Publications by authors named "Thomas Weymuth"

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Hierarchical Quantum Embedding by Machine Learning for Large Molecular Assemblies.
Moritz Bensberg, Marco Eckhoff, Raphael T Husistein, Matthew S Teynor, Valentina Sora, Thomas Weymuth

J Chem Theory Comput· August 2025

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Machine Learning-Enhanced Calculation of Quantum-Classical Binding Free Energies.
Moritz Bensberg, Marco Eckhoff, F Emil Thomasen, William Bro-Jørgensen, Matthew S Teynor, Thomas Weymuth

J Chem Theory Comput· August 2025

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Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks.
Charlotte H Müller, Miguel Steiner, Jan P Unsleber, Thomas Weymuth, Moritz Bensberg

J Phys Chem A· October 2024

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SCINE-Software for chemical interaction networks.
Thomas Weymuth, Jan P Unsleber, Paul L Türtscher, Miguel Steiner, Jan-Grimo Sobez

J Chem Phys· June 2024

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Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning.
Alessandra Toniato, Jan P Unsleber, Alain C Vaucher, Thomas Weymuth, Daniel Probst

Digit Discov· June 2023

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Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow.
Francesco Bosia, Peikun Zheng, Alain Vaucher, Thomas Weymuth, Pavlo O Dral

J Chem Phys· February 2023

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High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation.
Jan P Unsleber, Hongbin Liu, Leopold Talirz, Thomas Weymuth, Maximilian Mörchen

J Chem Phys· February 2023

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The transferability limits of static benchmarks.
Thomas Weymuth, Markus Reiher

Phys Chem Chem Phys· June 2022

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Expansive Quantum Mechanical Exploration of Chemical Reaction Paths.
Alberto Baiardi, Stephanie A Grimmel, Miguel Steiner, Paul L Türtscher, Jan P Unsleber, Thomas Weymuth

Acc Chem Res· January 2022

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Immersive Interactive Quantum Mechanics for Teaching and Learning Chemistry.
Thomas Weymuth, Markus Reiher

Chimia (Aarau)· February 2021

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Resonance Effects in the Raman Optical Activity Spectrum of [Rh(en)].
Thomas Weymuth

J Phys Chem A· October 2019

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Redox-Active Chiroptical Switching in Mono- and Bis-Iron Ethynylcarbo[6]helicenes Studied by Electronic and Vibrational Circular Dichroism and Resonance Raman Optical Activity.
Chengshuo Shen, Monika Srebro-Hooper, Thomas Weymuth, Florian Krausbeck, Juan T López Navarrete

Chemistry· October 2018

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Statistical Analysis of Semiclassical Dispersion Corrections.
Thomas Weymuth, Jonny Proppe, Markus Reiher

J Chem Theory Comput· May 2018

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New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals.
Thomas Weymuth, Erik P A Couzijn, Peter Chen, Markus Reiher

J Chem Theory Comput· August 2014

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Characteristic Raman optical activity signatures of protein β-sheets.
Thomas Weymuth, Markus Reiher

J Phys Chem B· October 2013

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M(O)V(I)P(AC): vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations.
Thomas Weymuth, Moritz P Haag, Karin Kiewisch, Sandra Luber, Stephan Schenk

J Comput Chem· October 2012

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How many chiral centers can Raman optical activity spectroscopy distinguish in a molecule?
Benjamin Simmen, Thomas Weymuth, Markus Reiher

J Phys Chem A· June 2012

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Identifying protein β-turns with vibrational Raman optical activity.
Thomas Weymuth, Christoph R Jacob, Markus Reiher

Chemphyschem· April 2011

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A local-mode model for understanding the dependence of the extended amide III vibrations on protein secondary structure.
Thomas Weymuth, Christoph R Jacob, Markus Reiher

J Phys Chem B· August 2010

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