14 results on '"Kästner, Johannes"'
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2. Fast and Sample-Efficient Interatomic Neural Network Potentials for Molecules and Materials Based on Gaussian Moments
3. Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches
4. Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression
5. Gaussian Process Regression for Transition State Search
6. Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble
7. Dual-Level Approach to Instanton Theory
8. A Quadratically-Converging Nudged Elastic Band Optimizer
9. A New Tabu-Search-Based Algorithm for Solvation of Proteins
10. Locating Instantons in Many Degrees of Freedom
11. Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding
12. QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction
13. A New Tabu-Search-Based Algorithm for Solvation of Proteins
14. Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments.
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