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Chemistry

D-Index
41
Citations
6129
World Ranking
17771
National Ranking
1286

Overview

Christoph R. Jacob is affiliated with Technische Universität Braunschweig in Germany. Their research spans several main fields, with a primary focus on Biochemistry, Genetics and Molecular Biology. Subfields include Molecular Biology, Materials Chemistry, Atomic and Molecular Physics and Optics, Spectroscopy, and Organic Chemistry.

Their recent publications cover diverse topics related to chemistry and molecular science. Notable papers include:

  • "Electrocatalytic Activation of Donor-Acceptor Cyclopropanes and Cyclobutanes: An Alternative C(sp3)−C(sp3) Cleavage Mode" (2021) published in Angewandte Chemie International Edition
  • "The Amsterdam Modeling Suite" (2025) published in The Journal of Chemical Physics
  • "Subsystem density-functional theory (update)" (2024) published in Wiley Interdisciplinary Reviews Computational Molecular Science
  • "Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters" (2021) published in Journal of Chemical Theory and Computation
  • "Electrocatalytic Activation of Donor-Acceptor Cyclopropanes and Cyclobutanes: An Alternative C(sp3)−C(sp3) Cleavage Mode" (2021) published in Angewandte Chemie

Their research topics include Spectroscopy and Quantum Chemical Studies, Advanced Chemical Physics Studies, Mass Spectrometry Techniques and Applications, Protein Structure and Dynamics, Crystallization and Solubility Studies, X-ray Diffraction in Crystallography, and Computational Drug Discovery Methods.

They have collaborated frequently with other researchers, including Mario Wolter, Felix Brandt, Johannes R. Vornweg, Julia Brüggemann, and Daniel Schmitt-Monreal. These partnerships reflect consistent contributions to their field over time.

The scientist's work is often published in well-recognized venues. Frequent publication outlets for their work include Zenodo (CERN European Organization for Nuclear Research), The Cambridge Structural Database, Journal of Chemical Theory and Computation, Physical Chemistry Chemical Physics, and Angewandte Chemie International Edition.

Best Publications

  • 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

  • Subsystem density-functional theory

    Christoph R. Jacob;Johannes Neugebauer

  • Spin in density‐functional theory

    Christoph R. Jacob;Markus Reiher

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

    André Severo Pereira Gomes;Christoph R. Jacob

  • 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

  • Localizing normal modes in large molecules

    Christoph R. Jacob;Markus Reiher

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

    André Severo Pereira Gomes;Christoph R. Jacob;Christoph R. Jacob;Lucas Visscher

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

    Christoph R. Jacob;Johannes Neugebauer;Lucas Visscher

  • Plasmons in Molecules

    Stephan Bernadotte;Ferdinand Evers;Christoph R. Jacob

  • An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151.

    Johannes Neugebauer;Christoph R. Jacob;Tomasz Adam Wesolowski;Evert Jan Baerends

  • 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

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

    Tobias Günter;Hudson Wallace Pereira de Carvalho;Dmitry E Doronkin;Thomas Sheppard

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

    Christoph R. Jacob;Lucas Visscher

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

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

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

    Katharina Boguslawski;Christoph R. Jacob;Markus Reiher

  • The DIRAC code for relativistic molecular calculations.

    Trond Saue;Radovan Bast;Andre Severo Pereira Gomes;Hans Jørgen Aagaard Jensen

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

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

  • PyADF — A scripting framework for multiscale quantum chemistry

    Christoph R. Jacob;S. Maya Beyhan;Rosa E. Bulo;André Severo Pereira Gomes

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

    Unknown

  • Calculation of nuclear magnetic resonance shieldings using frozen-density embedding.

    Christoph R. Jacob;Lucas Visscher

  • Unambiguous optimization of effective potentials in finite basis sets.

    Christoph R. Jacob

  • 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 Adam Wesolowski;Lucas Visscher

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

    Samuel Fux;Karin Kiewisch;Christoph R. Jacob;Johannes Neugebauer

Frequent Co-Authors

Lucas Visscher
Lucas Visscher Vrije Universiteit Amsterdam
Markus Reiher
Markus Reiher ETH Zurich
Johannes Neugebauer
Johannes Neugebauer University of Münster
Peter Schwerdtfeger
Peter Schwerdtfeger Massey University
Jan-Dierk Grunwaldt
Jan-Dierk Grunwaldt Karlsruhe Institute of Technology
Roland Winter
Roland Winter TU Dortmund University
Walter Richtering
Walter Richtering RWTH Aachen University
Kieron Burke
Kieron Burke University of California, Irvine
Weitao Yang
Weitao Yang Duke University
Manfred M. Kappes
Manfred M. Kappes Karlsruhe Institute of Technology

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