| 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 | 672 | 2002 |
| Subsystem density‐functional theory CR Jacob, J Neugebauer Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (4), 325-362, 2014 | 417 | 2014 |
| 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 | 390 | 2020 |
| Spin in density‐functional theory CR Jacob, M Reiher International Journal of Quantum Chemistry 112 (23), 3661-3684, 2012 | 324 | 2012 |
| 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 | 263 | 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 | 217 | 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 | 210 | 2008 |
| Localizing normal modes in large molecules CR Jacob, M Reiher The Journal of chemical physics 130 (8), 084106, 2009 | 201 | 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 | 188 | 2008 |
| 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 | 182 | 2014 |
| Plasmons in Molecules S Bernadotte, F Evers, CR Jacob The Journal of Physical Chemistry C 117 (4), 1863-1878, 2013 | 182 | 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 | 174 | 2005 |
| 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 | 143 | 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 | 134 | 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 | 126 | 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 | 123 | 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 | 113 | 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 | 101 | 2011 |
| Electrocatalytic Activation of Donor–Acceptor Cyclopropanes and Cyclobutanes: An Alternative C(sp3)−C(sp3) Cleavage Mode S Kolb, M Petzold, F Brandt, PG Jones, CR Jacob, DB Werz Angewandte Chemie International Edition 60 (29), 15928-15934, 2021 | 99 | 2021 |
| Calculation of nuclear magnetic resonance shieldings using frozen-density embedding CR Jacob, L Visscher The Journal of chemical physics 125 (19), 194104, 2006 | 96 | 2006 |
Lucas VisscherProfessor in Quantum Theoretical ChemistryVerified email at vu.nl
