J. Kästner

发表

J. Kästner, 2011 .

J. Kästner, J. Meisner, 2016, Angewandte Chemie.

Finite-temperature effects in enzymatic reactions - Insights from QM/MM free-energy simulations

H. Senn, W. Thiel, J. Kästner, 2009 .

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.

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

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

On the Accessible Reaction Channels of Vinyl Gold(I) Species: π- and σ-Pathways.

J. Kästner, Johannes E. M. N. Klein, G. Knizia, 2017, Chemistry.

Free energy reaction root mapping of alanine tripeptide in water

J. Kästner, M. Okumura, S. Yamanaka, 2018, Molecular Physics.

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.

Magnetization distribution in the ordered Fe72Pt28Invar alloy

J. Kästner, T. Chatterji, K. Ziebeck, 2004 .

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

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

Status and Direction of Atom Probe Analysis of Frozen Liquids

B. Gault, C. Freysoldt, G. Schmitz, 2021, Microscopy and Microanalysis.

Interlayer Interactions as Design Tool for Large-Pore COFs

B. Lotsch, R. Dinnebier, J. Kästner, 2021, Journal of the American Chemical Society.

Ammonia production at the FeMo cofactor of nitrogenase: results from density functional theory.

P. Blöchl, J. Kästner, 2007, Journal of the American Chemical Society.

Model for acetylene reduction by nitrogenase derived from density functional theory.

P. Blöchl, J. Kästner, 2005, Inorganic chemistry.

Stable Cycling of Room‐Temperature Sodium‐Sulfur Batteries Based on an In Situ Crosslinked Gel Polymer Electrolyte

M. Buchmeiser, J. Kästner, G. Richter, 2022, Advanced Functional Materials.

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.

An Aluminum Fluoride Complex with an Appended Ammonium Salt as an Exceptionally Active Cooperative Catalyst for the Asymmetric Carboxycyanation of Aldehydes.

J. Kästner, J. Meisner, W. Frey, 2017, Angewandte Chemie.

Analysis of Ni nanoparticle gas phase sintering

D. Wolf, F. Westerhoff, J. Kästner, 2007 .

Carbon Atom Reactivity with Amorphous Solid Water: H2O-Catalyzed Formation of H2CO

J. Kästner, D. Qasim, H. Linnartz, 2021, The journal of physical chemistry letters.

Revisiting the reactivity between HCO and CH3 on interstellar grain surfaces

C. Ceccarelli, P. Ugliengo, A. Rimola, 2020, Monthly Notices of the Royal Astronomical Society.

The Stabilizing Effects in Gold Carbene Complexes.

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

Low-Energy Excitations and the Low-Temperature Resistivity Minimum in a Pd-Cu-Si Glassy Metal

A. B. Kaiser, J. Kästner, D. Herlach, 1987 .

Composition control in metal-organic vapor-phase epitaxy grown InGaAs nanowhiskers

W. Prost, F. Tegude, I. Regolin, 2006 .

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.

Magnetic moment of Fe in oxide-free FePt nanoparticles

H. Boyen, P. Ziemann, M. Farle, 2007 .

Electronic Structure Methods: Augmented Waves, Pseudopotentials and The Projector Augmented Wave Method

J. Kästner, P. Blochl, C. J. Först, 2004, cond-mat/0407205.

Reverse resistance anomaly and negative magnetoresistance of diluteY: Gd andSc: Gd

K. Baberschke, J. Kästner, B. Beaudry, 1980 .

Nitrogenation of FePt nanoparticles

M. Acet, J. Kästner, W. Wunderlich, 2007 .

Growth and characterisation of GaAs/InGaAs/GaAs nanowhiskers on (111) GaAs

W. Prost, F. Tegude, A. Lorke, 2007 .

Quantitative Distinction between Noble Metals Located in Mesopores from Those on the External Surface

G. Schmitz, J. Kästner, D. Estes, 2021, Chemistry.

Double Regioselective Asymmetric C-Allylation of Isoxazolinones: Iridium-Catalyzed N-Allylation Followed by an Aza-Cope Rearrangement.

