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Logo Institut für Physikalische und Theoretische Chemie der TU Braunschweig

Publications

2023

86: A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions

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

Preprint Version

85: Biased Borate Esterification during Nucleoside Phosphorylase-Catalyzed Reactions: Apparent Equilibrium Shifts and Kinetic Implications

Felix Kaspar, Felix Brandt, Sarah Westarp, Lea Eilert, Sebastian Kemper, Anke Kurreck, Peter Neubauer, Christoph R. Jacob, Anett Schallmey

Angew. Chem. Int. Ed. (2023), e202218492

Online VersionPreprint Version

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

Density-Based Many-Body-Expansion

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

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

Online Version Preprint Version

2022

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

Online VersionPreprint Version

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

Online VersionPreprint Version

Table of Contents Graphic: Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification
2021

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

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

Online Version Preprint Version

 

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

Online Version

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

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

Online Version Preprint Version

2020

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

Online Version PDF

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

Online Version Preprint Version

76: Forschen will gelernt sein

Felix Brandt, Mario Wolter, Christoph R. Jacob

Nachr. Chem. 68 (2020), 24–26

Online Version

75: Spin-State Dependence of Exchange-Correlation Holes

Spin-State Dependence of Exchange-Correlation Holes

Julia Brüggemann, Christoph R. Jacob

Faraday Discuss. 224 (2020), 56–78 

Online Version Preprint Version

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

Online Version Preprint Version

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

Daniel Schmitt-Monreal, Christoph R. Jacob

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

Online Version PDF

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

Online Version 

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

Online Version PDF

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

Online Version

2019

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

Anika Schulz, Christoph R. Jacob

J. Chem. Phys. 151 (2019), 131103

Online Version

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

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 

Online Version  Preprint Version PDF

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

Online Version PDF

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

Preprint Version Online Version

2018

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

Online Version PDF

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

Online Version

2017

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

Online Version

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

Online Version

2016

59: Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides

Pawel T. Panek, Christoph R. Jacob

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

Online Version PDF

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

Online Version

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)

Online Version PDF

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

Online Version PDF

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

Online Version PDF

54: How Open Is Commercial Scientific Software?

Christoph R. Jacob

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

Online Version PDF

2015

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

Online Version

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

Online Version PDF

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

Online VersionPDF

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

Online VersionPDF

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

Online Version

2014

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

Online VersionPDF

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

Online VersionPDF

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

Pawel T. Panek, Christoph R. Jacob

ChemPhysChem 15 (2014), 3365

Online VersionPDF

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

Online VersionPDF

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

Online Version

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

Online VersionPDF

42: Subsystem Density-Functional Theory

Christoph R. Jacob, Johannes Neugebauer

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

Online VersionPDF

2013

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

Online VersionPDF

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 bookPDF

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

Online VersionPDF

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 VersionPDF

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

Katharina Boguslawski, Christoph R. Jacob, Markus Reiher

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

Online VersionPDF ArXiv Preprint

37: Plasmons in Molecules

Stephan Bernadotte, Ferdinand Evers, Christoph R. Jacob

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

Online VersionPDF

2012

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

Online VersionArXiv Preprint

34: Spin in Density-Functional Theory

Christoph R. Jacob, Markus Reiher

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

Online VersionPDF 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

Online VersionPDF

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

Christoph R. Jacob

ChemPhysChem 13 (2012), 3231

Online VersionPDF

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

Online VersionPDF

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

Online VersionPDF

2011

29: Unambiguous optimization of effective potentials in finite basis sets

Christoph R. Jacob

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

Online VersionPDF

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

Christoph R. Jacob

ChemPhysChem 12 (2011), 3291–3306

Online VersionPDF

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

Online VersionPDF

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

Online VersionPDF

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 VersionPDF

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

Online VersionPyADF HomepagePDF

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

Thomas Weymuth, Christoph R. Jacob, Markus Reiher

ChemPhysChem 12 (2011), 1165–1175

Online VersionPDF

2010

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

Online VersionPDF

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

Online VersionPDF

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

Online VersionPDF

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

Online VersionPDF

2009

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

Online VersionPDF

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

Online VersionPDF

16: Localizing normal modes in large molecules

Christoph R. Jacob, Markus Reiher

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

Online VersionPDF

2008

15: Calculated Raman Optical Activity Signatures of Tryptophan Side Chains

Christoph R. Jacob, Sandra Luber, Markus Reiher

ChemPhysChem 9 (2008), 2177–2180

Online VersionPDF

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

Online VersionPDF

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

Online VersionPDF

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

Online VersionPDF

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

Online VersionPDF

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

Online VersionPDF

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

Online VersionPDF

2007

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

Online VersionPDF

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

Online VersionPDF

2006

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

Christoph R. Jacob, Lucas Visscher

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

Online VersionPDF

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

2005

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

Online VersionPDF

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

Online VersionPDF

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

Online VersionPDF

2002

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

Online VersionPDF

other

Frozen-Density Embedding

Christoph R. Jacob

Vrije Universiteit Amsterdam (2007)

