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Journal of Computational Chemistry|October 29, 2014
Prediction of the reduction potential of tris(2,2'-bipyridinyl)iron(III/II) derivativesHyungjun Kim, Joungwon Park, Yoon Sup LeeJournal of Computational Chemistry|April 13, 2026
Quantum Interference and Aromaticity Control in Triazine-Based Molecular Junctions: A Combined Green's Function and Density Functional Theory StudySergio Moles Quintero, Artur Brotons-Rufes, Irene Casademont-Reig, et al.Journal of Computational Chemistry|June 1, 2016
Segmentation and additive approach: A reliable technique to study noncovalent interactions of large molecules at the surface of single-wall carbon nanotubesAna M Torres, Steve Scheiner, Ajit K Roy, et al.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.Pageof 595