Publications

84: Accurate quantum-chemical fragmentation calculations for ion–water clusters with the density-based many-body expansion

Stefanie Schürmann, Johannes R. Vornweg, Mario Wolter, Christoph R. Jacob

Phys. Chem. Chem. Phys. 25 (2023), 736-748

83: Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI

Julia Brüggemann, Mario Wolter, Christoph R. Jacob

J. Chem. Phys. 157 (2022), 244107

82: Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification

Felix Brandt, Christoph R. Jacob

J. Chem. Theory Comput. 18 (2022), 2584-2596

Table of Contents Graphic: Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification

81: The Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

Daniel Schmitt-Monreal, Christoph R. Jacob

J. Chem. Theory Comput. 17 (2021), 4144–4156

80: Electrocatalytic Activation of Donor–Acceptor Cyclopropanes and Cyclobutanes: An Alternative C(sp3)–C(sp3) Cleavage Mode

Simon Kolb, Martin Petzold, Felix Brandt, Peter G. Jones, Christoph R. Jacob, Daniel B. Werz

Angew. Chem. Int. Ed. 69 (2021), 15928

79: Systematic partitioning of proteins for quantum-chemical fragmentation methods using graph algorithms

Mario Wolter, Moritz von Looz, Henning Meyerhenke, Christoph R. Jacob

J. Chem. Theory Comput. 17 (2021), 1355–1367

78: A new ultrafast energy funneling material harvests three times more diffusive solar energy for GaInP photovoltaics

Marcel M. Willich, Lucas Wegener, Johannes Vornweg, Manuel Hohgardt, Julia Nowak, Mario Wolter, Christoph R. Jacob, and Peter Jomo Walla

PNAS 52 (2020), 32929–32938

77: Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions

Matteo De Santis, Leonardo Belpassi, Christoph R. Jacob, André Severo Pereira Gomes, Francesco Tarantelli, Lucas Visscher, Loriano Storchi

J. Chem. Theory Comput. 16 (2020), 5695–5711

76: Forschen will gelernt sein

Felix Brandt, Mario Wolter, Christoph R. Jacob

Nachr. Chem. 68 (2020), 24–26

75: Spin-State Dependence of Exchange-Correlation Holes

Julia Brüggemann, Christoph R. Jacob

Faraday Discuss. 224 (2020), 56–78

74: The DIRAC code for relativistic molecular calculations

Trond Saue, Radovan Bast, Andre Severo Pereira Gomes, Hans Jørgen Aagaard Jensen, Lucas Visscher, Ignacio Agustın Aucar, Roberto Di Remigio, Kenneth G. Dyall, Ephraim Eliav, Elke Faßhauer, Timo Fleig, Loıc Halbert, Erik Donovan Hedegård, Benjamin Helmich-Paris, Miroslav Iliaš, Christoph R. Jacob, Stefan Knecht, Jon K Laerdahl, Marta L. Vidal, Malaya K Nayak, Małgorzata Olejniczak, Jógvan Magnus Haugaard Olsen, Markus Pernpointner, Bruno Senjean, Avijit Shee, Ayaki Sunaga, Joost N. P. van Stralen

J. Chem. Phys. 152 (2020), 204104

73: Frozen‐density embedding‐based many‐body expansions

Daniel Schmitt-Monreal, Christoph R. Jacob

Int. J. Quantum Chem. 120 (2020), e26228

72: Electronic Structure of the Hieber Anion [Fe(CO)₃(NO)]⁻ Revisited by X-ray Emission and Absorption Spectroscopy

Lukas Burkhardt, Yannik Vukadinovic, Michał Nowakowski, Aleksandr Kalinko, Julian Rudolph, Per-Anders Carlsson, Christoph R. Jacob, Matthias Bauer

Inorg. Chem. 59 (2020), 3551–3561

71: Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

Tobias G. Bergmann, Michael Ole Welzel and Christoph R. Jacob

Chem. Sci. 11 (2020), 1862–1877

70: [(Me₃P)₃Co(Bcat)₃]: Equilibrium Oxidative Addition of a B–B Bond and Interconversion between the fac-Tris-Boryl and the mer-Tris-Boryl Complex

Wiebke Drescher, Daniel Schmitt-Monreal, Christoph R. Jacob, Christian Kleeberg

Organometallics 39 (2020), 538–543

69: Description of intermolecular charge transfer with subsystem density-functional theory