Online Version

Posters
Felix Brandt, Christoph R. Jacob Point Charge Variation Analysis (PCVA) - A Simple and Reliable Approach for QM Region Construction in QM/MM Calculations Symposium on Theoretical Chemistry STC 2021 Würzburg/Online (Germany) September 2021
Mario Wolter, Felix Brandt, Christoph R. Jacob Computational Chemistry Research Lab Symposium on Theoretical Chemistry STC 2021 Würzburg/Online (Germany) September 2021
Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai Locally range-separated hybrid functionals from a gradient expansion of the exchange energy density Symposium on Theoretical Chemistry STC 2021 Würzburg/Online (Germany) September 2021
Julia Brüggemann, Maria Chekmeneva, Christoph R. Jacob Quantum-Chemical Calculation of Two-Dimensional Infrared Spectra Symposium on Theoretical Chemistry STC 2021 Würzburg/Online (Germany) September 2021
Julia Brüggemann, Christoph R. Jacob Spin-state Dependence of Exchange-Correlation Holes 9. Braunschweiger JungChemiker Tagung 2019 Braunschweig (Germany) October 2019
Mario Wolter, Ansgar E. Vorpahl, Kevin Focke, Christoph R. Jacob Vibrational Exciton Models for Biomolecules from Quantum Chemistry 9. Braunschweiger JungChemiker Tagung 2019 Braunschweig (Germany) October 2019
Tobias G. Bergmann, Christoph R. Jacob Uncertainty Quantification in Theoretical Spectroscopy 9. Braunschweiger JungChemiker Tagung 2019 Braunschweig (Germany) October 2019
Julia Brüggemann, Christoph R. Jacob Spin-state Dependence of Exchange-Correlation Holes Symposium on Theoretical Chemistry STC 2019 Rostock (Germany) September 2019
Felix Brandt, Mario Wolter, Anett Schallmey, Christoph R. Jacob Classical and Quantum Chemical Simulations for the Investigation of Mutational Effects on Enzymes - Halohydrin Dehalogenase G Symposium on Theoretical Chemistry STC 2019 Rostock (Germany) September 2019
Mario Wolter, Ansgar E. Vorpahl, Kevin Focke, Christoph R. Jacob Vibrational Exciton Models for Biomolecules from Quantum Chemistry Symposium on Theoretical Chemistry STC 2019 Rostock (Germany) September 2019
Tobias G. Bergmann, Christoph R. Jacob Uncertainty Quantification in Theoretical Spectroscopy Symposium on Theoretical Chemistry STC 2019 Rostock (Germany) September 2019
Julia Brüggemann, Christoph R. Jacob Spin-state Dependence of Exchange-Correlation Holes European Summerschool in Quantum Chemistry 2019 Torre Normanna (Italy) September 2019
Anika Schulz, Christoph R. Jacob Description of Intermolecular Charge Transfer with Subsystem Density-Functional Theory ACS National Meeting & Expo 2019 Orlando, FL (USA) April 2019
Daniel Schmitt-Monreal, Christoph R. Jacob Energies of Molecular Crystals from Many-Body Expansion embedded in fully self-consistent Frozen Density Symposium on Theoretical Chemistry STC 2018 Halle (Germany) September 2018
Michael Welzel, Christoph R. Jacob Complex scaling for one-dimensional model systems Symposium on Theoretical Chemistry STC 2018 Halle (Germany) September 2018
Anika Schulz, Christoph R. Jacob Description of Intermolecular Charge Transfer with Subsystem Density-Functional Theory Symposium on Theoretical Chemistry STC 2018 Halle (Germany) September 2018
Julian Rudolph, Mario Wolter, Daniel Schmitt-Monreal, Christoph R. Jacob Chemie 3D Tag der Lehre TU Braunschweig Braunschweig (Germany) June 2018
Julian Rudolph, Christoph R. Jacob Quantenchemische Berechnung zur Aufklärung des Mechanismus der selektiven katalytischen Reduktion von NOx 3. NFF-Doktorandentag Braunschweig (Germany) October 2017
Mario Wolter, Moritz von Looz, Henning Meyerhenke, Christoph R. Jacob Improved partitioning of biomolecules for quantum-chemical embedding calculations based on graph theory Congress of the World Association of Theoretical and Computational Chemists WATOC 2017 München (Germany) September 2017
Daniel Schmitt-Monreal, Julia Brüggemann, Christoph R. Jacob Energies of Molecular Crystals from Many-Body Expansion Combined with Frozen-Density Embedding Congress of the World Association of Theoretical and Computational Chemists WATOC 2017 München (Germany) September 2017
Konstantinos Sakellaris, Christoph R. Jacob FeNO2+ as a model system for spin-state energetics Congress of the World Association of Theoretical and Computational Chemists WATOC 2017 München (Germany) September 2017
Julian Rudolph, Christian A. Brauer, Christoph R. Jacob Computational study of the reaction mechanism of the SCR of NOx using copper(II)-zeolite catalyst SSZ-13 Congress of the World Association of Theoretical and Computational Chemists WATOC 2017 München (Germany) August 2017
