Adatom mediated adsorption of            <scp>Nheterocyclic</scp>            carbenes on Cu(111) and Au(111)
M. Jain, U. Gerstmann, W.G. Schmidt, H. Aldahhak, Journal of Computational Chemistry 43 (2021) 413–420.
LibreCat: /record/40250
DOI: 10.1002/jcc.26801

Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory
S.V. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.
LibreCat: /record/19207
DOI: 10.1002/jcc.26363

Photocatalytic properties of            graphenesupported            titania clusters from            densityfunctional            theory
S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.
LibreCat: /record/19189
DOI: 10.1002/jcc.26363

Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes
P. Müller, K. Karhan, M. Krack, U. Gerstmann, W.G. Schmidt, M. Bauer, T.D. Kühne, Journal of Computational Chemistry (2018) 712–716.
LibreCat: /record/13405
DOI: 10.1002/jcc.25641

Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition
A. Lücke, U. Gerstmann, T.D. Kühne, W.G. Schmidt, Journal of Computational Chemistry (2017) 2276–2282.
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

Current density analysis of electron transport through molecular wires in open quantum systems
D. Nozaki, W.G. Schmidt, Journal of Computational Chemistry 38 (2017) 1685–1692.
LibreCat: /record/13420
DOI: 10.1002/jcc.24812

[Cu6(NGuaS)6]2+ and its oxidized and reduced derivatives: Confining electrons on a torus
M. Witte, M. Rohrmüller, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry (2017) 1752–1761.
LibreCat: /record/13422
DOI: 10.1002/jcc.24798

Assessing the accuracy of improved force-matched water models derived fromAb initiomolecular dynamics simulations
A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne, Journal of Computational Chemistry (2016) 1828–1838.
LibreCat: /record/23596
DOI: 10.1002/jcc.24398

Optical response of the Cu2diamond core in Cu2II(NGuaS)2Cl2
M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192.
LibreCat: /record/13477
DOI: 10.1002/jcc.24439

Density functional theory of the CuA-like Cu2 diamond core in Cu 2II(NGuaS)2Cl2
M. Witte, U. Gerstmann, A. Neuba, G. Henkel, W.G. Schmidt, Journal of Computational Chemistry 37 (2016) 1005–1018.
LibreCat: /record/13487
DOI: 10.1002/jcc.24289

The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations
M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, W.G. Schmidt, Journal of Computational Chemistry 36 (2015) 1672–1685.
LibreCat: /record/13498
DOI: 10.1002/jcc.23983

Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)
A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2014) 2146–2161.
LibreCat: /record/13510
DOI: 10.1002/jcc.23740

Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory
A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2013) 1–17.
LibreCat: /record/13517
DOI: 10.1002/jcc.23449

Bis-;c-oxo and ;c-;72:;72-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory
M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational Chemistry 34 (2013) 1035–1045.
LibreCat: /record/13527
DOI: 10.1002/jcc.23230

Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials
M. Preuss, W.G. Schmidt, K. Seino, J. Furthmüller, F. Bechstedt, Journal of Computational Chemistry 25 (2004) 112–122.
LibreCat: /record/13722
DOI: 10.1002/jcc.10372