Anika Schulz, Christoph R. Jacob

J. Chem. Phys. 151 (2019), 131103

68: QMflows – A Toolkit for Interoperable Parallel Workflows in Quantum Chemistry

Felipe Zapata, Lars Ridder, Johann Hidding, Christoph R. Jacob, Ivan Infante, Lucas Visscher

J. Chem. Inf. Model. 59 (2019), 3191–3197

Online Version Preprint Version PDF

67: Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOₓ: Fe- versus Cu-Exchanged Zeolite Catalysts

Julian Rudolph, Christoph R. Jacob

ACS Omega 4 (2019), 7987–799

66: Position 123 of halohydrin dehalogenase HheG plays an important role in stability, activity, and enantioselectivity

Jennifer Solarczek, Thomas Klünemann, Felix Brandt, Patrick Schrepfer, Mario Wolter, Christoph R. Jacob, Wulf Blankenfeldt, Anett Schallmey

Sci. Rep. 9 (2019), 5106

Preprint Version Online Version

65: On the choice of coordinates in anharmonic theoretical vibrational spectroscopy

Pawel T. Panek, Adrian A. Hoeske, Christoph R. Jacob

J. Chem. Phys. 150 (2019), 054107

64: Revisiting the Dependence of Cu K-Edge X-ray Absorption Spectra on Oxidation State and Coordination Environment

Julian Rudolph, Christoph R. Jacob

Inorg. Chem. 57 (2018), 10591-10607

Preprint Version Online Version

63: Simulation of FRET dyes allows quantitative comparison against experimental data

Ines Reinartz, Claude Sinne, Daniel Nettels, Brigitte Stucki-Buchli, Florian Stockmar, Pawel T. Panek, Christoph R. Jacob, Gerd Ulrich Nienhaus, Benjamin Schuler, Alexander Schug

J. Chem. Phys. 148 (2018), 123321

62: Uncertainty quantification in theoretical spectroscopy: The structural sensitivity of X-ray emission spectra

Sangwar Wadtey Oung, Julian Rudolph, Christoph R. Jacob

Int. J. Quantum Chem. 118 (2018), e25458

61: Differences in the complexation of sodium with methyl esterified carboxymethyl/methoxyacetyl-O-glucans in electrospray ionization-mass spectrometry

Matthias Bol, Constantine N. Sakellaris, Christoph R. Jacob, Petra Mischnick

Int. J. Mass Spectrom. 419 (2017), 20–28

60: Analytical Gradients for Subsystem Density Functional Theory within the Slater-Function-Based Amsterdam Density Functional Program

Danny Schlüns, Mirko Franchini, Andreas W. Götz, Johannes Neugebauer, Christoph R. Jacob, Lucas Visscher

J. Comput. Chem. 38 (2017), 238–249

59: Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides

Pawel T. Panek, Christoph R. Jacob

J. Phys. Chem. Lett. 7 (2016), 3084–3090

58: Towards advanced structural analysis of iron oxide clusters on the surface of γ-Al2O3 using EXAFS

Alexey Boubnov, Andreas Roppertz, Matthew D. Kundrat, Stefan Mangold, Boris Reznik, Christoph R. Jacob, Sven Kureti, Jan-Dierk Grunwaldt

Appl. Surf. Sci. 386 (2016), 234–246

57: Better partitions of protein graphs for subsystem density-functional theory

Moritz von Looz, Mario Wolter, Christoph R. Jacob, Henning Meyerhenke

Proc. 15th Intl. Symposium on Experimental Algorithms (SEA 2016) pp. 353-368. LNCS 9685, Springer-Verlag (2016)

56: On the benefits of localized modes in anharmonic vibrational calculations for small molecules

Pawel T. Panek, Christoph R. Jacob

J. Chem. Phys. 144 (2016), 164111

55: No Need for External Orthogonality in Subsystem Density-Functional Theory

Jan P. Unsleber, Johannes Neugebauer, Christoph R. Jacob

Phys. Chem. Chem. Phys. 18 (2016), 21001–21009

54: How Open Is Commercial Scientific Software?