Julian Rudolph, Mario Wolter, Daniel Schmitt-Monreal, Christoph R. Jacob Chemie 3D Tag der Lehre TU Braunschweig Braunschweig (Germany) May 2017
Michael Welzel, Christoph R. Jacob Complex Scaling 8. Braunschweiger JungChemiker Tagung 2017 Braunschweig (Germany) May 2017
Daniel Schmitt-Monreal, Mario Wolter, Christoph R. Jacob PA-6 on passivated Aluminum Surface Seminar on Modern Methods in Quantum Chemistry Mariapfarr (Austria) April 2017
Julian Rudolph, Christian-A. Brauer, Christoph R. Jacob Mechanistic insights into the selective catalytic reduction of nitrogen oxides Symposium on Theoretical Chemistry STC 2016 Bochum (Germany) September 2016
Konstantinos N. Sakellaris, Christoph R. Jacob Calculation of spin state energies in iron complexes: From point-charge models to heterocorroles Symposium on Theoretical Chemistry STC 2016 Bochum (Germany) September 2016
Tobias Günter, Dmitry E. Doronkin, Alexey Boubnov, Maria Casapu, Julian Rudolph, Christoph R. Jacob, Jan-Dierk Grunwald Operando X-ray absorption and emission spectroscopy to understand reaction mechanisms in NOx-removal catalysts Bunsentagung 2016 Rostock (Germany) May 2016
Julian Rudolph, Mario Wolter, Christoph R. Jacob Chemie 3D Tag der Lehre TU Braunschweig Braunschweig (Germany) May 2016
Mario Wolter, Henning Meyhenke, Christoph R. Jacob Improved partitioning of biomolecules for quantum-chemical embedding calculations Symposium on Theoretical Chemistry STC 2015 Potsdam (Germany) September 2015
Denis G. Artiukhin, Christoph R. Jacob, Johannes Neugebauer Excitation Energies from Frozen-Density Embedding with Accurate Embedding Potentials European Summer School in Quantum Chemistry 2015 Torre Normanna (Italy) September 2015
Julian Rudolph, Andrew J. Atkins, Christoph R. Jacob Quantum-Chemical Methods for the Calculation of Metal K-edge X-Ray Absorption Spectra: A Systematic Benchmark Study 16th International Conference of X-Ray Absorption Fine Structure Karlsruhe (Germany) August 2015
Pawel T. Panek, Christoph R. Jacob Efficient calculation of anharmonic vibrational spectra of large molecules with localized modes International Congress on Quantum Chemistry Beijing (China) June 2015
Albrecht Goez, Christoph R. Jacob, Johannes Neugebauer Density-Based Embedding for Photosynthetic Light-Harvesting Complexes CHAINS 2014 Veldhoven (Netherlands) November 2014
Matthew D. Kundrat, Andrew J. Atkins, Christoph R. Jacob Modelling Solvent Effects on X-ray Spectroscopy with Frozen-Density Embedding Congress of the World Association of Theoretical and Computational Chemists WATOC 2014 Santiago de Chile (Chile) October 2014
Albrecht Goez, Christoph R. Jacob, Johannes Neugebauer Density-Based Embedding for Photosynthetic Light-Harvesting Complexes Symposium on Theoretical Chemistry STC 2014 Wien (Austria) September 2014
Matthew D. Kundrat, Andrew J. Atkins, Christoph R. Jacob Modelling Solvent Effects on X-ray Spectroscopy with Frozen-Density Embedding Symposium on Theoretical Chemistry STC 2014 Wien (Austria) September 2014
Andrew J. Atkins, Christoph R. Jacob Higher-order oscillator strengths for electronic excitations Symposium on Theoretical Chemistry STC 2014 Wien (Austria) September 2014
Andrew J. Atkins, Christoph R. Jacob Higher-order oscillator strengths for electronic excitations ThUL Summer School on Actinide Chemistry Karlsruhe (Germany) June 2014
Matthew D. Kundrat, Andrew J. Atkins, Christoph R. Jacob Modelling Solvent Effects on X-ray Spectroscopy with Frozen-Density Embedding Bunsentagung 2014 Hamburg (Germany) May 2013
Matthew D. Kundrat, Christoph R. Jacob Towards the Description of Ground-State Charge Transfer at Organic Interfaces with Subsystem-DFT CECAM-Workshop “Density-Based Embedding for Multiscale Simulations“ Lausanne (Switzerland) March 2014
Pawel T. Panek, Christoph R. Jacob Local Modes for Theoretical Vibrational Spectroscopy Young Investigator Network (YIN) Day 2013 Karlsruhe (Germany) October 2013
Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob The chemical sensitivity of X-ray spectroscopy: High energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes Symposium on Theoretical Chemistry STC 2013 Erlangen (Germany) September 2013
Albrecht Goez, Christoph R. Jacob, Johannes Neugebauer Modelling Dynamic Effects on the Optical Properties of the FMO Protein with Sequential QM/MM Symposium on Theoretical Chemistry STC 2013 Erlangen (Germany) September 2013
Matthew D. Kundrat, Christoph R. Jacob Towards the Description of Ground-State Charge Transfer at Organic Interfaces with Subsystem-DFT Symposium on Theoretical Chemistry STC 2013 Erlangen (Germany) September 2013
