17 results on '"Kästner, Johannes"'
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2. Predicting properties of periodic systems from cluster data: A case study of liquid water
3. Vibrational analysis of methyl cation—Rare gas atom complexes: CH3+—Rg (Rg = He, Ne, Ar, Kr)
4. Gaussian process regression for geometry optimization
5. Potential energy surface interpolation with neural networks for instanton rate calculations
6. Erratum: “Reaction rates and kinetic isotope effects of H2 + OH → H2O + H” [J. Chem. Phys. 144, 174303 (2016)]
7. Rate constants from instanton theory via a microcanonical approach
8. Reaction rates and kinetic isotope effects of H2 + OH → H2O + H
9. Nudged-elastic band used to find reaction coordinates based on the free energy
10. An algorithm to find minimum free-energy paths using umbrella integration
11. Umbrella integration with higher-order correction terms
12. Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature
13. Umbrella integration in two or more reaction coordinates
14. Superlinearly converging dimer method for transition state search
15. Analysis of the statistical error in umbrella sampling simulations by umbrella integration
16. Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”
17. Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase
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