Journal of Computational Chemistry
Journal Abbreviation: J COMPUT CHEM
ISSN: 0192-8651
Publisher: Wiley-Blackwell
Publications (33)
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 SiO 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
Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP (2017)
Pueyo Bellafont N, Vines F, Hieringer W, Illas F
Journal article