Marcus Elstner

22PUBLICATIONS
59CO-AUTHORS
Theoretical quantum chemistryApplied immunology (incl. antibody engineering, xenotransplantation and t-cell therapies)Classical and physical opticsComputational chemistryChemical thermodynamics and energetics
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Publications (22)

|Dec 22, 2025
Non-covalent Interactions at the QM-MM Interface in the Semiempirical and Density Functional Limit.

Julian Böser, Qiang Cui, Marcus Elstner

|Oct 09, 2025
Multiscale Computational Workflow to Determine Stability of Disulfide Bridges in Proteins─Application to IgG Antibodies.

Sani Idris Alhassan, Tomáš Kubař, Marcus Elstner

|Jun 17, 2025
Complex active site structures influence absorption spectrum of Chrimson wild type and mutants.

Katharina Spies, Beatrix M Bold, Marcus Elstner

|Jun 06, 2025
Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations.

B Hourahine, M Berdakin, J A Bich

|May 16, 2025
On the determinants of electron transfer reorganization energy in a cytochrome P450: cytochrome b5 complex. A combined quantum mechanics and molecular dynamics simulation study.

J Teuffel, G Mukherjee, S B Han

|Mar 24, 2025
Exciton Transfer Simulations in a Light-Harvesting 2 Complex Reveal the Transient Delocalization Mechanism.

David S Hoffmann, Philipp M Dohmen, Monja Sokolov

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Frequent Collaborators

8 joint publications

Weiwei Xie

8 joint publications

Tomáš Kubař

3 joint publications

Van-Quan Vuong

3 joint publications

Denis Maag