J. Kästner, J. Meisner, W. Frey, 2018, Angewandte Chemie.

Molybdenum and Tungsten Alkylidyne Complexes Containing Mono-, Bi-, and Tridentate N-Heterocyclic Carbenes

M. Buchmeiser, J. Kästner, F. Ziegler, 2019, Organometallics.

High Oxidation State Molybdenum N-Heterocyclic Carbene Alkylidyne Complexes: Synthesis, Mechanistic Studies, and Reactivity.

M. Buchmeiser, J. Kästner, J. Meisner, 2017, Chemistry.

3D sub-nanometer analysis of glucose in an aqueous solution by cryo-atom probe tomography

B. Gault, E. Hadjixenophontos, G. Schmitz, 2021, Scientific Reports.

Field evaporation and atom probe tomography of pure water tips

E. Hadjixenophontos, G. Schmitz, J. Kästner, 2020, Scientific Reports.

New copper(II) complexes with (Z)-N´-{(2-hydroxynapthalen-1-yl}methylene)acetohydrazide]: X-ray structure, Hirshfeld analysis, X-Band electron paramagnetic resonance spectra, TD-DFT calculations and superoxide dismutase mimetic activity

Manoj K. Kesharwani, J. Kästner, R. Butcher, 2020, Polyhedron.

Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach

Manoj K. Kesharwani, M. Bauer, M. Buchmeiser, 2020 .

Proton Affinities of N-Heterocyclic Olefins and Their Implications for Organocatalyst Design.

J. Kästner, S. Naumann, Robin Schuldt, 2019, The Journal of organic chemistry.

Asymmetric Carboxycyanation of Aldehydes by Cooperative AlF/Onium Salt Catalysts: from Cyanoformate to KCN as Cyanide Source.

J. Kästner, J. Meisner, W. Frey, 2019, Chemistry.

Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions

M. Bauer, S. Laschat, J. Kästner, 2020, Organometallics.

Asymmetric Hydroboration of Ketones by Cooperative Lewis Acid–Onium Salt Catalysis: A Quantum Chemical and Microkinetic Study to Combine Theory and Experiment

J. Kästner, R. Peters, Soeren M. Bauch, 2022, ACS Catalysis.

Asymmetric Ketone Reduction by Imine Reductases

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

Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst

Manoj K. Kesharwani, M. Buchmeiser, J. Kästner, 2020 .

Alcohols on the Rocks: Solid-State Formation in a H3CC≡CH + OH Cocktail under Dark Cloud Conditions

J. Kästner, D. Qasim, S. Ioppolo, 2019, ACS Earth and Space Chemistry.

Silicate-mediated interstellar water formation: A theoretical study.

C. Ceccarelli, P. Ugliengo, A. Rimola, 2018, Monthly notices of the Royal Astronomical Society.

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

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

Gold(I) Vinylidene Complexes as Reactive Intermediates and Their Tendency to π-Backbond.

J. Kästner, Johannes E. M. N. Klein, G. Knizia, 2016, Chemistry.

Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes

M. Buchmeiser, J. Kästner, W. Frey, 2021, Organometallics.

The Lewis Pair Polymerization of Lactones Using Metal Halides and N-Heterocyclic Olefins: Theoretical Insights

J. Kästner, J. Meisner, S. Naumann, 2018, Molecules.

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

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

Carbonylation of alkyl halides with [Fe(CO)3(NO)]-: in silico identification of a common intermediate.