Christoph R. Jacob

J. Chem. Phys. Lett. 7 (2016), 351–353

53: Identification of Plasmons in Molecules with Scaled Ab Initio Approaches

Caroline M. Krauter, Stephan Bernadotte, Christoph R. Jacob, Markus Pernpointner, Andreas Dreuw

J. Phys. Chem. C 119 (2015), 24564–24573

52: Excitation energies from frozen-density embedding with accurate embedding potentials

Denis G. Artiukhin, Christoph R. Jacob, Johannes Neugebauer

J. Chem. Phys. 142 (2015), 234101

51: Structural snapshots of the SCR reaction mechanism on Cu-SSZ-13

Tobias Günter, Hudson W. P. Carvalho, Dmitry E. Doronkin, Thomas Sheppard, Pieter Glatzel, Andrew J. Atkins, Julian Rudolph, Christoph R. Jacob, Maria Casapu, Jan-Dierk Grunwaldt

Chem. Commun. 51 (2015), 9227–9230

50: High-resolution X-ray absorption spectroscopy of iron carbonyl complexes

Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob

Phys. Chem. Chem. Phys. 17 (2015), 13937–13948

49: Methanol-induced change of the mechanism of the temperature- and pressure-induced collapse of n-substituted acrylamide copolymers

Christian H. Hoffmann, Sebastian Grobelny, Pawel T. Panek, Laura K. M. Heinen, Ann-Kristin Wiegand, Felix A. Plamper, Christoph R. Jacob, Roland Winter, Walter Richtering

J. Polym. Sci. Part B Polym. Phys. 53 (2015), 532–544

48: Plasmons in Molecules: Microscopic Characterization Based on Orbital Transitions and Momentum Conservation

Caroline M. Krauter, Jochen Schirmer, Christoph R. Jacob, Markus Pernpointner, Andreas Dreuw

J. Chem. Phys. 141 (2014), 104101

47: Selective Catalytic Reduction of NO Over Fe-ZSM-5: Mechanistic Insights by Operando HERFD-XANES and Valence-to-Core X-ray Emission Spectroscopy

Alexey Boubnov, Hudson W. P. Carvalho, Dmitry E. Doronkin, Tobias Günter, Erik Gallo, Andrew J. Atkins, Christoph R. Jacob, Jan-Dierk Grunwaldt

J. Am. Chem. Soc. 136 (2014), 13006–13015

46: Efficient calculation of anharmonic vibrational spectra of large molecules with localized modes

Pawel T. Panek, Christoph R. Jacob

ChemPhysChem 15 (2014), 3365

45: Ion Mobility Spectrometry, Infrared Dissociation Spectroscopy and ab initio Computations towards Structural Characterization of the Deprotonated Leucine Enkephalin Peptide Anion in Gas-Phase

Florian Schinle, Christoph R. Jacob, Arron B. Wolk, Jean-François Greisch, Matthias Vonderach, Patrick Weis, Oliver Hampe, Mark A. Johnson, Manfred M. Kappes

J. Phys. Chem. A 118 (2014), 8453–8463

44: Epitaxial Growth of Pentacene on Alkali Halide Surfaces Studied by Kelvin Probe Force Microscopy

Julia L. Neff, Peter Milde, Carmen Perez Leon, Matthew D. Kundrat, Lukas M. Eng, Christoph R. Jacob, Regina Hoffmann-Vogel

ACS Nano 8 (2014), 3294–3301

43: Modeling Environment Effects on Pigment Site Energies: Frozen Density Embedding with Fully Quantum-Chemical Protein Densities

Albrecht Goez, Christoph R. Jacob, Johannes Neugebauer

Comput. Theor. Chem. 1040-1041 (2014), 347–359

42: Subsystem Density-Functional Theory

Christoph R. Jacob, Johannes Neugebauer

WIREs Comput. Mol. Sci. 4 (2014), 325–362

41: Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case

André S. P. Gomes, Christoph R. Jacob, Florent Réal, Lucas Visscher, Valérie Vallet

Phys. Chem. Chem. Phys. 15 (2013), 15153–15162

36: Towards the Description of Covalent Bonds in Subsystem Density-Functional Theory

Christoph R. Jacob, Lucas Visscher

Recent Progress in Orbital-Free Density Functional Theory, edited by T. A. Wesolowski and Y. A. Wang, World Scientific, Singapore (2013)

