Johannes Kästner

发表

ChemShell—a modular software package for QM/MM simulations

Alexey A. Sokol, Paul Sherwood, Sebastian Metz, 2014 .

Instanton rate constant calculations close to and above the crossover temperature

Johannes Kästner, Sean McConnell, J. Kästner, 2017, J. Comput. Chem..

New methods: general discussion.

Sharon Hammes-Schiffer, Georg Menzl, Christoph Dellago, 2016, Faraday discussions.

Fundamentals: general discussion.

John Ellis, Jonathan Tennyson, Georg Menzl, 2016, Faraday discussions.

An algorithm to find minimum free-energy paths using umbrella integration.

Johannes Kästner, Matthias U Bohner, J. Kästner, 2012, The Journal of chemical physics.

When can a Computer Simulation act as Substitute for an Experiment? A Case-Study from Chemisty

Johannes Kästner, Eckhart Arnold, J. Kästner, 2013 .

Kinetic isotope effects calculated with the instanton method

Johannes Kästner, Jan Meisner, Judith B. Rommel, 2011, J. Comput. Chem..

Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding.

Walter Thiel, Hans Martin Senn, Paul Sherwood, 2007, Journal of chemical theory and computation.

Analysis of the statistical error in umbrella sampling simulations by umbrella integration.

Walter Thiel, Johannes Kästner, W. Thiel, 2006, The Journal of chemical physics.

Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".

Walter Thiel, Johannes Kästner, W. Thiel, 2005, The Journal of chemical physics.

A New Tabu-Search-Based Algorithm for Solvation of Proteins.

Walter Thiel, Bernd Engels, Johannes Kästner, 2013, Journal of chemical theory and computation.

Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates

Johannes Kästner, Sean McConnell, J. Kästner, 2019, J. Comput. Chem..

Exploration of transferable and uniformly accurate neural network interatomic potentials using optimal experimental design

Johannes Kästner, Viktor Zaverkin, J. Kästner, 2021, Mach. Learn. Sci. Technol..

Locating Instantons in Many Degrees of Freedom.

Johannes Kästner, Judith B. Rommel, J. Kästner, 2011, Journal of chemical theory and computation.

Hydrogen-atom tunneling could contribute to H2 formation in space.

Johannes Kästner, J. Kästner, Theodorus P M Goumans, 2010, Angewandte Chemie.

Asymmetric Ketone Reduction by Imine Reductases

Johannes Kästner, Stefan Lutz, Jan Meisner, 2017, Chembiochem : a European journal of chemical biology.

Deuterium enrichment of interstellar methanol explained by atom tunneling.

Johannes Kästner, J. Kästner, T P M Goumans, 2011, The journal of physical chemistry. A.

Ectodomain orientation, conformational plasticity and oligomerization of ErbB1 receptors investigated by molecular dynamics.

Hannes H. Loeffler, Martyn D Winn, Johannes Kästner, 2009, Journal of structural biology.

Reaction mechanism of monoamine oxidase from QM/MM calculations.

Johannes Kästner, E. Abad, J. Kästner, 2013, The journal of physical chemistry. B.

Vibrational analysis of methyl cation-Rare gas atom complexes: CH3 +-Rg (Rg = He, Ne, Ar, Kr).

Guntram Rauhut, Johannes Kästner, Jan Meisner, 2019, The Journal of chemical physics.

The fragmentation-recombination mechanism of the enzyme glutamate mutase studied by QM/MM simulations.

Johannes Kästner, Judith B. Rommel, J. Kästner, 2011, Journal of the American Chemical Society.

Low-Temperature Kinetic Isotope Effects in CH3OH + H --> CH2OH + H2 Shed Light on the Deuteration of Methanol in Space.

Johannes Kästner, April M. Cooper, J. Kästner, 2019, The journal of physical chemistry. A.

Human Epidermal Growth Factor Receptor (EGFR) Aligned on the Plasma Membrane Adopts Key Features of Drosophila EGFR Asymmetry

Hannes H. Loeffler, Martyn D. Winn, David T. Clarke, 2011, Molecular and Cellular Biology.

Gaussian Process Regression for Transition State Search.

Alexander Denzel, Johannes Kästner, J. Kästner, 2018, Journal of chemical theory and computation.

The Stabilizing Effects in Gold Carbene Complexes.

Johannes Kästner, Gerald Knizia, A Stephen K Hashmi, 2015, Angewandte Chemie.

Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature.

Johannes Kästner, Judith B. Rommel, J. Kästner, 2011, The Journal of chemical physics.

How maltose influences structural changes to bind to maltose‐binding protein: Results from umbrella sampling simulation

Johannes Kästner, Nahren Manuel Mascarenhas, N. M. Mascarenhas, 2013, Proteins.

Theory and simulation of atom tunneling in chemical reactions

Johannes Kästner, J. Kästner, 2014 .

C(sp3 )-H Bond Activation by Vinylidene Gold(I) Complexes: A Concerted Asynchronous or Stepwise Process?

Johannes Kästner, Gerald Knizia, A Stephen K Hashmi, 2017, Chemistry.

Averaging techniques for reaction barriers in QM/MM simulations.

Johannes Kästner, April M. Cooper, J. Kästner, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Umbrella integration with higher-order correction terms.

Johannes Kästner, 2012, The Journal of chemical physics.

Umbrella integration in two or more reaction coordinates.

Johannes Kästner, J. Kästner, 2009, The Journal of chemical physics.

DL-FIND: an open-source geometry optimizer for atomistic simulations.

Walter Thiel, Paul Sherwood, Johannes Kästner, 2009, The journal of physical chemistry. A.

Superlinearly converging dimer method for transition state search.

Paul Sherwood, Johannes Kästner, P. Sherwood, 2008, The Journal of chemical physics.

Fe or Fe-NO catalysis? A quantum chemical investigation of the [Fe(CO)3(NO)](-)-catalyzed Cloke-Wilson rearrangement.

Johannes Kästner, Gerald Knizia, J. Kästner, 2014, Chemistry.

Synergistic Substrate and Oxygen Activation in Salicylate Dioxygenase Revealed by QM/MM Simulations.

Johannes Kästner, Subhendu Roy, J. Kästner, 2016, Angewandte Chemie.

QM/MM Free-Energy Perturbation Compared to Thermodynamic Integration and Umbrella Sampling: Application to an Enzymatic Reaction.

Walter Thiel, Hans Martin Senn, Johannes Kästner, 2006, Journal of chemical theory and computation.

Role of tunneling in the enzyme glutamate mutase.

Hans-Joachim Werner, Johannes Kästner, Judith B. Rommel, 2012, The journal of physical chemistry. B.

Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations† †Electronic supplementary information (ESI) available: Geometric details, lists of calculated rate constants. See DOI: 10.1039/c6cp05727f Click here for additional data fi

Johannes Kästner, J. Kästner, Lei Song, 2016, Physical chemistry chemical physics : PCCP.