List of works - Christoph R. Jacob

A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure ⬇️

scientific article published on August 19, 2010

A flexible implementation of frozen-density embedding for use in multilevel simulations

scientific article

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

scientific article published on 14 December 2020

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

scientific article published on 01 April 2008

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

article by Samuel Fux et al published 28 April 2010 in Journal of Chemical Physics

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

article

Analysis of Vibrational Raman Optical Activity Signatures of the (TG)Nand (GG)NConformations of Isotactic Polypropylene Chains in Terms of Localized Modes

article

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

article

Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations

scientific article

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

article

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.

scientific article

Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides

scientific article published on 29 July 2016

Better Partitions of Protein Graphs for Subsystem Quantum Chemistry ⬇️

scientific article published in 2016

Calculated Raman optical activity signatures of tryptophan side chains

scientific article published in October 2008

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

scientific article

Calculation of nuclear magnetic resonance shieldings using frozen-density embedding

scientific article published in November 2006

Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes

article

Challenges for large scale simulation: general discussion

scientific article published on 23 November 2020

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

article

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NO x : Fe- versus Cu-Exchanged Zeolite Catalysts.

scientific article published in May 2019

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- Versus Cu-Doped Zeolite Catalysts

scientific article published on 4 March 2019

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- Versus Cu-Doped Zeolite Catalysts

scientific article published on 2 January 2019

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

scientific article published on 01 July 2021

Description of intermolecular charge transfer with subsystem density-functional theory

scientific article published on 01 October 2019

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

scientific article published in August 2017

Efficient Calculation of Anharmonic Vibrational Spectra of Large Molecules with Localized Modes

scientific article published on 30 July 2014

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

scientific article published on 03 March 2020

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

scientific article published on 11 March 2014

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

scientific article published on 01 June 2007

Excitation energies from frozen-density embedding with accurate embedding potentials

scientific article published in June 2015

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

scientific article published in 2015

How Open Is Commercial Scientific Software?

scientific article published on 21 January 2016

Identification of Plasmons in Molecules with Scaled Ab Initio Approaches

scientific article published on 19 October 2015

Identifying Protein β-Turns with Vibrational Raman Optical Activity ⬇️

scientific article published on March 22, 2011

Ion Mobility Spectrometry, Infrared Dissociation Spectroscopy, and ab Initio Computations toward Structural Characterization of the Deprotonated Leucine-Enkephalin Peptide Anion in the Gas Phase

scientific article published on 19 June 2014

Localizing normal modes in large molecules

scientific article published in February 2009

M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

scientific article

Methanol-induced change of the mechanism of the temperature- and pressure-induced collapse ofN-Substituted acrylamide copolymers

article

Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities

NMR solvent shifts of acetonitrile from frozen density embedding calculations

scientific article

New density-functional approximations and beyond: general discussion

scientific article published on 24 November 2020

No need for external orthogonality in subsystem density-functional theory

scientific article published on 15 February 2016

Nuclear quadrupole moment of La139 from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaI

scientific article published on 01 November 2007

On the Choice of Coordinates in Anharmonic Theoretical Vibrational Spectroscopy

scientific article published on 29 November 2018

On the Choice of Coordinates in Anharmonic Theoretical Vibrational Spectroscopy

scientific article published on 5 November 2018

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

scientific article published on 28 April 2016

On the choice of coordinates in anharmonic theoretical vibrational spectroscopy: Harmonic vs. anharmonic coupling in vibrational configuration interaction

scientific article published on 7 February 2019

Optimized unrestricted Kohn–Sham potentials from ab initio spin densities ⬇️

scientific article published on January 28, 2013

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

scientific article published in November 2005

Origin-independent calculation of quadrupole intensities in X-ray spectroscopy

scientific article published on 28 November 2012

Plasmons in Molecules

scientific article published on 22 January 2013

Plasmons in molecules: Microscopic characterization based on orbital transitions and momentum conservation

scientific article published on 14 September 2014

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

scientific article published on 25 March 2019

Probing the Electronic Structure of Substituted Ferrocenes with High-Resolution XANES Spectroscopy

scientific article published on 3 May 2012

PyADF--a scripting framework for multiscale quantum chemistry

scientific article

QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry

scientific article published on 01 July 2019

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

scientific article published on 5 April 2013

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

scientific article published in 2012

Raman Optical Activity Study of the Signatures Associated to (TG)[sub N] and (GG)[sub N] Conformations of Isotactic Polypropylene Chains using Mode Localization Method

scientific article published in 2010

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)]

article

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

scientific article published in 2018

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

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

scientific article published on 16 August 2018

Selective catalytic reduction of NO over Fe-ZSM-5: mechanistic insights by operando HERFD-XANES and valence-to-core X-ray emission spectroscopy

scientific article published on 4 September 2014

Simulation of FRET dyes allows quantitative comparison against experimental data.

