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Christoph R. Jacob, PhD - Publications

Affiliations: 
2010-2014 Center for Functional Nanostructures Karlsruher Institut für Technologie 
 2014- Theoretical Chemistry TU Braunschweig, Braunschweig, Niedersachsen, Germany 
Website:
https://www.tu-braunschweig.de/pci/research/theorie/people/jacob
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64 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Focke K, De Santis M, Wolter M, Martinez B JA, Vallet V, Pereira Gomes AS, Olejniczak M, Jacob CR. Interoperable workflows by exchanging grid-based data between quantum-chemical program packages. The Journal of Chemical Physics. 160. PMID 38686818 DOI: 10.1063/5.0201701  0.303
2020 Brandenburg JG, Burke K, Civalleri B, Cole DJ, Csányi G, David G, Gidopoulos NI, Gowland D, Helgaker T, Herbst MF, Hourahine B, Irons TJP, Jacob CR, Loos PF, Mehta N, et al. Challenges for large scale simulation: general discussion. Faraday Discussions. PMID 33227116 DOI: 10.1039/d0fd90024a  0.48
2020 Brüggemann J, Jacob CR. Spin-state dependence of exchange-correlation holes. Faraday Discussions. PMID 32914802 DOI: 10.1039/D0Fd00060D  0.364
2020 De Santis M, Belpassi L, Jacob CR, Severo Pereira Gomes A, Tarantelli F, Visscher L, Storchi L. Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions. Journal of Chemical Theory and Computation. PMID 32786918 DOI: 10.1021/Acs.Jctc.0C00603  0.62
2020 Saue T, Bast R, Gomes ASP, Jensen HJA, Visscher L, Aucar IA, Di Remigio R, Dyall KG, Eliav E, Fasshauer E, Fleig T, Halbert L, Hedegård ED, Helmich-Paris B, Iliaš M, ... Jacob CR, et al. The DIRAC code for relativistic molecular calculations. The Journal of Chemical Physics. 152: 204104. PMID 32486677 DOI: 10.1063/5.0004844  0.762
2020 Burkhardt L, Vukadinovic Y, Nowakowski M, Kalinko A, Rudolph J, Carlsson PA, Jacob CR, Bauer M. Electronic Structure of the Hieber Anion [Fe(CO)(NO)] Revisited by X-ray Emission and Absorption Spectroscopy. Inorganic Chemistry. PMID 32125149 DOI: 10.1021/Acs.Inorgchem.9B02092  0.339
2020 Bergmann TG, Welzel MO, Jacob CR. Towards theoretical spectroscopy with error bars: systematic quantification of the structural sensitivity of calculated spectra Chemical Science. 11: 1862-1877. DOI: 10.1039/C9Sc05103A  0.35
2019 Schulz A, Jacob CR. Description of intermolecular charge transfer with subsystem density-functional theory. The Journal of Chemical Physics. 151: 131103. PMID 31594348 DOI: 10.1063/1.5125218  0.342
2019 Zapata F, Ridder L, Hidding J, Jacob CR, Infante I, Visscher L. QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry. Journal of Chemical Information and Modeling. PMID 31260292 DOI: 10.1021/Acs.Jcim.9B00384  0.542
2019 Panek PT, Hoeske AA, Jacob CR. 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. PMID 30736699 DOI: 10.1063/1.5083186  0.332
2018 Reinartz I, Sinner C, Nettels D, Stucki-Buchli B, Stockmar F, Panek PT, Jacob CR, Nienhaus GU, Schuler B, Schug A. Simulation of FRET dyes allows quantitative comparison against experimental data. The Journal of Chemical Physics. 148: 123321. PMID 29604831 DOI: 10.1063/1.5010434  0.329
2017 Oung SW, Rudolph J, Jacob CR. Uncertainty quantification in theoretical spectroscopy: The structural sensitivity of X-ray emission spectra International Journal of Quantum Chemistry. 118: e25458. DOI: 10.1002/Qua.25458  0.366
2016 Schlüns D, Franchini M, Götz AW, Neugebauer J, Jacob CR, Visscher L. Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program. Journal of Computational Chemistry. PMID 27910112 DOI: 10.1002/Jcc.24670  0.719
2016 Panek PT, Jacob CR. Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides. The Journal of Physical Chemistry Letters. 3084-3090. PMID 27472016 DOI: 10.1021/Acs.Jpclett.6B01451  0.398