J. Kästner, Johannes E. M. N. Klein, B. Plietker, 2013, Dalton transactions.

Unraveling the Nature of the Catalytic Power of Fluoroacetate Dehalogenase

A. Toro‐Labbé, J. Kästner, F. Mendizábal, 2018 .

Strategies for the construction of machine-learning potentials for accurate and efficient atomic-scale simulations

T. Morawietz, Nongnuch Artrith, A. Urban, 2021, Mach. Learn. Sci. Technol..

Low temperature specific heat of FePt Invar alloys

J. Kästner, E. Wassermann, B. Rellinghaus, 1995 .

Temperature dependence of the magnetic excitations in ordered and disordered Fe72Pt28

J. Lynn, J. Kästner, E. Wassermann, 1994 .

The Case of H2C3O Isomers, Revisited: Solving the Mystery of the Missing Propadienone

J. Kästner, C. Shingledecker, S. Álvarez-Barcia, 2019, The Astrophysical Journal.

The role of atom tunneling in gas-phase reactions in planet-forming disks

I. Kamp, W. Thi, J. Kästner, 2019, Astronomy & Astrophysics.

Hydrogenation and Deuteration of C2H2 and C2H4 on Cold Grains: A Clue to the Formation Mechanism of C2H6 with Astronomical Interest

J. Kästner, T. Hama, N. Watanabe, 2017 .

HOCO formation in astrochemical environments by radical-induced H-abstraction from formic acid

J. Kästner, J. Meisner, T. Lamberts, 2018, Monthly Notices of the Royal Astronomical Society.

Tunnelling dominates the reactions of hydrogen atoms with unsaturated alcohols and aldehydes in the dense medium

J. Kästner, T. Lamberts, V. Zaverkin, 2018, Astronomy & Astrophysics.

Formation of Acetaldehyde on CO-Rich Ices

J. Kästner, F. Kolb, T. Lamberts, 2019, ACS Earth and Space Chemistry.

Isomers in Interstellar Environments. I. The Case of Z- and E-cyanomethanimine

J. Kästner, V. Rivilla, C. Shingledecker, 2020, The Astrophysical Journal.

Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium.

J. Kästner, T. Lamberts, 2017, 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.

Low temperature thermal properties of amorphous Mg0.7Zn0.3

H. Löhneysen, J. Kästner, R. V. Berg, 1983 .

Polarization analysis of the magnetic excitations in Fe72Pt28 alloys

J. Lynn, J. Kästner, E. Wassermann, 1995 .

Kondo effect and impurity interactions in the resistivity of diluteZnMn alloys

J. Kästner, E. Wassermann, 1977 .

Superconductivity and Specific Heat of Amorphous Quench-Condensed Mg0.7Zn0.3 Films*

M. Hofacker, J. Kästner, W. Sander, 1988 .

Influence of thermal annealing on the martensitic transitions in Ni–Ti shape memory alloys

Tomoyuki Kakeshita, C. Somsen, J. Kästner, 1999 .

ChemShell—a modular software package for QM/MM simulations

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

Advanced microstructures and its production through cutting and grinding

Berend Denkena, J. Kästner, B. Wang, 2010 .

Gaussian Process Regression for Transition State Search.

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

Calculation of Reaction Rate Constants in the Canonical and Microcanonical Ensemble.

J. Kästner, Andreas Löhle, 2018, Journal of chemical theory and computation.

Instanton rate constant calculations close to and above the crossover temperature

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

Rate constants from instanton theory via a microcanonical approach.

J. Kästner, S. McConnell, Andreas Löhle, 2017, The Journal of chemical physics.

Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp06457d Click here for additional data file.

J. Kästner, A. Köhn, T. Lamberts, 2016, Physical chemistry chemical physics : PCCP.

Path length determines the tunneling decay of substituted carbenes.

J. Kästner, 2013, Chemistry.

Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory.

Matthias U. Bohner, J. Kästner, J. Meisner, 2017, Physical chemistry chemical physics : PCCP.

Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials.

Johannes Kästner, Viktor Zaverkin, J. Kästner, 2020, Journal of chemical theory and computation.

Reaction rates and kinetic isotope effects of H2 + OH → H2O + H.

J. Kästner, J. Meisner, 2016, The Journal of chemical physics.

A Hessian Matrix Update Scheme for Transition-State Search based on Gaussian Process Regression.

Alexander Denzel, Johannes Kästner, J. Kästner, 2020, Journal of chemical theory and computation.

Superlinearly converging dimer method for transition state search.

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

A cryogenic ice setup to simulate carbon atom reactions in interstellar ices.

