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Journal of Computational Chemistry|September 30, 2011
Implementation of renormalized excitonic method at ab initio levelHongjiang Zhang, Jean-Paul Malrieu, Haibo Ma, et al.Journal of Computational Chemistry|October 1, 2011
Oxygen versus sulfur: Structure and reactivity of substituted arsine oxides and arsine sulfidesAndreas Orthaber, Alexander F Sax, Kevin A FrancesconiJournal of Computational Chemistry|August 13, 2011
Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron-withdrawing substituentShuo Chai, Shu-Hao Wen, Jin-Dou Huang, et al.Journal of Computational Chemistry|August 5, 2011
Proton-coupled electron transfer of the phenoxyl/phenol couple: effect of Hartree-Fock exchange on transition structuresTaichi Inagaki, Takeshi Yamamoto, Shigeki KatoJournal of Computational Chemistry|September 16, 2011
C-H bond activation of methane in aqueous solution: a hybrid quantum mechanical/effective fragment potential studyJúlio C S Da Silva, Willian R RochaJournal of Computational Chemistry|September 16, 2011
Applying efficient implicit nongeometric constraints in alchemical free energy simulationsJennifer L Knight, Charles L BrooksJournal of Computational Chemistry|September 16, 2011
Randomized tree construction algorithm to explore energy landscapesLéonard Jaillet, Francesc J Corcho, Juan-Jesús Pérez, et al.Journal of Computational Chemistry|September 16, 2011
A TD-DFT study on the hydrogen bonding of three esculetin complexes in electronically excited states: strengthening and weakeningYu-Fang Liu, Da-Peng Yang, De-Heng Shi, et al.Journal of Computational Chemistry|September 10, 2011
Local protein backbone folds determined by calculated NMR chemical shiftsAndrás Czajlik, Ilona Hudáky, András PerczelJournal of Computational Chemistry|February 15, 2012
Density functional study of electronic, bonding, and vibrational properties of Ca(NH2BH3)2Ch Bheema Lingam, K Ramesh Babu, Surya P Tewari, et al.Pageof 598