Publications by authors named "Thomas Stecher"

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Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions.
Juan M Lorenzi, Thomas Stecher, Karsten Reuter, Sebastian Matera

J Chem Phys· October 2017

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First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO_{2}(110).
Thomas Stecher, Karsten Reuter, Harald Oberhofer

Phys Rev Lett· December 2016

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Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111).
Reinhard J Maurer, Wei Liu, Igor Poltavsky, Thomas Stecher, Harald Oberhofer

Phys Rev Lett· April 2016

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Which Is Better at Predicting Quantum-Tunneling Rates: Quantum Transition-State Theory or Free-Energy Instanton Theory?
Yanchuan Zhang, Thomas Stecher, Marko T Cvitaš, Stuart C Althorpe

J Phys Chem Lett· November 2014

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Free Energy Surface Reconstruction from Umbrella Samples Using Gaussian Process Regression.
Thomas Stecher, Noam Bernstein, Gábor Csányi

J Chem Theory Comput· September 2014

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Effect of the geometric phase on nuclear dynamics at a conical intersection: Extension of a recent topological approach from one to two coupled surfaces.
Stuart C Althorpe, Thomas Stecher, Foudhil Bouakline

J Chem Phys· December 2008

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