Thomas Weymuth

New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals

Thomas Weymuth, Erik P. A. Couzijn, Peter Chen et al. · Journal of Chemical Theory and Computation · 2014 · 232 citations · Full text

Natural Sciences, Chemistry, Physics +17

M<scp>O</scp>V<scp>I</scp>P<scp>AC</scp>: Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations

Thomas Weymuth, Moritz P. Haag, Karin Kiewisch et al. · Journal of Computational Chemistry · 2012 · 68 citations · Full text

Natural Sciences, Chemistry, Physics +17

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 · The Journal of Physical Chemistry B · 2010 · 64 citations

Natural Sciences, Chemistry, Computational Chemistry +14

Inverse quantum chemistry: Concepts and strategies for rational compound design

Thomas Weymuth, Markus Reiher · International Journal of Quantum Chemistry · 2014 · 58 citations · Full text

Natural Sciences, Chemistry, Materials Science +14

Expansive Quantum Mechanical Exploration of Chemical Reaction Paths

Alberto Baiardi, