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Karl N Kirschner

7PUBLICATIONS
15CO-AUTHORS
Computational chemistryMetal organic frameworksFormal methods for softwareIntegrable systems (classical and quantum)Biomolecular modelling and design
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Journal

Publications (7)

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|Sep 05, 2025
Speed up Multi-Scale Force-Field Parameter Optimization by Substituting Molecular Dynamics Calculations with a Machine Learning Surrogate Model.

Robin Strickstrock, Alexander Hagg, Dirk Reith

|Aug 23, 2025
Gas-Phase Benzene-Methanol Dimer Configurations: Geometries, Relative Stabilities, and Interaction Energies.

Karl N Kirschner

|Jul 19, 2023
Open-Source Machine Learning in Computational Chemistry.

Alexander Hagg, Karl N Kirschner

|Mar 21, 2023
Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization.

Max Müller, Alexander Hagg, Robin Strickstrock

|Jul 22, 2022
Mebendazole's Conformational Space and Its Predicted Binding to Human Heat-Shock Protein 90.

Walter Fiedler, Fabian Freisleben, Jasmin Wellbrock

|Apr 20, 2019
Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects.

Andreas Krämer, Frank C Pickard, Jing Huang

Pageof 2

Frequent Collaborators

3 joint publications

Alexander Hagg

3 joint publications

Dirk Reith

2 joint publications

Robin Strickstrock

1 joint publications

Shaneice R Mitchell

1 joint publications

Karilyn Larkin

1 joint publications

Nicole R Grieselhuber

1 joint publications

Vinay K Puduvalli

1 joint publications

James S Blachly

1 joint publications

Bonnie Harrington

1 joint publications

Rosa Lapalombella

Frequent Collaborators

3 joint publications

Alexander Hagg

3 joint publications

Dirk Reith

2 joint publications

Robin Strickstrock

1 joint publications

Shaneice R Mitchell

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