Link to the book PDF

40: The chemical sensitivity of X-ray spectroscopy: High energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes

Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob

Phys. Chem. Chem. Phys. 15 (2013), 8095–8105

39: Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory

Karin Kiewisch, Christoph R. Jacob, Lucas Visscher

J. Chem. Theory Comput. 9 (2013), 2425–2440

Online Version PDF ArXiv Preprint

38: Optimized Unrestricted Kohn-Sham Potentials from Ab Initio Spin Densities

Katharina Boguslawski, Christoph R. Jacob, Markus Reiher

J. Chem. Phys. 138 (2013), 044111

37: Plasmons in Molecules

Stephan Bernadotte, Ferdinand Evers, Christoph R. Jacob

J. Phys. Chem. C 117 (2013), 1863–1878

Online Version ArXiv Preprint

35: Origin-independent calculation of quadrupole intensities in X-ray absorption spectroscopy

Stephan Bernadotte, Andrew J. Atkins, Christoph R. Jacob

J. Chem. Phys. 137 (2012), 204106

34: Spin in Density-Functional Theory

Christoph R. Jacob, Markus Reiher

Int. J. Quantum Chem. 112 (2012), 3661–3684

Online Version PDF ArXiv Version

33: MoViPac: Vibrational Spectroscopy with a Robust Meta-Program for Massively Parallel Standard and Inverse Calculations

Thomas Weymuth, Moritz P. Haag, Karin Kiewisch, Sandra Luber, Stephan Schenk, Christoph R. Jacob, Carmen Herrmann, Johannes Neugebauer, Markus Reiher

J. Comput. Chem. 33 (2012), 2186–2198

32: Book Review: Computational Strategies for Spectroscopy - From Small Molecules to Nano Systems

Christoph R. Jacob

ChemPhysChem 13 (2012), 3231

31: Probing the electronic structure of substituted ferrocenes with high resolution XANES spectroscopy

Andrew J. Atkins, Christoph R. Jacob, Matthias Bauer

Chem. Eur. J. 18 (2012), 7021–7025

30: Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems

André S. P. Gomes, Christoph R. Jacob

Annu. Rep. Prog. Chem., Sect. C 108 (2012), 222–277

29: Unambiguous optimization of effective potentials in finite basis sets

Christoph R. Jacob

J. Chem. Phys. 135 (2011), 244102

28: Theoretical study of the Raman optical activity spectra of 310-helical polypeptides

Christoph R. Jacob

ChemPhysChem 12 (2011), 3291–3306

27: Can DFT accurately predict spin densities? Analysis of discrepancies in iron nitrosyl complexes

Katharina Boguslawski, Christoph R. Jacob, Markus Reiher

J. Chem. Theory Comput. 7 (2011), 2740–2752

26: Response to “Comment on ‘Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds’”

Samuel Fux, Christoph R. Jacob, Johannes Neugebauer, Lucas Visscher, Markus Reiher

J. Chem. Phys. 135 (2011), 027102

25: Analysis of the Cartesian Tensor Transfer Method for Calculating Vibrational Spectra of Polypeptides

Noah S. Bieler, Moritz P. Haag, Christoph R. Jacob, Markus Reiher

J. Chem. Theory Comput. 7 (2011), 1867–1881

Online Version PyADF Homepage PDF

24: PyADF – A scripting framework for multiscale quantum chemistry

Christoph R. Jacob, S. Maya Beyhan, Rosa E. Bulo, André S. P. Gomes, Andreas W. Götz, Karin Kiewisch, Jetze Sikkema, Lucas Visscher

J. Comput. Chem. 32 (2011), 2328–2338

23: Identifying protein β-turns with vibrational Raman optical activity

Thomas Weymuth, Christoph R. Jacob, Markus Reiher

ChemPhysChem 12 (2011), 1165–1175

22: A local mode model for understanding the dependence of the extended amide III vibrations on secondary structure

Thomas Weymuth, Christoph R. Jacob, Markus Reiher

J. Phys. Chem. B 114 (2010), 10649–10660

21: Analysis of vibrational Raman optical activity signatures of the (TG)N and (GG)N conformations of isotactic polypropylene chains in terms of localized modes

