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Christoph Jacob
Christoph Jacob
TU Braunschweig
Bestätigte E-Mail-Adresse bei tu-braunschweig.de - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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
6272002
Subsystem density‐functional theory
CR Jacob, J Neugebauer
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (4), 325-362, 2014
2892014
Spin in density‐functional theory
CR Jacob, M Reiher
International Journal of Quantum Chemistry 112 (23), 3661-3684, 2012
2312012
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
1962012
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
1822010
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
1632005
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
1602008
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
1592008
Plasmons in Molecules
S Bernadotte, F Evers, CR Jacob
The Journal of Physical Chemistry C 117 (4), 1863-1878, 2013
1522013
Localizing normal modes in large molecules
CR Jacob, M Reiher
The Journal of chemical physics 130 (8), 084106, 2009
1492009
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
1312014
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
1112015
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
1082006
The DIRAC code for relativistic molecular calculations
T Saue, R Bast, ASP Gomes, HJA Jensen, L Visscher, IA Aucar, ...
The Journal of Chemical Physics 152 (20), 204104, 2020
1042020
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
1022008
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
972011
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
962012
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
832008
Calculation of nuclear magnetic resonance shieldings using frozen-density embedding
CR Jacob, L Visscher
The Journal of chemical physics 125 (19), 194104, 2006
802006
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
792009
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