Journal of Computational Chemistry
Journal Abbreviation: J COMPUT CHEM
ISSN: 0192-8651
eISSN: 1096-987X
Publisher: Wiley-Blackwell
Publications (39)
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