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Journal of Computational Chemistry|July 29, 2025
Assessing the Catalytic Potential of Novel ADAP-M (M = Cu, Ag, Au) Catalysts in [3 + 2] Cycloaddition ReactionsAli A Khairbek, Maha I Al-Zaben, Renjith ThomasJournal of Computational Chemistry|March 26, 2025
Impact of Structure on Excitation Energies and S1-T1 Energy Gaps of Asymmetrical Systems of Interest for Inverted Singlet-Triplet GapsGideon Odonkor, Samuel O OdohJournal of Computational Chemistry|March 26, 2025
Is It Worth Running the Hartree-Fock Calculations With Localized Molecular Orbitals Within the Framework of Variational Coupled Cluster Singles Theory?Ján Šimunek, Jozef NogaJournal of Computational Chemistry|March 25, 2025
Molecular Dynamics-Assisted Interaction Between HABT and PI3K Enzyme: Exploring Metastable States for Promising Cancer Diagnosis ApplicationsRodrigo Mancini Santos, Teodorico Castro RamalhoJournal of Computational Chemistry|September 17, 2013
Characterization of the polymorphic states of copper(II)-bound Aβ(1-16) peptides by computational simulationsLiang Xu, Xiaojuan Wang, Shengsheng Shan, et al.Journal of Computational Chemistry|September 17, 2013
Dramatic substituent effects on the mechanisms of nucleophilic attack on Se-S bridgesOtilia Mó, Al Mokhtar Lamsabhi, Manuel Yáñez, et al.Journal of Computational Chemistry|September 17, 2013
Computational protein design: the Proteus software and selected applicationsThomas Simonson, Thomas Gaillard, David Mignon, et al.Journal of Computational Chemistry|September 17, 2013
Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculationsMasahiro Ehara, Ryoichi Fukuda, Carlo Adamo, et al.Journal of Computational Chemistry|July 31, 2014
Hydrogen-hydrogen interaction in planar biphenyl: a theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methodsKiamars Eskandari, Christian Van AlsenoyJournal of Computational Chemistry|September 4, 2013
The F130L mutation in streptavidin reduces its binding affinity to biotin through electronic polarization effectJuan Zeng, Xiangyu Jia, John Z H Zhang, et al.Pageof 598