Christoph Jacob

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Technische Universität Braunschweig

Germany

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Recent Grants

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Vibrations – Research Software for the Quantum-Chemical Calculation of Anharmonic Vibrational Spectra

Open Date: 2021-01-01

Close Date:

Grant: Close

SURESOFT- A Framework for Sustainable Research Software Development and Deployment

Open Date: 2020-01-01

Close Date:

Grant: Close

Computation of Resonant Inelastic X-Ray Scattering in the condensed phase across the whole periodic table

Open Date: 2019-01-01

Close Date:

Grant: Close

Vibrational Exciton Models for Biomolecules from Quantum Chemistry

Open Date: 2015-01-01

Close Date:

Grant: Close

Development of efficient quantum chemical methods for vibrational Raman optical activity spectroscopy of biomolecules

Open Date: 2008-03-01

Close Date: 2010-06-11

Articles (19)

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2025

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2023

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2022

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2022

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2021

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2021

Collaborators (5)

Jessica A. Martinez B.

Teaching Assistant

Rutgers University

UNITED STATES

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Peter Neubauer

Professor

TU Berlin

GERMANY

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Sebastian Kemper

Technische Universität Berlin

GERMANY

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Anett Schallmey

Technische Universität Braunschweig

GERMANY

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Mario Wolter

Technische Universität Braunschweig

GERMANY

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Christoph Jacob

Research Interests

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Recent Grants

Articles (19)

The density-based many-body expansion for poly-peptides and proteins

Nucleoside Phosphorylases make N7-xanthosine

Interoperable workflows by exchanging grid-based data between quantum-chemical program packages

Subsystem density‐functional theory (update)

Protein–Ligand Interaction Energies from Quantum-Chemical Fragmentation Methods: Upgrading the MFCC-Scheme with Many-Body Contributions

Biocatalytic Ether Lipid Synthesis by an Archaeal Glycerolprenylase

Biocatalytic Ether Lipid Synthesis by an Archaeal Glycerolprenylase

A simple and consistent quantum‐chemical fragmentation scheme for proteins that includes two‐body contributions

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

Biased Borate Esterification during Nucleoside Phosphorylase‐Catalyzed Reactions: Apparent Equilibrium Shifts and Kinetic Implications**

Einseitige Borat‐Veresterung während enzymatischer Nukleosid‐phosphorolyse: Scheinbare Gleichgewichtsverschiebungen und kinetische Auswirkungen**

Efficient automatic construction of atom-economical QM regions with point-charge variation analysis

Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes

Coupled-Cluster Density-Based Many-Body Expansion

Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra

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

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

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

Electrocatalytic Activation of Donor–Acceptor Cyclopropanes and Cyclobutanes: An Alternative C(sp 3 )−C(sp 3 ) Cleavage Mode

Collaborators (5)

Jessica A. Martinez B.

Peter Neubauer

Sebastian Kemper

Anett Schallmey

Mario Wolter

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