2008
Interesting properties of Thomas-Fermi kinetic and Parr electron-electron-repulsion DFT energy functional generated compact one-electron density approximation for ground-state electronic energy of molecular systemsSandor KristyanPageof 598