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Journal of Computational Chemistry|August 4, 2026
Integrating Coupled-Cluster Theory Within AI Workflows for Accurate Molecular GeometriesShahzad Akram, Konstantinos D VogiatzisJournal of Computational Chemistry|July 30, 2026
Umpolung Character of Styrenes: Mechanism and Stereoselective Studies of α, β-Substituted Amino Acids Using Chiral Ir-Phosphine ComplexesBangaru Bhaskararao, Juliana J Antonio, Elfi KrakaJournal of Computational Chemistry|July 24, 2026
Exploration of Minimum Energy Paths Through Feature-Vector Force-Driven Reaction Coordinate Exploration ApproachDudam Praveen, Siva Chiriki, K V Jovan JoseJournal of Computational Chemistry|August 7, 2026
Development of a Conformational Sampling Method for Transition State Structures With Diverse Active Bond LengthsSatoshi Matsutani, Taichi Shomura, Nobuya Tsuji, et al.Journal of Computational Chemistry|August 11, 2026
Structure, Stability, Spectroscopy and Chemical Bonding Analyses on the Novel X6 (X = N, P, As, Sb, Bi) MoleculesYu Cheng, Shu-Wen Zhang, Xin-Yu Dai, et al.Journal of Computational Chemistry|August 23, 2026
Data Compression of the D1200 Suite: Achieving the Optimal Balance Between Size and Accuracy with the Diet-D200 SubsetLuis Soriano-AguedaJournal of Computational Chemistry|September 11, 2026
Substituent Effects on the Stability of Pd-NHC Complexes: Switching From Molecular to "Cocktail-Type" CatalysisVladislav O Naumovich, Evgeniy G Gordeev, Valentine P AnanikovJournal of Computational Chemistry|September 11, 2026
Boosting CO2 Hydrogenation to Formic Acid Through Secondary Metal Promotion in Fe3O-Based MOF CatalystsPavee Apilardmongkol, Manussada Ratanasak, Sirilak Kongkaew, et al.Journal of Computational Chemistry|August 17, 2026
Progressive Dehydrogenation of LiNH2 Materials on Ru(0001) Based on ab initio Interface ModelsJustine Dorival, Jérôme Delmas, David LoffredaJournal of Computational Chemistry|August 18, 2026
Efficient Calculation of Absorption Spectra of Platinum Complexes Used as Luminescent Probes for Cancer DetectionLena T T Nguyen, Ernst D Larsson, Kajsa M F Niklasson, et al.Pageof 598