Stephan Bernadotte, Ferdinand Evers, Christoph R. Jacob Plasmons in Molecules Symposium on Theoretical Chemistry STC 2013 Erlangen (Germany) September 2013
Danny Schlüns, Andreas W. Götz, Christoph R. Jacob, Mirko Franchini, Lucas Visscher, Johannes Neugebauer Analytical Gradients for Frozen Density Embedding in the ADF program package European Summerschool in Quantum Chemistry 2013 Torre Normanna (Italy) September 2013
Pawel Panek, Christoph R. Jacob Local Modes for Theoretical Vibrational Spectroscopy European Summerschool in Quantum Chemistry 2013 Torre Normanna (Italy) September 2013
Matthew D. Kundrat, Christoph R. Jacob Towards the Description of Ground-State Charge Transfer at Organic Interfaces with Subsystem-DFT DFT 2013 Durham (UK) September 2013
Andre S. P. Gomes, Christoph R. Jacob, Florent Real, Lucas Visscher, Valerie Vallet Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding DFT 2013 Durham (UK) September 2013
Andrew J. Atkins, Stephan Bernadotte, Christoph R. Jacob Origin-independent calculation of quadrupole intensities in X-ray spectroscopy Molecular Quantum Mechanics 2013 Lugano (Switzerland) June 2013
Katharina Boguslawski, Christoph R. Jacob, Markus Reiher Optimized Unrestricted Kohn–Sham Potentials from Ab Initio Spin Densities Molecular Quantum Mechanics 2013 Lugano (Switzerland) June 2013
Andre S. P. Gomes, Christoph R. Jacob, Florent Real, Lucas Visscher, Valerie Vallet Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding Molecular Quantum Mechanics 2013 Lugano (Switzerland) June 2013
Andrew J. Atkins, Stephan Bernadotte, Christoph R. Jacob Origin-independent calculation of quadrupole intensities in X-ray spectroscopy Bunsentagung 2013 Karlsruhe (Germany) May 2013
Matthew D. Kundrat, Christoph R. Jacob Modeling solvent effects on chiroptical response properties with frozen density embedding Bunsentagung 2013 Karlsruhe (Germany) May 2013
Pawel Panek, Christoph R. Jacob Analyzing vibrational spectra of polymers with localized modes Bunsentagung 2013 Karlsruhe (Germany) May 2013
Matthew D. Kundrat, Christoph R. Jacob Towards the Description of Ground-State Charge Transfer with DFT Seminar on Modern Methods in Quantum Chemistry Mariapfarr (Austria) February 2013
Pawel Panek, Christoph R. Jacob Automatic Assignment of Vibrations for Local Mode Analysis Seminar on Modern Methods in Quantum Chemistry Mariapfarr (Austria) February 2013
Stephan Bernadotte, Ferdinand Evers, Christoph R. Jacob Plasmonic Excitations in Molecules Symposium on Theoretical Chemistry STC 2012 Karlsruhe (Germany) September 2012
Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob Probing the electronic structure of ferrocene derivatives with high-resolution XANES spectroscopy Symposium on Theoretical Chemistry STC 2012 Karlsruhe (Germany) September 2012
Andre S. P. Gomes, Christoph R. Jacob, Florent Real, Lucas Visscher, Valerie Vallet Modeling the Spectra of Heavy Elements in Condensed Phase Using WFT-in-DFT and DFT-in-DFT Embedding Symposium on Theoretical Chemistry STC 2012 Karlsruhe (Germany) September 2012
Christoph R. Jacob Unambiguous Optimization of Effective Potentials in Finite Basis Sets 14th International Congress on Quantum Chemistry (ICQC) Boulder, CO (USA) June 2012
Christoph R. Jacob, Markus Reiher Spin in Density-Functional Theory Low-scaling and Unconventional Electronic Structure Techniques (LUEST) Telluride, CO (USA) June 2012
Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob Probing the Electronic Structure of Ferrocene Derivatives with X-Ray Absorption Spectroscopy Seminar on Modern Methods in Quantum Chemistry Mariapfarr (Austria) March 2012
Stephan Bernadotte, Christoph R. Jacob Identifying Plasmons in Molecular Response Calculations Winter School in Theoretical Chemistry Helsinki (Finnland) December 2011
Karin Kiewisch, Christoph R. Jacob, Lucas Visscher Quantum-Mechanical Electron Densities of Proteins from Subsystem Density Functional Theory Calculations CHAINS 2011 Utrecht (Netherlands) November 2011
Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob Understanding the X-Ray Absorption Spectra of Ferrocene Derivatives with TD-DFT Calculations European Summerschool in Quantum Chemistry 2011 Torre Normanna (Italy) September 2011
Thomas Weymuth, Christoph R. Jacob, Markus Reiher Can Raman Optical Activity Discriminate Between Different Types of β-Turns? Swiss Chemical Society (SCS) Fall Meeting Lausanne (Switzerland) September 2011
Thomas Weymuth, Stephan Schenk, Christoph R. Jacob, Carmen Herrmann, Moritz P. Haag, Sandra Luber, Johannes Neugebauer, Markus Reiher MoViPac: Efficient Calculation and Analysis of Vibrational Spectra Symposium on Theoretical Chemistry STC 2011 Sursee (Switzerland) August 2011
