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Journal of Computational Chemistry|June 22, 2023
Constant advance replicas method for locating minimum energy paths and transition statesZilin Song, Ye Ding, Jing HuangJournal of Computational Chemistry|May 29, 2023
Nudged elastic stiffness band method: A method to solve kinks problems of reaction pathsYuki Mitsuta, Toshio AsadaJournal of Computational Chemistry|February 14, 2008
DFT study of the cryptand and benzocryptand and their complexes with alkali metal cations: Li+, Na+, K+Xueye Wang, Hengliang Wang, Yuanqiang TanJournal of Computational Chemistry|April 18, 2009
Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculationsAyako Nakata, Takao Tsuneda, Kimihiko HiraoJournal of Computational Chemistry|October 24, 2008
Automated exploration of stable isomers of H(+)(H(2)O)(n) (n = 5-7) via ab initio calculations: An application of the anharmonic downward distortion following algorithmYi Luo, Satoshi Maeda, Koichi OhnoJournal of Computational Chemistry|November 13, 2009
A dimensionless reaction coordinate for quantifying the lateness of transition statesThomas A Manz, David S ShollJournal of Computational Chemistry|July 28, 2010
Relativistic effects in HgHe and HgXe CCSD(T) ground state potential curves. Low-density viscosity simulations of Hg:Xe mixtureLukáš Bučinský, Stanislav Biskupič, Michal Ilčin, et al.Journal of Computational Chemistry|June 25, 2010
Multidimensionality of delocalization indices and nucleus-independent chemical shifts in polycyclic aromatic hydrocarbons II: proof of further nonlocalityStijn Fias, Sofie Van Damme, Patrick BultinckJournal of Computational Chemistry|March 10, 2011
Computational study on the reactions of H2O2 on TiO2 anatase (101) and rutile (110) surfacesWen-Fei Huang, P Raghunath, M C LinJournal of Computational Chemistry|April 5, 2011
A computational study of the reactivities of four-membered heavy carbene systemsChi-Shiun Wu, Ming-Der SuPageof 598