Journal of Computational Chemistry
Journal Abbreviation: J COMPUT CHEM
ISSN: 0192-8651
eISSN: 1096-987X
Publisher: Wiley-Blackwell
Publications (39)
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
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
Efficient "On-the-Fly" calculation of Raman Spectra from Ab-Initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water (2015)
Partovi-Azar P, Kühne TD
Journal article
Stereoselection in the diels-alderase ribozyme: A molecular dynamics study (2012)
Berezniak T, Jaeschke A, Smith JC, Imhof P
Journal article
DynamO: A free O(N) general event-driven molecular dynamics simulator (2011)
Bannerman M, Lue L, Sargant R
Journal article, Original article