Subsystem density-functional theory von Jacob, Christoph R., Neugebauer, Johannes

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Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification von Brandt, Felix, Jacob, Christoph R

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Plasmons in Molecules von Bernadotte, Stephan, Evers, Ferdinand, Jacob, Christoph R

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Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymes von Brandt, Felix, Jacob, Christoph R

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Electrocatalytic Activation of Donor–Acceptor Cyclopropanes and Cyclobutanes: An Alternative C(sp3)−C(sp3) Cleavage Mode von Kolb, Simon, Petzold, Martin, Brandt, Felix, Jones, Peter G., Jacob, Christoph R., Werz, Daniel B.

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Coupled-Cluster Density-Based Many-Body Expansion von Focke, Kevin, Jacob, Christoph R.

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Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters von Schmitt-Monreal, Daniel, Jacob, Christoph R

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Efficient automatic construction of atom-economical QM regions with point-charge variation analysis von Brandt, Felix, Jacob, Christoph R

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Revisiting the Dependence of Cu K‑Edge X‑ray Absorption Spectra on Oxidation State and Coordination Environment von Rudolph, Julian, Jacob, Christoph R

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Unambiguous optimization of effective potentials in finite basis sets von Jacob, Christoph R.

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Subsystem density‐functional theory (update) von Jacob, Christoph R., Neugebauer, Johannes

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Biased Borate Esterification during Nucleoside Phosphorylase‐Catalyzed Reactions: Apparent Equilibrium Shifts and Kinetic Implications von Kaspar, Felix, Brandt, Felix, Westarp, Sarah, Eilert, Lea, Kemper, Sebastian, Kurreck, Anke, Neubauer, Peter, Jacob, Christoph R., Schallmey, Anett

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Protein–Ligand Interaction Energies from Quantum-Chemical Fragmentation Methods: Upgrading the MFCC-Scheme with Many-Body Contributions von Vornweg, Johannes R., Jacob, Christoph R.

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Description of intermolecular charge transfer with subsystem density-functional theory von Schulz, Anika, Jacob, Christoph R.

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QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry von Zapata, Felipe, Ridder, Lars, Hidding, Johan, Jacob, Christoph R, Infante, Ivan, Visscher, Lucas

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Localizing normal modes in large molecules von Jacob, Christoph R., Reiher, Markus

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A simple and consistent quantum‐chemical fragmentation scheme for proteins that includes two‐body contributions von Vornweg, Johannes R., Wolter, Mario, Jacob, Christoph R.

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Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds von Fux, Samuel, Jacob, Christoph R, Neugebauer, Johannes, Visscher, Lucas, Reiher, Markus

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Quantum-chemical calculation of two-dimensional infrared spectra using localized-mode VSCF/VCI von Brüggemann, Julia, Wolter, Mario, Jacob, Christoph R.

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Structural Dependence of Extended Amide III Vibrations in Two-Dimensional Infrared Spectra von Brüggemann, Julia, Chekmeneva, Maria, Wolter, Mario, Jacob, Christoph R.

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