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Journal of Computational Chemistry|September 10, 2003
Direct INDO/SCI method for excited state calculationsAimée Tomlinson, David YaronJournal of Computational Chemistry|September 10, 2003
Novel topological index F based on incidence matrixFeng Yang, Zhen-Dong Wang, Yun-Ping Huang, et al.Journal of Computational Chemistry|June 24, 2003
Performance of hybrid methods for large-scale unconstrained optimization as applied to models of proteinsB Das, H Meirovitch, I M NavonJournal of Computational Chemistry|October 7, 2010
Transport properties of graphene nanoribbon-based molecular devicesZongling Ding, Jun Jiang, Huaizhong Xing, et al.Journal of Computational Chemistry|October 7, 2010
Computational study of static first hyperpolarizability of donor-acceptor substituted (E)-benzaldehyde phenylhydrazoneShih-I LuJournal of Computational Chemistry|October 14, 2010
Looking for high energy density compounds applicable for propellant among the derivatives of DPO with -N3, -ONO2, and -NNO2 groupsGui-Xiang Wang, Xue-Dong Gong, Yan Liu, et al.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.Pageof 595