J. Kästner, D. Qasim, S. Ioppolo, 2020, The Review of scientific instruments.

Hydrogen transfer reactions of interstellar complex organic molecules

J. Kästner, T. Lamberts, S. Álvarez-Barcia, 2018, Monthly Notices of the Royal Astronomical Society.

Adsorption of H2 on amorphous solid water studied with molecular dynamics simulations.

J. Kästner, G. Molpeceres, 2020, Physical chemistry chemical physics : PCCP.

Theory and simulation of atom tunneling in chemical reactions

Johannes Kästner, J. Kästner, 2014 .

Kinetic isotope effects calculated with the instanton method

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

Enhancement of L10 phase formation in FePt nanoparticles by nitrogenization

M. Farle, J. Kästner, K. Fauth, 2006 .

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.

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.

Tunneling above the crossover temperature.

J. Kästner, J. R. Flores, S. Álvarez-Barcia, 2014, The journal of physical chemistry. A.

Reaction Mechanism of the Bicopper Enzyme Peptidylglycine α-Hydroxylating Monooxygenase*

Judith B. Rommel, E. Abad, J. Kästner, 2014, The Journal of Biological Chemistry.

Theoretical exploration of seleno and tellurophenols as promising alternatives to sulfur ligands for anchoring to gold (111) materials

J. Kästner, F. Mendizábal, S. Miranda-Rojas, 2016 .

Computational Study of the Hydrogenation Sequence of the Phosphorous Atom on Interstellar Dust Grains

J. Kästner, G. Molpeceres, 2021 .

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.

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.

Role of tunneling in the enzyme glutamate mutase.

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

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..

Dual-Level Approach to Instanton Theory.

J. Kästner, J. Meisner, 2018, Journal of chemical theory and computation.

Predicting properties of periodic systems from cluster data: A case study of liquid water.

David Holzmüller, J. Kästner, Robin Schuldt, 2022, The Journal of chemical physics.

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..

Efficient training of ANN potentials by including atomic forces via Taylor expansion and application to water and a transition-metal oxide

April M. Cooper, Nongnuch Artrith, A. Urban, 2020, npj Computational Materials.

N2 Binding to the FeMo‐Cofactor of Nitrogenase

J. Kästner, Philipp P. Hallmen, P. P. Hallmen, 2015 .

Towards an understanding of the workings of nitrogenase from DFT calculations.

P. Blöchl, J. Kästner, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

Activation and protonation of dinitrogen at the FeMo cofactor of nitrogenase.

P. Blöchl, J. Kästner, S. Hemmen, 2005, The Journal of chemical physics.

A sodium bis(perfluoropinacol) borate-based electrolyte for stable, high-performance room temperature sodium-sulfur batteries based on sulfurized poly(acrylonitrile)

M. Buchmeiser, J. Kästner, W. Frey, 2021, Electrochemistry Communications.

Are different stoichiometries feasible for complexes between lymphotoxin-alpha and tumor necrosis factor receptor 1?

N. M. Mascarenhas, J. Kästner, 2012, BMC Structural Biology.

Geometry Optimization in Internal Coordinates Based on Gaussian Process Regression: Comparison of Two Approaches.

J. Kästner, D. Born, 2021, Journal of chemical theory and computation.

An embedded cluster study of the formation of water on interstellar dust grains.

W. A. Brown, P. Sherwood, C. Catlow, 2009, Physical chemistry chemical physics : PCCP.

Exploration of the Activation Mechanism of the Epigenetic Regulator MLL3: A QM/MM Study

I. Tuñón, J. Kästner, F. Mendizábal, 2021, Biomolecules.

Nudged-elastic band used to find reaction coordinates based on the free energy.

Matthias U. Bohner, J. Smiatek, Johannes Zeman, 2014, The Journal of chemical physics.

Electrical resistance and magnetoresistance of amorphous alloys Gd67Co33 and Pd80Si20

J. Kästner, E. Wassermann, H. Schink, 1980 .

Locating Instantons in Many Degrees of Freedom.