Karin Kiewisch, Christoph R. Jacob, Lucas Visscher Quantum Mechanical Protein Densities from Subsystem Quantum Chemistry WATOC 2011 Santiago de Compostella (Spanien) July 2011
Thomas Weymuth, Christoph R. Jacob, Markus Reiher Can Raman Optical Activity Discriminate Between Different Types of β-Turns? WATOC 2011 Santiago de Compostella (Spanien) July 2011
Florian Schinle, Oliver Hampe, Christoph R. Jacob, Matthias Vonderach, Patrick Weis, Jean-François Greisch, Manfred M. Kappes IR-MPD spectroscopy and ion mobility measurements of deprotonated Leucine Enkephalin Bunsentagung 2011 Berlin (Germany) June 2011
Karin Kiewisch, Christoph R. Jacob, Lucas Visscher Quantum Mechanical Protein Densities from Subsystem Quantum Chemistry NWO workshop: Spectroscopy and Theoretical Chemistry Veldhoven (Netherlands) March 2011
Andrew J. Atkins, Matthias Bauer, Christoph R. Jacob Calculation of X-Ray Absorption Spectra of Ferrocene Derivatives Seminar on Modern Methods in Quantum Chemistry Mariapfarr (Austria) March 2011
Florian Schinle, Oliver Hampe, Christoph R. Jacob, Matthias Vonderach, Patrick Weis, Jean-François Greisch, Manfred M. Kappes IR-MPD spectroscopy and ion mobility measurements of deprotonated Leucine Enkephalin Gordon Research Conference Gaseous Ions: Structures, Energetics & Reactions Galveston, TX (USA) February 2011
Thomas Weymuth, Christoph R. Jacob, Markus Reiher Can Raman Optical Activity Discriminate Between Different Types of β-Turns? C4 Workshop, IBM Research Rüschlikon (Switzerland) January 2011
Christoph R. Jacob, Karin Kiewisch, Lucas Visscher A subsystem density-functional theory approach for the quantum chemical treatment of proteins Pacifichem 2010 Symposium "Challenges and Solutions to Accurate Calculations on Large Molecular Systems" Honolulu, HI (USA) December 2010
Christoph R. Jacob, Sandra Luber, Markus Reiher Localized Vibrations as a Tool for Understanding Spectra of Biomolecules Symposium on Theoretical Chemistry STC 2010 Münster (Germany) September 2010
Thomas Weymuth, Christoph R. Jacob, Markus Reiher Can Raman Optical Activity Discriminate Between Different Types of β-Turns? Symposium on Theoretical Chemistry STC 2010 Münster (Germany) September 2010
Samuel Fux, Christoph R. Jacob, Johannes Neugebauer, Lucas Visscher, Markus Reiher Reconstructing the Exact Embedding Potential in Frozen-Density Embedding Swiss Chemical Society (SCS) Fall Meeting Zurich (Switzerland) September 2010
Katharina Boguslawski, Christoph R. Jacob, Markus Reiher Can DFT accurately predict the spin-density distributions in iron nitrosyl complexes? Swiss Chemical Society (SCS) Fall Meeting Zurich (Switzerland) September 2010
Samuel Fux, Christoph R. Jacob, Johannes Neugebauer, Lucas Visscher, Markus Reiher Reconstructing the Exact Embedding Potential in Frozen-Density Embedding Gordon Research Conference: Electron Distribution & Chemical Bonding South Hadley, MA (USA) July 2010
Christoph R. Jacob How Can Quantum Chemistry Contribute to Understanding the Chemical Compass of Avian Magnetoreception? Lorentz Workshop "Quantum Measurement and Chemical Spin Dynamics" Leiden (Netherlands) March 2010
Christoph R. Jacob, Markus Reiher The Kohn-Sham Potential in Restricted and Unrestricted Spin-DFT DFT 2009 Lyon (France) September 2009
Andre S. P. Gomes, Christoph R. Jacob, Florent Real, Lucas Visscher, Valerie Vallet Using WFT-in-DFT and DFT-in-DFT Embedding to Model Actinide Spectra in Condensed Phase DFT 2009 Lyon (France) September 2009
Samuel Fux Karin Kiewisch, Christoph R. Jacob, Johannes Neugebauer, Markus Reiher Frozen-density Embedding: Testing the Accuracy of Present-day Kinetic-energy Density Functionals European Summerschool in Quantum Chemistry 2009 Torre Normanna (Italy) September 2009
Christoph R. Jacob, Sandra Luber, Markus Reiher Analysis of Vibrational Spectra of Polypeptides in Terms of Localized Vibrations 13th International Congress of Quantum Chemistry (ICQC) Helsinki (Finnland) June 2009
Christoph R. Jacob, Sandra Luber, Markus Reiher Raman Optical Activity Signatures of Secondary Structure Elements in Polypeptides from Quantum Chemical Calculations Holland Research School of Molecular Chemistry (HRSMC) Symposium    
Talks
Anharmonic Theoretical Vibrational Spectroscopy for Large (and Small) Molecules Indo-German Meeting on ‘Molecular Interactions in Cellular Environments as Basis for Biomimetic Approaches’ Chandigarh/Kasauli (India) October 2018
Efficient Calculation of Anharmonic Vibrational Spectra with Localized Modes Conference on ‘Anharmonicity in Medium-Sized Molecules and Clusters’ (AMOC 2018) Budapest (Ungarn) April 2018
