Christoph Jacob
Christoph Jacob
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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
Subsystem density‐functional theory
CR Jacob, J Neugebauer
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (4), 325-362, 2014
Spin in density‐functional theory
CR Jacob, M Reiher
International Journal of Quantum Chemistry 112 (23), 3661-3684, 2012
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
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
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), 2010
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
Localizing normal modes in large molecules
CR Jacob, M Reiher
The Journal of chemical physics 130 (8), 084106, 2009
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
Plasmons in Molecules
S Bernadotte, F Evers, CR Jacob
The Journal of Physical Chemistry C 117 (4), 1863-1878, 2013
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
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
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
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
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
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
A subsystem density-functional theory approach for the quantum chemical treatment of proteins
CR Jacob, L Visscher
The Journal of chemical physics 128 (15), 2008
PyADF—A scripting framework for multiscale quantum chemistry
CR Jacob, SM Beyhan, RE Bulo, ASP Gomes, AW Götz, K Kiewisch, ...
Journal of Computational Chemistry 32 (10), 2328-2338, 2011
Calculation of nuclear magnetic resonance shieldings using frozen-density embedding
CR Jacob, L Visscher
The Journal of chemical physics 125 (19), 194104, 2006
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
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