Journal of Computational Chemistry

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

Publications (34)

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Unpublished / Preprint

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Abstract

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 Superhalogen and Superacid (2019) Kulsha AV, Sharapa D Journal article Nuclear quantum effects induce metallization of dense solid molecular hydrogen (2018) Azadi S, Singh R, Kühne TD Journal article Collision-free poisson motion planning in ultra high-dimensional molecular conformation spaces (2018) Fonseca R, Budday D, van den Bedem H Journal article Ab Initio energetics of SiO bond cleavage (2017) Huehn C, Erlebach A, Mey D, Wondraczek L, Sierka M Journal article Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition (2017) Luecke A, Gerstmann U, Kühne TD, Schmidt WG Journal article
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