Journal of Computational Chemistry

Journal Abbreviation: J COMPUT CHEM
ISSN: 0192-8651
Publisher: Wiley-Blackwell

Publications (32)

close-button

Types of publications

Journal article
Unpublished / Preprint

Publication year

From
To

Abstract

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 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 Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations (2016) Koester A, Spura T, Rutkai G, Kessler J, Wiebeler H, Vrabec J, Kühne TD Journal article
1 2 3 4