Christoph R. Jacob, PhD

2010-2014 Center for Functional Nanostructures Karlsruher Institut für Technologie 
 2014- Theoretical Chemistry TU Braunschweig, Braunschweig, Niedersachsen, Germany 
"Christoph Jacob"
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Brandenburg JG, Burke K, Civalleri B, et al. (2020) Challenges for large scale simulation: general discussion. Faraday Discussions
Brüggemann J, Jacob CR. (2020) Spin-state dependence of exchange-correlation holes. Faraday Discussions
De Santis M, Belpassi L, Jacob CR, et al. (2020) Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions. Journal of Chemical Theory and Computation
Saue T, Bast R, Gomes ASP, et al. (2020) The DIRAC code for relativistic molecular calculations. The Journal of Chemical Physics. 152: 204104
Burkhardt L, Vukadinovic Y, Nowakowski M, et al. (2020) Electronic Structure of the Hieber Anion [Fe(CO)(NO)] Revisited by X-ray Emission and Absorption Spectroscopy. Inorganic Chemistry
Bergmann TG, Welzel MO, Jacob CR. (2020) Towards theoretical spectroscopy with error bars: systematic quantification of the structural sensitivity of calculated spectra Chemical Science. 11: 1862-1877
Schulz A, Jacob CR. (2019) Description of intermolecular charge transfer with subsystem density-functional theory. The Journal of Chemical Physics. 151: 131103
Zapata F, Ridder L, Hidding J, et al. (2019) QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry. Journal of Chemical Information and Modeling
Panek PT, Hoeske AA, Jacob CR. (2019) On the choice of coordinates in anharmonic theoretical vibrational spectroscopy: Harmonic vs. anharmonic coupling in vibrational configuration interaction. The Journal of Chemical Physics. 150: 054107
Reinartz I, Sinner C, Nettels D, et al. (2018) Simulation of FRET dyes allows quantitative comparison against experimental data. The Journal of Chemical Physics. 148: 123321
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