2016 Panek PT, Jacob CR. On the benefits of localized modes in anharmonic vibrational calculations for small molecules. The Journal of Chemical Physics. 144: 164111. PMID 27131535 DOI: 10.1063/1.4947213  0.362
2016 Unsleber JP, Neugebauer J, Jacob CR. No need for external orthogonality in subsystem density-functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 26878703 DOI: 10.1039/C6Cp00332J  0.669
2016 Boubnov A, Roppertz A, Kundrat MD, Mangold S, Reznik B, Jacob CR, Kureti S, Grunwaldt JD. Towards advanced structural analysis of iron oxide clusters on the surface of γ-Al2O3 using EXAFS Dedicated to the memory of Daniil Grigoriev Applied Surface Science. 386: 234-246. DOI: 10.1016/J.Apsusc.2016.05.148  0.755
2015 Artiukhin DG, Jacob CR, Neugebauer J. Excitation energies from frozen-density embedding with accurate embedding potentials. The Journal of Chemical Physics. 142: 234101. PMID 26093544 DOI: 10.1063/1.4922429  0.651
2015 Krauter CM, Bernadotte S, Jacob CR, Pernpointner M, Dreuw A. Identification of Plasmons in Molecules with Scaled Ab Initio Approaches Journal of Physical Chemistry C. 119: 24564-24573. DOI: 10.1021/Acs.Jpcc.5B07659  0.362
2014 Krauter CM, Schirmer J, Jacob CR, Pernpointner M, Dreuw A. Plasmons in molecules: microscopic characterization based on orbital transitions and momentum conservation. The Journal of Chemical Physics. 141: 104101. PMID 25217898 DOI: 10.1063/1.4894266  0.375
2014 Panek PT, Jacob CR. Efficient calculation of anharmonic vibrational spectra of large molecules with localized modes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3365-77. PMID 25080397 DOI: 10.1002/Cphc.201402251  0.387
2014 Neff JL, Milde P, León CP, Kundrat MD, Eng LM, Jacob CR, Hoffmann-Vogel R. Epitaxial growth of pentacene on alkali halide surfaces studied by Kelvin probe force microscopy. Acs Nano. 8: 3294-301. PMID 24601525 DOI: 10.1021/Nn404257V  0.764
2014 Goez A, Jacob CR, Neugebauer J. Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities Computational and Theoretical Chemistry. 1040: 347-359. DOI: 10.1016/J.Comptc.2014.02.009  0.426
2014 Jacob CR, Neugebauer J. Subsystem density-functional theory Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 325-362. DOI: 10.1002/Wcms.1175  0.481
2013 Kiewisch K, Jacob CR, Visscher L. Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory. Journal of Chemical Theory and Computation. 9: 2425-40. PMID 26583733 DOI: 10.1021/Ct3008759  0.597
2013 Gomes AS, Jacob CR, Réal F, Visscher L, Vallet V. Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case. Physical Chemistry Chemical Physics : Pccp. 15: 15153-62. PMID 23925312 DOI: 10.1039/C3Cp52090K  0.756
2013 Atkins AJ, Bauer M, Jacob CR. The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes. Physical Chemistry Chemical Physics : Pccp. 15: 8095-105. PMID 23579736 DOI: 10.1039/C3Cp50999K  0.332
2013 Boguslawski K, Jacob CR, Reiher M. Optimized unrestricted Kohn-Sham potentials from ab initio spin densities. The Journal of Chemical Physics. 138: 044111. PMID 23387572 DOI: 10.1063/1.4788913  0.749
2013 Bernadotte S, Evers F, Jacob CR. Plasmons in Molecules The Journal of Physical Chemistry C. 117: 1863-1878. DOI: 10.1021/Jp3113073  0.387
2013 Kiewisch K, Jacob CR, Visscher L. Quantum-chemical electron densities of proteins and of selected protein sites from subsystem density functional theory Journal of Chemical Theory and Computation. 9: 2425-2440. DOI: 10.1021/ct3008759  0.546
2012 Bernadotte S, Atkins AJ, Jacob CR. Origin-independent calculation of quadrupole intensities in X-ray spectroscopy. The Journal of Chemical Physics. 137: 204106. PMID 23205980 DOI: 10.1063/1.4766359  0.376