Vincent Liégeois, Christoph R. Jacob, Benoît Champagne, Markus Reiher

J. Phys. Chem. A 114 (2010), 7198–7212

20: Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

Samuel Fux, Christoph R. Jacob, Johannes Neugebauer, Lucas Visscher, Markus Reiher

J. Chem. Phys. 132 (2010), 164101

19: The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): a challenge for subsystem density functional theory

S. Maya Beyhan, Andreas W. Götz, Christoph R. Jacob, Lucas Visscher

J. Chem. Phys. 132 (2010), 044114

18: Understanding the signatures of secondary-structure elements in proteins with Raman optical activity spectroscopy

Christoph R. Jacob, Sandra Luber, Markus Reiher

Chem. Eur. J. 15 (2009), 13491-13508

17: Analysis of Secondary Structure Effects on the IR and Raman spectra of Polypeptides in Terms of Localized Vibrations

Christoph R. Jacob, Sandra Luber, Markus Reiher

J. Phys. Chem. B 113 (2009), 6558–6573

16: Localizing normal modes in large molecules

Christoph R. Jacob, Markus Reiher

J. Chem. Phys. 130 (2009), 084106

15: Calculated Raman Optical Activity Signatures of Tryptophan Side Chains

Christoph R. Jacob, Sandra Luber, Markus Reiher

ChemPhysChem 9 (2008), 2177–2180

14: Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

Samuel Fux, Karin Kiewisch, Christoph R. Jacob, Johannes Neugebauer, Markus Reiher

Chem. Phys. Lett. 461 (2008), 353–359

13: Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

André S. P. Gomes, Christoph R. Jacob, Lucas Visscher

Phys. Chem. Chem. Phys. 10 (2008), 5353–5362

12: A subsystem density-functional theory approach for the quantum chemical treatment of proteins

Christoph R. Jacob, Lucas Visscher

J. Chem. Phys. 128 (2008), 155102

11: The adsorption of CO on charged and neutral Au and Au2. A comparison between wave-function based and density functional theory

Peter Schwerdtfeger, Matthias Lein, Robert P. Krawczyk, Christoph R. Jacob

J. Chem. Phys. 128 (2008), 124302

10: NMR Solvent Shifts of Acetonitrile from Frozen Density Embedding Calculations

Rosa E. Bulo, Christoph R. Jacob, Lucas Visscher

J. Phys. Chem. A 112 (2008), 2640–2647

9: A flexible implementation of frozen-density embedding for use in multilevel simulation

Christoph R. Jacob, Johannes Neugebauer, Lucas Visscher

J. Comput. Chem. 29 (2008), 1011–1018

8: Nuclear quadrupole moment of 139La from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr and LaI

Christoph R. Jacob, Lucas Visscher, Christian Thierfelder, Peter Schwerdtfeger

J. Chem. Phys. 127 (2007), 204303

7: Exact functional derivative of the nonadditive kinetic-energy bifunctional in the long-distance limit

Christoph R. Jacob, S. Maya Beyhan, Lucas Visscher

J. Chem. Phys. 126 (2007), 234116

6: Calculation of nuclear magnetic resonance shieldings using frozen-density embedding

Christoph R. Jacob, Lucas Visscher

J. Chem. Phys. 125 (2006), 194104

5: Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties

Christoph R. Jacob, Johannes Neugebauer, Lasse Jensen, Lucas Visscher

Phys. Chem. Chem. Phys. 8 (2006), 2349–2359

PDF

4: An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151

Johannes Neugebauer, Christoph R. Jacob, Tomasz A. Wesolowski, Evert Jan Baerends

J. Phys. Chem. A 109 (2005), 7805–7814

3: 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

Christoph R. Jacob, Tomasz A. Wesolowski, Lucas Visscher

J. Chem. Phys. 123 (2005), 174104

2: 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

Peter Schwerdtfeger, Radovan Bast, Michael C. L. Gerry, Christoph R. Jacob, Martin Jansen, Vladimir Kellö, Anja V. Mudring, Andrzej J. Sadlej, Trond Saue, Tilo Söhnel, Friedrich E. Wagner

J. Chem. Phys. 122 (2005), 124317

1: The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations

Filipp Furche, Reinhart Ahlrichs, Patrick Weis, Christoph Jacob, Stefan Gilb, Thomas Bierweiler, Manfred M. Kappes

J. Chem. Phys. 117 (2002), 6982–6990