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Journal of Computational Chemistry|June 13, 2026
Quantitative Assessment of Metal-Ligand Bonding in Halide-Containing Terpyridine Pincer Complexes of Group 10 MetalsYasin GholieeJournal of Computational Chemistry|April 11, 2026
Direct Energy Gap Calculations in Heisenberg Spin Systems Using Superconducting Quantum DevicesBoni Paul, Sudhindu Bikash Mandal, Kenji Sugisaki, et al.Journal of Computational Chemistry|April 22, 2026
Resource Estimation for VQE on Small Molecules: Impact of Fermion Mappings and Hamiltonian ReductionsK S V Anurag, Ashish Kumar Patra, Vikas Dattatraya Ghevade, et al.Journal of Computational Chemistry|July 23, 2014
CCSD-CTOCD static dipole shielding polarizability for quantification of the chiral NMR effects in oxaziridine derivativesStefano Pelloni, Inmaculada García CuestaJournal of Computational Chemistry|February 18, 2017
How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?Renato Pereira Orenha, Régis Tadeu Santiago, Roberto Luiz Andrade Haiduke, et al.Journal of Computational Chemistry|October 13, 2016
On the Stability of Cis- and Trans-2-Butene Isomers. An Insight Based on the FAMSEC, IQA, and ETS-NOCV SchemesIgnacy Cukrowski, Filip Sagan, Mariusz Paweł MitorajJournal of Computational Chemistry|January 20, 2017
Time-dependent density functional theory study on direction-dependent electron and hole transfer processes in molecular systemsPouya Partovi-Azar, Payam KaghazchiJournal of Computational Chemistry|August 2, 2017
Theoretical studies of spin state-specific [2 + 2] and [5 + 2] photocycloaddition reactions of n-(1-penten-5-yl)maleimideXiang-Yang Liu, Pin Xiao, Wei-Hai Fang, et al.Journal of Computational Chemistry|April 23, 2018
An Electron Density Source-Function Study of DNA Base Pairs in Their Neutral and Ionized Ground States†Carlo Gatti, Giovanni Macetti, Russell J Boyd, et al.Journal of Computational Chemistry|February 6, 2018
Automated error control in divide-and-conquer self-consistent field calculationsMasato Kobayashi, Toshikazu Fujimori, Tetsuya TaketsuguPageof 598