2012 Weymuth T, Haag MP, Kiewisch K, Luber S, Schenk S, Jacob CR, Herrmann C, Neugebauer J, Reiher M. M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations. Journal of Computational Chemistry. 33: 2186-98. PMID 22718519 DOI: 10.1002/Jcc.23036  0.769
2012 Jacob CR, Reiher M. Spin in density-functional theory International Journal of Quantum Chemistry. 112: 3661-3684. DOI: 10.1002/Qua.24309  0.595
2011 Boguslawski K, Jacob CR, Reiher M. Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes. Journal of Chemical Theory and Computation. 7: 2740-52. PMID 26605465 DOI: 10.1021/Ct1006218  0.744
2011 Bieler NS, Haag MP, Jacob CR, Reiher M. Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides. Journal of Chemical Theory and Computation. 7: 1867-81. PMID 26596448 DOI: 10.1021/Ct2001478  0.569
2011 Jacob CR. Unambiguous optimization of effective potentials in finite basis sets. The Journal of Chemical Physics. 135: 244102. PMID 22225139 DOI: 10.1063/1.3670414  0.379
2011 Jacob CR. Theoretical study of the Raman optical activity spectra of 3(10)-helical polypeptides. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3291-306. PMID 22052852 DOI: 10.1002/Cphc.201100593  0.373
2011 Jacob CR, Beyhan SM, Bulo RE, Gomes AS, Götz AW, Kiewisch K, Sikkema J, Visscher L. PyADF--a scripting framework for multiscale quantum chemistry. Journal of Computational Chemistry. 32: 2328-38. PMID 21541961 DOI: 10.1002/Jcc.21810  0.729
2011 Weymuth T, Jacob CR, Reiher M. Identifying protein β-turns with vibrational Raman optical activity. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 1165-75. PMID 21438108 DOI: 10.1002/Cphc.201001061  0.494
2011 Fux S, Jacob CR, Neugebauer J, Visscher L, Reiher M. Response to "comment on accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds" Journal of Chemical Physics. 2011: 27102. DOI: 10.3929/Ethz-A-009754364  0.656
2011 Fux S, Jacob CR, Neugebauer J, Visscher L, Reiher M. Response to Comment on Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds' [J. Chem. Phys. 135, 027101 (2011)] Journal of Chemical Physics. 135. DOI: 10.1063/1.3609109  0.647
2010 Weymuth T, Jacob CR, Reiher M. A local-mode model for understanding the dependence of the extended amide III vibrations on protein secondary structure. The Journal of Physical Chemistry. B. 114: 10649-60. PMID 20666431 DOI: 10.1021/Jp104542W  0.53
2010 Liégeois V, Jacob CR, Champagne B, Reiher M. Analysis of vibrational Raman optical activity signatures of the (TG)(N) and (GG)(N) conformations of isotactic polypropylene chains in terms of localized modes. The Journal of Physical Chemistry. A. 114: 7198-212. PMID 20540585 DOI: 10.1021/Jp102739G  0.517
2010 Fux S, Jacob CR, Neugebauer J, Visscher L, Reiher M. Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds. The Journal of Chemical Physics. 132: 164101. PMID 20441252 DOI: 10.1063/1.3376251  0.742
2010 Beyhan SM, Götz AW, Jacob CR, Visscher L. The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory. The Journal of Chemical Physics. 132: 044114. PMID 20113026 DOI: 10.1063/1.3297886  0.636
2010 Liégeois V, Jacob CR, Champagne B, Reiher M. Raman optical activity study of the signatures associated to (TG) N and (GG)N conformations of isotactic polypropylene chains using mode localization method Aip Conference Proceedings. 1267: 100-101. DOI: 10.1063/1.3482264  0.4
2009 Jacob CR, Luber S, Reiher M. Understanding the signatures of secondary-structure elements in proteins with Raman optical activity spectroscopy. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 13491-508. PMID 19908265 DOI: 10.1002/Chem.200901840  0.693
2009 Jacob CR, Luber S, Reiher M. Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations. The Journal of Physical Chemistry. B. 113: 6558-73. PMID 19361178 DOI: 10.1021/Jp900354G  0.689
