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Journal of Computational Chemistry|December 13, 2024
The Influence of the Solvation on the Bonding of Molecular Complexes of Diatomic Halogens With Nitrogen-Containing Donors and Their Stability With Respect to the Heterolytic Halogen-Halogen Bond SplittingAnna V Pomogaeva, Anna S Lisovenko, Alexey Y TimoshkinJournal of Computational Chemistry|December 11, 2024
pKa prediction in non-aqueous solventsJonathan W Zheng, Emad Al Ibrahim, Ivari Kaljurand, et al.Journal of Computational Chemistry|December 9, 2024
CGPDTA: An Explainable Transfer Learning-Based Predictor With Molecule Substructure Graph for Drug-Target Binding AffinityQing Fan, Yingxu Liu, Simeng Zhang, et al.Journal of Computational Chemistry|October 22, 2024
Fragment and torsion biasing algorithms for construction of small organic molecules in proteins using DOCKJohn D Bickel, Brock T Boysan, Robert C RizzoJournal of Computational Chemistry|September 26, 2024
Development of a machine learning-based target-specific scoring function for structure-based binding affinity prediction for human dihydroorotate dehydrogenase inhibitorsJinhui Meng, Li Zhang, Zhe He, et al.Journal of Computational Chemistry|September 28, 2024
Hydride and halide abstraction reactions behind the enhanced basicity of Be and Mg clusters with nitrogen basesManuel Yáñez, Otilia Mó, M Merced Montero-Campillo, et al.Journal of Computational Chemistry|October 30, 2024
Stable, aromatic, and electrophilic azepinium ions: Design using quantum chemical methodsNabajyoti Patra, Astha Gupta, Prasad V BharatamJournal of Computational Chemistry|February 26, 2025
Dual-Branch Graph Neural Network for Predicting Molecular Odors and Discovering the Relationship Between Functional Groups and OdorsYongquan Jiang, Xin Xie, Yan Yang, et al.Journal of Computational Chemistry|February 18, 2025
Theoretical Insights Into Structures and U-C Bonding in the Uranium Benzyl DerivativesRui-Ying Liu, Qun-Yan Wu, Cong-Zhi Wang, et al.Journal of Computational Chemistry|February 13, 2025
Mechanistic Study of the Carbonylation of Aziridines to β-Lactams: Alkylation, Solvent and Molecular NaBr and MgO Clusters Catalysts EffectsAbir Jendoubi, Mohamed Oussama Zouaghi, Youssef Arfaoui, et al.Pageof 598