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Journal of Computational Chemistry|October 14, 2010
Generation of Kekulé valence structures and the corresponding valence bond wave functionZahid Rashid, Joop H van LentheJournal of Computational Chemistry|October 8, 2010
Time-dependent density functional theory study on excited-state dihydrogen bonding O-H···H-Ge of the dihydrogen-bonded phenol-triethylgermanium complexNing-Ning Wei, Ce Hao, Zhilong Xiu, et al.Journal of Computational Chemistry|October 16, 2010
Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+H Reis, O Loboda, A Avramopoulos, et al.Journal of Computational Chemistry|February 23, 2011
A fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targetsGoutam Mukherjee, Niladri Patra, Poranjyoti Barua, et al.Journal of Computational Chemistry|February 18, 2011
Infinite Basis set extrapolation for Double Hybrid Density Functional Theory 1: effect of applying various extrapolation functionsYao-Yuan Chuang, Sheng-Min ChenJournal of Computational Chemistry|February 18, 2011
Modeling the electron density kernelsPaweł Szarek, Ludwik KomorowskiJournal of Computational Chemistry|February 2, 2011
Consideration of data load time on modern processors for the Verlet table and linked-cell algorithmsEduard S FominJournal of Computational Chemistry|February 2, 2011
Analyzing the robustness of the MM/PBSA free energy calculation method: application to DNA conformational transitionsAllyn R Brice, Brian N DominyJournal of Computational Chemistry|February 2, 2011
Extensive theoretical study on electronically excited states and predissociation mechanisms of sulfur monoxide including spin-orbit couplingLe Yu, Wensheng BianJournal of Computational Chemistry|January 29, 2011
Cyclooctatetraene dianion--an artifact?Justyna Dominikowska, Marcin PalusiakPageof 598