2009 Jacob CR, Reiher M. Localizing normal modes in large molecules. The Journal of Chemical Physics. 130: 084106. PMID 19256596 DOI: 10.1063/1.3077690  0.536
2008 Jacob CR, Luber S, Reiher M. Calculated Raman optical activity signatures of tryptophan side chains. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 2177-80. PMID 18814322 DOI: 10.1002/Cphc.200800448  0.667
2008 Gomes AS, Jacob CR, Visscher L. Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory. Physical Chemistry Chemical Physics : Pccp. 10: 5353-62. PMID 18766231 DOI: 10.1039/B805739G  0.768
2008 Jacob CR, Visscher L. A subsystem density-functional theory approach for the quantum chemical treatment of proteins. The Journal of Chemical Physics. 128: 155102. PMID 18433283 DOI: 10.1063/1.2906128  0.615
2008 Schwerdtfeger P, Lein M, Krawczyk RP, Jacob CR. The adsorption of CO on charged and neutral Au and Au2: a comparison between wave-function based and density functional theory. The Journal of Chemical Physics. 128: 124302. PMID 18376914 DOI: 10.1063/1.2834693  0.388
2008 Bulo RE, Jacob CR, Visscher L. NMR solvent shifts of acetonitrile from frozen density embedding calculations. The Journal of Physical Chemistry. A. 112: 2640-7. PMID 18302351 DOI: 10.1021/Jp710609M  0.605
2008 Jacob CR, Neugebauer J, Visscher L. A flexible implementation of frozen-density embedding for use in multilevel simulations. Journal of Computational Chemistry. 29: 1011-8. PMID 17987602 DOI: 10.1002/Jcc.20861  0.723
2008 Fux S, Kiewisch K, Jacob CR, Neugebauer J, Reiher M. Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds Chemical Physics Letters. 461: 353-359. DOI: 10.1016/J.Cplett.2008.07.038  0.58
2007 Jacob CR, Visscher L, Thierfelder C, Schwerdtfeger P. Nuclear quadrupole moment of 139La from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaI. The Journal of Chemical Physics. 127: 204303. PMID 18052423 DOI: 10.1063/1.2787000  0.577
2007 Jacob CR, Beyhan SM, Visscher L. Exact functional derivative of the nonadditive kinetic-energy bifunctional in the long-distance limit. The Journal of Chemical Physics. 126: 234116. PMID 17600413 DOI: 10.1063/1.2743013  0.615
2006 Jacob CR, Visscher L. Calculation of nuclear magnetic resonance shieldings using frozen-density embedding. The Journal of Chemical Physics. 125: 194104. PMID 17129086 DOI: 10.1063/1.2370947  0.632
2006 Jacob CR, Neugebauer J, Jensen L, Visscher L. Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties. Physical Chemistry Chemical Physics : Pccp. 8: 2349-59. PMID 16710483 DOI: 10.1039/B601997H  0.726
2005 Neugebauer J, Jacob CR, Wesolowski TA, Baerends EJ. An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151. The Journal of Physical Chemistry. A. 109: 7805-14. PMID 16834158 DOI: 10.1021/Jp0528764  0.649
2005 Jacob CR, Wesolowski TA, Visscher L. Orbital-free embedding applied to the calculation of induced dipole moments in CO2...X (X = He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes. The Journal of Chemical Physics. 123: 174104. PMID 16375514 DOI: 10.1063/1.2107567  0.634
2005 Schwerdtfeger P, Bast R, Gerry MC, Jacob CR, Jansen M, Kellö V, Mudring AV, Sadlej AJ, Saue T, Söhnel T, Wagner FE. The quadrupole moment of the 3/2+ nuclear ground state of 197Au from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state. The Journal of Chemical Physics. 122: 124317. PMID 15836388 DOI: 10.1063/1.1869975  0.398
2002 Furche F, Ahlrichs R, Weis P, Jacob C, Gilb S, Bierweiler T, Kappes MM. The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations Journal of Chemical Physics. 117: 6982-6990. DOI: 10.1063/1.1507582  0.305
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