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Journal of Computational Chemistry|November 24, 2012
Complexes of 4-substituted phenolates with HF and HCN: energy decomposition and electronic structure analyses of hydrogen bondingHalina Szatyłowicz, Tadeusz M Krygowski, Célia Fonseca Guerra, et al.Journal of Computational Chemistry|June 1, 2012
A simplified homology-model builder toward highly protein-like structures: an inspection of restraining potentialsTae-Rae Kim, Sangho Oh, Joshua SungWoo Yang, et al.Journal of Computational Chemistry|June 12, 2012
Force field development for cofactors in the photosystem IILu Zhang, Daniel-Adriano Silva, Yijing Yan, et al.Journal of Computational Chemistry|June 12, 2012
nMoldyn 3: using task farming for a parallel spectroscopy-oriented analysis of molecular dynamics simulationsKonrad Hinsen, Eric Pellegrini, Sławomir Stachura, et al.Journal of Computational Chemistry|May 30, 2012
Comment on the paper "Extensive theoretical studies of a new energetic material: tetrazino-tetrazine-tetraoxide (TTTO)" by Xinli Song, Jicun Li, Hua Hou, and Baoshan WangKameron R Jorgensen, Angela K WilsonJournal of Computational Chemistry|May 30, 2012
Comparative DFT study of N2 and NO adsorption on vanadium clusters V(n) (n = 2-13)Guangfen Wu, Mingli Yang, Xingyu Guo, et al.Journal of Computational Chemistry|June 8, 2012
A quantum chemical calculation on Fe(CO)5 revealing the operation of the Dewar-Chatt-Duncanson modelVinzenz BachlerJournal of Computational Chemistry|August 14, 2013
Bond Fukui indices: comparison of frozen molecular orbital and finite differences through Mulliken populationsPatrick Bultinck, Sofie Van Damme, Andrés CedilloJournal of Computational Chemistry|August 9, 2013
Hamiltonian replica-permutation method and its applications to an alanine dipeptide and amyloid-β(29-42) peptidesSatoru G Itoh, Hisashi OkumuraJournal of Computational Chemistry|May 11, 2011
A versatile method for systematic conformational searches: application to CheYRobert J PetrellaPageof 598