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Journal of Computational Chemistry|September 25, 2018
Automated Search of Minimum Free-Energy Path by Umbrella IntegrationYuki Mitsuta, Shusuke Yamanaka, Takashi Kawakami, et al.Journal of Computational Chemistry|January 31, 2006
On the suitability of strictly localized orbitals for hybrid QM/MM calculationsArianna Fornili, Yohann Moreau, Maurizio Sironi, et al.Journal of Computational Chemistry|February 14, 2006
Theoretical mechanistic study on the radical-molecule reaction of CHCl2/CCl3 with NO2Jia-Xu Zhang, Ze-Sheng Li, Jing-Yao Liu, et al.Journal of Computational Chemistry|January 26, 2006
Parallelization of the deMon2k codeGerald Geudtner, Florian Janetzko, Andreas M Köster, et al.Journal of Computational Chemistry|January 24, 2006
Using pseudo amino acid composition to predict protein structural classes: approached with complexity measure factorXuan Xiao, Shi-Huang Shao, Zheng-De Huang, et al.Journal of Computational Chemistry|March 4, 2006
Doping effects on proton incorporation and conduction in SrZrO3Chunsheng Shi, Masahiko MorinagaJournal of Computational Chemistry|March 10, 2006
Orbital-orthogonality constraints and basis-set optimizationFabio E PenottiJournal of Computational Chemistry|March 10, 2006
Acetalization and thioacetalization of cabonyl compounds: a case study based on global and local electrophilicity descriptorsRam Kinkar Roy, V Usha, Bhisma K Patel, et al.Journal of Computational Chemistry|March 10, 2006
Strike a balance: optimization of backbone torsion parameters of AMBER polarizable force field for simulations of proteins and peptidesZhi-Xiang Wang, Wei Zhang, Chun Wu, et al.Journal of Computational Chemistry|March 10, 2006
Theoretical study on the [Si, C, N, O] potential energy surfaceGuang-Tao Yu, Xu-Ri Huang, Yi-Hong Ding, et al.Pageof 598