Quantum-Chemical Method and Software Development @ TU Braunschweig ADF Developers Meeting, Vrije Universiteit Amsterdam Amsterdam (Netherlands) March 2018
Complex scaling for one-dimensional model systems Seminar on Modern Methods in Quantum Chemistry Mariapfarr (Austria) February 2018
Origin-Independent Calculation of Quadrupole Intensities in X-ray Spectroscopy Workshop on Fundamental Aspects of X-Ray Spectroscopy Utrecht (Netherlands) October 2017
Anharmonic Theoretical Vibrational Spectroscopy with Localized Modes Kolloquium für Physikalische Chemie, ETH Zürich Zürich (Switzerland) April 2017
Understanding Spin in DFT with Simple Model Systems Seminar für Theoretische Chemie, ETH Zürich Zürich (Switzerland) April 2017
Spin in Density-Functional Theory Workshop on Spin in Quantum Chemistry Braunschweig (Germany) February 2017
Quantenchemie für komplexe Moleküle und Materialien: Von theoretischer Spektroskopie zu maßgeschneiderten Eigenschaften Fakultät Chemie und Lebensmittelchemie, Technische Universität Dresden Dresden (Germany) January 2017
Theoretical Anharmonic Vibrational Spectroscopy with Localized Modes 2nd General Meeting of the COST action "Molecules in Motion (MOLIM)" Dubrovnik (Croatia) October 2016
Theoretical Spectroscopy of Complex Chemical Systems Molekülphysik-Seminar, DESY Hamburg (Germany) June 2016
Moleküle und Materialien aus dem Computer – Wie theoretische Methoden die Chemie verändern Antrittsvorlesung, TU Braunschweig Braunschweig (Germany) May 2016
Subsystem Quantum Chemistry for Molecular Materials Seminar des SFB ViCoM, Universität Wien Wien (Austria) May 2016
Theoretical Vibrational Spectroscopy with Local Modes Seminar für Theoretische Chemie, Universität Linköping Linköping (Sweden) February 2016
Subsystem Quantum Chemistry for Molecular Materials Seminar für Theoretische Chemie, Universität Ulm Ulm (Germany) February 2016
Theoretical Spectroscopy of Complex Chemical Systems GDCh-Kolloquium, Universität Paderborn Paderborn (Germany) January 2016
Identifying plasmons in molecular quantum-chemical calculations Pacifichem 2015, Symposium on 'Challenges in Plasmonic Photochemistry' Honolulu, HI (USA) December 2015
X-ray spectra of iron complexes: A challenge for quantum chemistry Pacifichem 2015, Symposium on 'Computational Modeling of d- and f-Block Chemistry: Challenges and Opportunities' Honolulu, HI (USA) December 2015
Efficient calculation of anharmonic vibrational spectra using localized modes Pacifichem 2015, Symposium on 'New Insights from Quantum Dynamics and ab initio Potentials in High Dimensional Systems' Honolulu, HI (USA) December 2015
Density-Functional Theory for Complex Chemical Systems Seminar für Theoretische Chemie, Philipps-Universität Marburg Marburg (Germany) November 2015
Identifying plasmons in molecular quantum-chemical calculations CECAM-Workshop Computational Plasmonics Lausanne (Switzerland) November 2015
Subsystem Quantum Chemistry for Molecular Materials Theoretical Challenges in Organic Electronics Heidelberg (Germany) October 2015
Mechanistic insights into the selective catalytic reduction of NO from X-ray spectroscopy 2nd Joint Seminar on Purpose-Driven Quantum Chemistry Bödefeld (Germany) September 2015
Subsystem Quantum Chemistry for Modelling Nanomaterials Advances in Modeling of Nanomaterials (ICQC-Satellite Meeting) Hefei (China) June 2015
Python Scripting for Quantum Chemistry Novel Tools in Computational Chemistry Coding (NTC3) Workshop, Rutgers University Newark, NJ (USA) April 2015
Theoretical Vibrational Spectroscopy with Local Modes Special Chemistry Departement Seminar, Rutgers University Newark, NJ (USA) April 2015
Wavefunction in Density-Functional Theory Embedding: Progress and Challenges Seminar on Modern Methods in Quantum Chemistry Mariapfarr (Austria) February 2015
Subsystem and Embedding Methods for Quantum Chemistry Seminar für Theoretische Chemie, Heinrich-Heine-Universität Düsseldorf (Germany) January 2015
Theoretical Vibrational Spectroscopy with Local Modes Seminar für Theoretische Chemie, Universität Heidelberg Heidelberg (Germany) January 2015
Theoretische Chemie komplexer chemischer Systeme Seminar des Instituts für Physikalische und Theoretische Chemie, TU Braunschweig Braunschweig (Germany) November 2014
Theoretical Spectroscopy of Complex Chemical Systems (Hellmann-Preisträger-Vortrag) Symposium für Theoretische Chemie (STC2014) Wien (Austria) September 2014
Efficient calculation of anharmonic vibrational spectra with local modes Seminar on Purpose-Driven Quantum Chemistry Kleedorf (Germany) August 2014
