Christoph R Jacob

ResearcherID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 27

Top Topics

Density Functional Theory

Energy Transfer

Metal Organic Framework

Top Venues

The Journal of chemical physics

Physical chemistry chemical physics : PCCP

Journal of chemical theory and computation

Nature communications

This page only lists publications with an associated author ORCID identifier.

Publications

Sarah Westarp, Felix Brandt, Lena Neumair, Christina Betz, Amin Dagane, Sebastian Kemper, Christoph R Jacob, Peter Neubauer, Anke Wagner, Felix Kaspar
Nucleoside Phosphorylases make N7-xanthosine. Nature communications 15 (1) (2024)
Sarah Westarp, Felix Brandt, Lena Neumair, Christina Betz, Amin Dagane, Sebastian Kemper, Christoph R Jacob, Peter Neubauer, Anke Wagner, Felix Kaspar
Nucleoside Phosphorylases make N7-xanthosine. Nature communications 15 (1) (2024)
Kevin Focke, Christoph R Jacob
Coupled-Cluster Density-Based Many-Body Expansion. The journal of physical chemistry. A (2023)
Felix Brandt, Christoph R Jacob
Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes. Physical chemistry chemical physics : PCCP (2023)
Julia Brüggemann, Mario Wolter, Christoph R Jacob
Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI. The Journal of chemical physics 157 (24) (2023)
Felix Kaspar, Felix Brandt, Sarah Westarp, Lea Eilert, Sebastian Kemper, Anke Wagner, Peter Neubauer, Christoph R Jacob, Anett Schallmey
Biased Borate Esterification during Nucleoside Phosphorylase-Catalyzed Reactions: Apparent Equilibrium Shifts and Kinetic Implications. Angewandte Chemie (International ed. in English) (2023)
Felix Brandt, Christoph R Jacob
Efficient automatic construction of atom-economical QM regions with point-charge variation analysis. Physical chemistry chemical physics : PCCP (2023)
Julia Brüggemann, Maria Chekmeneva, Mario Wolter, Christoph R Jacob
Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra. The journal of physical chemistry letters (2023)
Johannes R Vornweg, Mario Wolter, Christoph R Jacob
A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions. Journal of computational chemistry 44 (18) (2023)
Johannes R Vornweg, Mario Wolter, Christoph R Jacob
A simple and consistent quantum-chemical fragmentation scheme for proteins that includes two-body contributions. Journal of computational chemistry (2023)
Stefanie Schürmann, Johannes R Vornweg, Mario Wolter, Christoph R Jacob
Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion. Physical chemistry chemical physics : PCCP (2022)
Stefanie Schürmann, Johannes R Vornweg, Mario Wolter, Christoph R Jacob
Accurate quantum-chemical fragmentation calculations for ion-water clusters with the density-based many-body expansion. Physical chemistry chemical physics : PCCP 25 (1) (2022)
Felix Brandt, Christoph R Jacob
Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification. Journal of chemical theory and computation 18 (4) (2022)
Simon Kolb, Martin Petzold, Felix Brandt, Peter G Jones, Christoph R Jacob, Daniel B Werz
Electrocatalytic Activation of Donor-Acceptor Cyclopropanes and Cyclobutanes: An Alternative C(sp3 )-C(sp3 ) Cleavage Mode. Angewandte Chemie (International ed. in English) 60 (29) (2021)
Daniel Schmitt-Monreal, Christoph R Jacob
Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters. Journal of chemical theory and computation 17 (7) (2021)
Mario Wolter, Moritz von Looz, Henning Meyerhenke, Christoph R Jacob
Systematic Partitioning of Proteins for Quantum-Chemical Fragmentation Methods Using Graph Algorithms. Journal of chemical theory and computation 17 (3) (2021)
Lukas Burkhardt, Yannik Vukadinovic, Michał Nowakowski, Aleksandr Kalinko, Julian Rudolph, Per-Anders Carlsson, Christoph R Jacob, Matthias Bauer
Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]- Revisited by X-ray Emission and Absorption Spectroscopy. Inorganic chemistry 59 (6) (2020)
Matteo De Santis, Leonardo Belpassi, Christoph R Jacob, André Severo Pereira Gomes, Francesco Tarantelli, Lucas Visscher, Loriano Storchi
Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions. Journal of chemical theory and computation 16 (9) (2020)
Marcel M Willich, Lucas Wegener, Johannes R Vornweg, Manuel Hohgardt, Julia Nowak, Mario Wolter, Christoph R Jacob, Peter Jomo Walla
A new ultrafast energy funneling material harvests three times more diffusive solar energy for GaInP photovoltaics. Proceedings of the National Academy of Sciences of the United States of America 117 (52) (2020)
Julia Brüggemann, Christoph R Jacob
Spin-state dependence of exchange-correlation holes. Faraday discussions (2020)
Jennifer Solarczek, Thomas Klünemann, Felix Brandt, Patrick Schrepfer, Mario Wolter, Christoph R Jacob, Wulf Blankenfeldt, Anett Schallmey
Position 123 of halohydrin dehalogenase HheG plays an important role in stability, activity, and enantioselectivity. Scientific reports 9 (1) (2019)
Tobias G Bergmann, Michael O Welzel, Christoph R Jacob
Towards theoretical spectroscopy with error bars: systematic quantification of the structural sensitivity of calculated spectra. Chemical science 11 (7) (2019)
Paweł T Panek, Adrian A Hoeske, Christoph R Jacob
On the choice of coordinates in anharmonic theoretical vibrational spectroscopy: Harmonic vs. anharmonic coupling in vibrational configuration interaction. The Journal of chemical physics 150 (5) (2019)
Felipe Zapata, Lars Ridder, Johan Hidding, Christoph R Jacob, Ivan Infante, Lucas Visscher
QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry. Journal of chemical information and modeling 59 (7) (2019)
Anika Schulz, Christoph R Jacob
Description of intermolecular charge transfer with subsystem density-functional theory. The Journal of chemical physics 151 (13) (2019)
Julian Rudolph, Christoph R Jacob
Revisiting the Dependence of Cu K-Edge X-ray Absorption Spectra on Oxidation State and Coordination Environment. Inorganic chemistry 57 (17) (2018)
Ines Reinartz, Claude Sinner, Daniel Nettels, Brigitte Stucki-Buchli, Florian Stockmar, Pawel T Panek, Christoph R Jacob, Gerd Ulrich Nienhaus, Benjamin Schuler, Alexander Schug
Simulation of FRET dyes allows quantitative comparison against experimental data. The Journal of chemical physics 148 (12) (2018)