Christoph Jacob
Christoph Jacob
Verified email at tu-braunschweig.de - Homepage
Title
Cited by
Cited by
Year
The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations
F Furche, R Ahlrichs, P Weis, C Jacob, S Gilb, T Bierweiler, MM Kappes
The Journal of chemical physics 117 (15), 6982-6990, 2002
5892002
Subsystem density‐functional theory
CR Jacob, J Neugebauer
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (4), 325-362, 2014
2192014
Spin in density‐functional theory
CR Jacob, M Reiher
International Journal of Quantum Chemistry 112 (23), 3661-3684, 2012
1932012
Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
ASP Gomes, CR Jacob
Annual Reports Section" C"(Physical Chemistry) 108, 222-277, 2012
1622012
Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
S Fux, CR Jacob, J Neugebauer, L Visscher, M Reiher
The Journal of chemical physics 132 (16), 164101, 2010
1572010
An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151
J Neugebauer, CR Jacob, TA Wesolowski, EJ Baerends
The Journal of Physical Chemistry A 109 (34), 7805-7814, 2005
1492005
Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
ASP Gomes, CR Jacob, L Visscher
Physical Chemistry Chemical Physics 10 (35), 5353-5362, 2008
1402008
A flexible implementation of frozen‐density embedding for use in multilevel simulations
CR Jacob, J Neugebauer, L Visscher
Journal of computational chemistry 29 (6), 1011-1018, 2008
1352008
Localizing normal modes in large molecules
CR Jacob, M Reiher
The Journal of chemical physics 130 (8), 084106, 2009
1342009
Plasmons in Molecules
S Bernadotte, F Evers, CR Jacob
The Journal of Physical Chemistry C 117 (4), 1863-1878, 2013
1262013
Selective Catalytic Reduction of NO Over Fe-ZSM-5: Mechanistic Insights by Operando HERFD-XANES and Valence-to-Core X-ray Emission Spectroscopy
A Boubnov, HWP Carvalho, DE Doronkin, T Günter, E Gallo, AJ Atkins, ...
Journal of the American Chemical Society 136 (37), 13006-13015, 2014
1092014
Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties
CR Jacob, J Neugebauer, L Jensen, L Visscher
Physical Chemistry Chemical Physics 8 (20), 2349-2359, 2006
982006
A subsystem density-functional theory approach for the quantum chemical treatment of proteins
CR Jacob, L Visscher
The Journal of chemical physics 128 (15), 04B612, 2008
932008
Can DFT accurately predict spin densities? Analysis of discrepancies in iron nitrosyl complexes
K Boguslawski, CR Jacob, M Reiher
Journal of Chemical Theory and Computation 7 (9), 2740-2752, 2011
902011
Structural snapshots of the SCR reaction mechanism on Cu-SSZ-13
T Günter, HWP Carvalho, DE Doronkin, T Sheppard, P Glatzel, AJ Atkins, ...
Chemical Communications 51 (44), 9227-9230, 2015
862015
Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds
S Fux, K Kiewisch, CR Jacob, J Neugebauer, M Reiher
Chemical physics letters 461 (4-6), 353-359, 2008
782008
Origin-independent calculation of quadrupole intensities in X-ray spectroscopy
S Bernadotte, AJ Atkins, CR Jacob
The Journal of chemical physics 137 (20), 204106, 2012
772012
Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations
CR Jacob, S Luber, M Reiher
The Journal of Physical Chemistry B 113 (18), 6558-6573, 2009
722009
Calculation of nuclear magnetic resonance shieldings using frozen-density embedding
CR Jacob, L Visscher
The Journal of chemical physics 125 (19), 194104, 2006
722006
Exact functional derivative of the nonadditive kinetic-energy bifunctional in the long-distance limit
CR Jacob, SM Beyhan, L Visscher
The Journal of chemical physics 126 (23), 234116, 2007
692007
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Articles 1–20