Spin in density-functional theory (Tutorial lecture) Seminar on Purpose-Driven Quantum Chemistry Kleedorf (Germany) August 2014
Efficient calculation of anharmonic vibrational spectra with local modes Bunsentagung 2014 Hamburg (Germany) May 2014
Theoretische Chemie komplexer chemischer Systeme (Antrittsvorlesung) Kolloquium für Physikalische Chemie, Karlsruher Institut für Technology Karlsruhe (Germany) May 2014
X-Ray Spectroscopy with ADF ADF Developers Meeting, Vrije Universiteit Amsterdam Amsterdam (Netherlands) February 2014
PyADF – A Scripting Framework for Multiscale Quantum Chemistry ADF Developers Meeting, Vrije Universiteit Amsterdam Amsterdam (Netherlands) February 2014
Subsystem and Embedding Methods for Quantum Chemistry? Seminar für Theoretische Chemie, Humboldt-Universität Berlin Berlin (Germany) February 2014
Gibt es Quanteneffekte in biologischen Systemen? Workshop des “Förderverein Chemie- Olympiade e.V. (FChO)“ Münster (Germany) January 2014
Theoretical Spectroscopy of Transition Metal Complexes Seminar für Theoretische Chemie, Universität Bonn Bonn (Germany) January 2014
Gibt es Quanteneffekte in biologischen Systemen? Habilitationskolloquium, Karlsruher Institut für Technologie Karlsruhe (Germany) December 2013
Theoretical Spectroscopy of Complex Chemical Systems Departement Chemie, KU Leuven Leuven (Belgien) December 2013
Subsystem and Embedding Methods for Quantum Chemistry Seminar für Theoretische Chemie, Universität Potsdam Potsdam (Germany) November 2013
PyADF - A Scripting Framework for Multiscale Quantum Chemistry Seminar für Theoretische Chemie, ETH Zürich Zürich (Switzerland) November 2013
Identifying Plasmonic Excitations in Molecules Excited States and Complex Environments ESCE-2013 Münster (Germany) October 2013
What's New in Subsystem DFT? Workshop "DFT-based Multilayer Methods for Nanoscale System" Leiden (Netherlands) August 2013
Theoretical Vibrational Spectroscopy with Localized Modes Vibrational Dynamics 2013 Telluride, CO (USA) July 2013
Identifying Plasmonic Excitations in Molecules Molecular Quantum Mechanics 2013 Lugano (Switzerland) June 2013
Quantenchemie für komplexe (bio-)molekulare Systeme Fakultät für Lebenswissenschaften, Technische Universität Braunschweig Braunschweig (Germany) May 2013
Origin-independent calculation of quadrupole intensities in X-ray spectroscopy CODECS-COST Workshop Madrid (Spain) April 2013
Theoretisch Spektroskopie komplexer chemischer Systeme Fakultät Chemie, Universität Stuttgart Stuttgart (Germany) April 2013
Subsystem and Embedding Methods for Quantum Chemistry Seminar für Theoretische Chemie, Universität Heidelberg Heidelberg (Germany) December 2012
Plasmons in Molecules Seminar für Theoretische Chemie, Vrije Universiteit Amsterdam Netherlands (Amsterdam) November 2012
Reconstruction Methods for the Analysis of Entangled Quantum Systems Kolloquium für Physikalische Chemie, Karlsruher Institut für Technologie Karlsruhe (Germany) October 2012
Theoretical Vibrational Spectroscopy with Local Modes CECAM-Workshop "Vibrational Optical Activity" Pisa (Italy) September 2012
Subsystem quantum chemistry for describing contacts to and within molecules Workshop "Contacts to and within Molecules" Hamburg (Germany) September 2012
Quantum Chemistry for Complex Systems Seminar für Theoretische Chemie, TU Braunschweig Braunschweig (Germany) July 2012
Plasmonic Excitations in Molecules Söllerhaus-Seminar Hirschegg (Austria) July 2012
Unraveling biomolecular structure with vibrational spectroscopy and quantum chemistry Bunsentagung 2012 Leipzig (Germany) May 2012
Unraveling biomolecular structure with vibrational spectroscopy and quantum chemistry CODECS-COST Workshop Porto (Portugal) May 2012
Spin states and spin density in density-functional theory Seminar on Modern Methods in Quantum Chemistry Mariapfarr (Austria) March 2012
Theoretische Spektroskopie komplexer Moleküle und Materialien Fakultät für Chemie und Geowissenschaften, Friedrich-Schiller-Universität Jena Jena (Germany) February 2012
Optimization of effective potentials for subsystem quantum chemistry Theoretical Chemistry Seminar, Université Louis Pasteur Strasburg (France) December 2011
Optimization of effective potentials for subsystem quantum chemistry Seminar der Theoretischen Chemie und des Computer Chemie Centrum Erlangen (Germany) November 2011
Subsystem and embedding methods for quantum chemistry Theoretisch-Chemisches Kolloquium, Ruhr-Universität Bochum Bochum (Germany) November 2011
Unambiguous optimization of effective potentials in finite basis sets Symposium on Theoretical Chemistry Sursee (Switzerland) August 2011