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

Unfolding of DNA by co-solutes: insights from Kirkwood–Buff integrals and transfer free energies

J. Smiatek, Miriam Kohagen, J. Kästner, 2019, The European Physical Journal Special Topics.

Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments.

J. Kästner, A. Köhn, Julia Netz, 2021, Journal of chemical theory and computation.

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.

Deuterium enrichment of interstellar methanol explained by atom tunneling.

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

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.

Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage.

J. Kästner, Subhendu Roy, 2017, Chemistry.

Transition from Strong to Weak Localization in Ultrathin Pd Films

H. Löhneysen, J. Kästner, 1988 .

TA1[110] phonon dispersion and martensitic phase transition in ordered alloys Fe3Pt

B. Hennion, J. Kästner, W. Petry, 1999 .

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

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

Neural-network assisted study of nitrogen atom dynamics on amorphous solid water – I. adsorption and desorption

J. Kästner, G. Molpeceres, V. Zaverkin, 2020, 2009.09994.

Quantitative structure analysis of L10-ordered FePt nanoparticles by HRTEM

J. Kästner, B. Rellinghaus, G. Dumpich, 2007 .

Copper coordination in formylglycine generating enzymes

J. Kästner, S. Álvarez-Barcia, 2019, The European Physical Journal Special Topics.

Umbrella integration in two or more reaction coordinates.

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

Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT.

G. Schmitz, J. Kästner, C. Dietrich, 2020, The journal of physical chemistry. A.

The ribosome catalyzes peptide bond formation by providing high ionic strength

P. Sherwood, J. Kästner, 2010 .

Efficient Machining of Microdimples for Friction Reduction

Berend Denkena, Friedrich Dinkelacker, Jens Köhler, 2013 .

Efficient Machining of Micro-dimples for Friction Reduction

B. Denkena, J. Kästner, J. Köhler, 2012 .

Ion beam induced destabilization of icosahedral structures in gas phase prepared FePt nanoparticles

M. Liedke, J. Kästner, J. Fassbender, 2005 .

Binding energies and sticking coefficients of H2 on crystalline and amorphous CO ice

J. Kästner, N. Watanabe, G. Molpeceres, 2021, Astronomy & Astrophysics.

Atom Tunneling in the Hydroxylation Process of Taurine/α-Ketoglutarate Dioxygenase Identified by Quantum Mechanics/Molecular Mechanics Simulations.

J. Kästner, S. Álvarez-Barcia, 2017, The journal of physical chemistry. B.

Gas-phase spectroscopic characterization of neutral and ionic polycyclic aromatic phosphorus heterocycles (PAPHs)

J. Kästner, F. Fantuzzi, R. Oliveira, 2020 .

Ferro‐ and antiferromagnetism of Pd77.5−xCu6Si16.5(Fe,Mn)x glasses

J. Kästner, D. Herlach, E. Wassermann, 1984 .

Magnetic double transitions in amorphous Pd77.5−xCu6Si16.5Fex alloys

J. Kästner, D. Herlach, E. Wassermann, 1983 .

Local environment effects on the magnetic state of Fe in amorphous Cu0.6Zr0.4−xFex alloys

H. Löhneysen, J. Kästner, H. Schink, 1983 .

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.

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

H. Senn, W. Thiel, S. Thiel, 2006, Journal of chemical theory and computation.

Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search.

B. Haasdonk, J. Kästner, A. Denzel, 2019, The journal of physical chemistry. A.

Nudged-elastic band used to find reaction coordinates based on the free energy.

Matthias U Bohner, Johannes Zeman, J. Kästner, 2014, The Journal of chemical physics.

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

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

Rate constants from instanton theory via a microcanonical approach.

J. Kästner, S. McConnell, Andreas Löhle, 2017, The Journal of chemical physics.

Umbrella integration in two or more reaction coordinates.

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

Electron transport in amorphous Pd77.5-xCu6Si16.5Fex alloys☆

J. Kästner, D. Herlach, 1985 .

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

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

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.

Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage.

J. Kästner, Subhendu Roy, 2017, Chemistry.