Journal of Computational Chemistry

Journal Abbreviation: J COMPUT CHEM
ISSN: 0192-8651
eISSN: 1096-987X
Publisher: Wiley-Blackwell

Publications (39)

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Benchmark Reference Data and Computational Protocols for Predicting Excitation Energies of Thioindigoid Photoswitches (2026) Harrer E, Müller C, Zahn D Journal article Electron Affinity of Actinide (IV) Carboxylate Complexes From MN12-L Density-Functional Calculations and Explainable Machine Learning (2026) Khairbek AA, Badawi MAAH, Puchta R, Saleh DI, Mahmoud SF, Thomas R Journal article In Honor of Prof. Peter R. Schreiner (2026) Frenking G, Puchta R, Haley M, Tykwinski R Journal article The Myth of “Anti-Electrostatic” Bonds (2026) Clark T Journal article A Comparative DFT Study of Pd- and Ni-Based Catalysts in the Narasaka–Heck/C(sp3)–H Activation Reaction (2026) Thomas R, Al-Zaben MI, Alzahrani AYA, Puchta R, Khairbek AA Journal article The Effects of Conformational Sampling and QM Region Size in QM/MM Simulations: An Adaptive QM/MM Study With Model Systems (2025) Paz H, Beck S, Lee R, Ho J, Yu H Journal article Investigation of the complete encapsulation process of the noble gases by cryptophanes (2024) Ćoćić D, Yang L, Puchta R, Shi T, van Eldik R Journal article Investigation of water substitution at Ru-II complexes by conceptual density function theory approach (2022) Cocic D, Petrovic B, Puchta R, Chrzanowska M, Katafias A, van Eldik R Journal article Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionals (2022) Mandal S, Kar R, Klöffel T, Meyer B, Nair NN Journal article Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes (2019) Mueller P, Karhan K, Krack M, Gerstmann U, Schmidt WG, Bauer M, Kühne TD Journal article
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