Subsystem-Quantenchemie für komplexe Moleküle und Materialien Institut für Chemie, Martin-Luther-Universität Halle Halle an der Saale (Germany) June 2011
Unambiguous optimization of effective potentials in finite basis sets European Seminar on Computational Methods in Quantum Chemistry (ESCMQC) Oslo (Norway) June 2011
PyADF - A scripting framework for multiscale quantum chemistry DIRAC developers meeting Odense (Denmark) May 2011
Optimization of effective potentials in finite basis sets Seminar on Modern Methods in Quantum Chemistry Mariapfarr (Austria) March 2011
Subsystem and embedding methods in quantum chemistry Seminar of the Institute for Nanotechnology, KIT Campus Nord Karlsruhe (Germany) February 2011
Subsystem quantum chemistry: Developing methods for solids and surfaces Theoretical Chemistry Seminar, Phillips-Universität Marburg Marburg (Germany) January 2011
Towards frozen-density embedding for subsystems connected by covalent bonds Pacifichem 2010, Symposium on "Orbital-Free Density-Functional Theory and its Applications to Large-Scale Materials Simulations" Honolulu, HI (USA) December 2010
Localized vibrations as a tool for understanding spectra of biomolecules Theoretical Chemistry Seminar, Leiden University Leiden (Netherlands) October 2010
Towards a subsystem DFT description of covalent bonds Swiss Chemical Society (SCS) Fall Meeting (eingeladener Vortrag) Zürich (Switzerland) September 2010
Towards frozen-density embedding for subsystems connected by covalent bonds ACS Fall Meeting, Symposium on "Challenges for Density Functional Theory" Boston, MA (USA) August 2010
Analysis of vibrational spectra of polypeptides in terms of localized vibrations ACS Fall Meeting, Division of Computers in Chemistry Boston, MA (USA) August 2010
Towards a subsystem DFT description of covalent bonds Theoretical Chemistry Seminar, Karlsruher Institut für Technologie Karlsruhe (Germany) May 2010
Localized vibrations as a tool for understanding spectra of biomolecules Theoretical Chemistry Seminar, VU University Amsterdam Amsterdam (Netherlands) November 2009
Localized vibrations as a tool for understanding spectra of biomolecules Physical Chemistry Kolloquium, ETH Zürich Zürich (Switzerland) October 2009
Subsystem Approaches for Quantum Chemistry Center for Functional Nanostructures (CFN) Karlsruhe (Germany) September 2009
Analysis of vibrational spectra of polypeptides in terms of localized vibrations Swiss Chemical Society (SCS) Fall Meeting Lausanne (Switzerland) September 2009
Understanding the Raman Optical Activity Spectra of Polypeptides with Localized Vibrations Molecular Properties '09 (ICQC 2009 Satellite Symposium) Oslo (Norway) June 2009
Frozen-Density Embedding - from Small Complexes to Proteins (Dick-Stufkens Price Lecture 2008) Holland Research School of Molecular Chemistry (HRSMC) Symposium Amsterdam (Netherlands) November 2008
Raman Optical Activity Signatures of Secondary Structure Elements in Polypeptides from Quantum Chemical Calculations First International Conference on Vibrational Optical Activity Manchester (UK) August 2008
A Subsystem DFT approach for the quantum chemical treatment of proteins Theoretical Chemistry Seminar ETH Zürich Zürich (Switzerland) April 2008
Calculation of Solvent Effects Using Frozen Density-Embedding Amsterdam Center for Multiscale Modeling (ACMM) Kick-off Meeting Amsterdam (Netherlands) June 2007
Calculation of Solvent Effects on NMR Chemical Shifts Using Frozen Density-Embedding NWO workshop: Spectroscopy and Theoretical Chemistry Lunteren (Netherlands) February 2007
Calculation of NMR Chemical Shifts Using Frozen Density-Embedding Theoretical Chemistry Seminar, ETH Zürich Zürich (Switzerland) October 2006
Frozen-Density Embedding as an Efficient Method for Modeling Solvent Effects on Molecular Properties ACS Fall National Meeting, Division of Computers in Chemistry San Francisco, CA (USA) September 2006
Modeling Solvent Effects on Molecular Properties DIRAC developers meeting Odense (Denmark) August 2006
Relativistische Quantenchemie oder: Wofür brauchen Chemiker die Relativitätstheorie? Deutsch-Switzerlander Workshop des Förderverein Chemie-Olympiade e.V. (FChO) Zürich (Switzerland) January 2006
The "DFT in DFT" and "ab initio in DFT" embedding methods DIRAC developers meeting Odense (Denmark) August 2005
What are Theoretical Chemists Doing all Day? Internationaler Workshop des Förderverein Chemie-Olympiade e.V. (FChO) Maynz (Germany) January 2005
Implementation of "DFT in DFT" in the DIRAC program package Université Louis Pasteur, Theoretical Chemistry Seminar  Strasbourg (France) December 2004
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