scientific article published in March 2018

Spin in density-functional theory

article published in 2012

Spin-state dependence of exchange-correlation holes

scientific article published on 11 September 2020

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

scientific article published in 2015

Subsystem density-functional theory

scientific article

Systematic Partitioning of Proteins for Quantum-Chemical Fragmentation Methods Using Graph Algorithms

scientific article published on 17 February 2021

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

scientific article published on 10 March 2022

The DIRAC code for relativistic molecular calculations

scientific article published on 01 May 2020

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

scientific article published on 28 March 2008

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

scientific article published on 12 April 2013

The quadrupole moment of the 3∕2+ nuclear ground state of Au197 from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state

scientific article published on 22 March 2005

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

article

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

scientific article published on 01 January 2010

Theoretical Study of the Raman Optical Activity Spectra of 310‐Helical Polypeptides ⬇️

scientific article published on November 3, 2011

Towards advanced structural analysis of iron oxide clusters on the surface of γ-Al 2 O 3 using EXAFS

scientific article published in November 2016

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

scientific article published in September 2013

Unambiguous optimization of effective potentials in finite basis sets

scientific article published on 28 December 2011

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

scientific article published on 26 August 2017

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

scientific article published in December 2009

List of works by Christoph R. Jacob

A Local-Mode Model for Understanding the Dependence of the Extended Amide III Vibrations on Protein Secondary Structure ⬇️

A flexible implementation of frozen-density embedding for use in multilevel simulations

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

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

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

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

Analysis of Vibrational Raman Optical Activity Signatures of the (TG)Nand (GG)NConformations of Isotactic Polypropylene Chains in Terms of Localized Modes

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

Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations

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

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program.

Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides

Better Partitions of Protein Graphs for Subsystem Quantum Chemistry ⬇️

Calculated Raman optical activity signatures of tryptophan side chains

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

Calculation of nuclear magnetic resonance shieldings using frozen-density embedding

Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes

Challenges for large scale simulation: general discussion

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

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NO x : Fe- versus Cu-Exchanged Zeolite Catalysts.

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- Versus Cu-Doped Zeolite Catalysts

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- Versus Cu-Doped Zeolite Catalysts

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- Versus Cu-Doped Zeolite Catalysts

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

Description of intermolecular charge transfer with subsystem density-functional theory

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

Efficient Calculation of Anharmonic Vibrational Spectra of Large Molecules with Localized Modes

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

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

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

Excitation energies from frozen-density embedding with accurate embedding potentials

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

How Open Is Commercial Scientific Software?

Identification of Plasmons in Molecules with Scaled Ab Initio Approaches

Identifying Protein β-Turns with Vibrational Raman Optical Activity ⬇️

Ion Mobility Spectrometry, Infrared Dissociation Spectroscopy, and ab Initio Computations toward Structural Characterization of the Deprotonated Leucine-Enkephalin Peptide Anion in the Gas Phase

Localizing normal modes in large molecules

M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations

Methanol-induced change of the mechanism of the temperature- and pressure-induced collapse ofN-Substituted acrylamide copolymers

Modeling environment effects on pigment site energies: Frozen density embedding with fully quantum-chemical protein densities

NMR solvent shifts of acetonitrile from frozen density embedding calculations

New density-functional approximations and beyond: general discussion

No need for external orthogonality in subsystem density-functional theory

Nuclear quadrupole moment of La139 from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaI

On the Choice of Coordinates in Anharmonic Theoretical Vibrational Spectroscopy

On the Choice of Coordinates in Anharmonic Theoretical Vibrational Spectroscopy

On the Choice of Coordinates in Anharmonic Theoretical Vibrational Spectroscopy

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

On the choice of coordinates in anharmonic theoretical vibrational spectroscopy: Harmonic vs. anharmonic coupling in vibrational configuration interaction

Optimized unrestricted Kohn–Sham potentials from ab initio spin densities ⬇️

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

Origin-independent calculation of quadrupole intensities in X-ray spectroscopy

Plasmons in Molecules

Plasmons in molecules: Microscopic characterization based on orbital transitions and momentum conservation

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

Probing the Electronic Structure of Substituted Ferrocenes with High-Resolution XANES Spectroscopy

PyADF--a scripting framework for multiscale quantum chemistry

QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry

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

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

Raman Optical Activity Study of the Signatures Associated to (TG)[sub N] and (GG)[sub N] Conformations of Isotactic Polypropylene Chains using Mode Localization Method

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)]

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

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

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

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

Selective catalytic reduction of NO over Fe-ZSM-5: mechanistic insights by operando HERFD-XANES and valence-to-core X-ray emission spectroscopy

Simulation of FRET dyes allows quantitative comparison against experimental data.

Spin in density-functional theory

Spin-state dependence of exchange-correlation holes

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

Subsystem density-functional theory

Systematic Partitioning of Proteins for Quantum-Chemical Fragmentation Methods Using Graph Algorithms

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

The DIRAC code for relativistic molecular calculations

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

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

The quadrupole moment of the 3∕2+ nuclear ground state of Au197 from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state

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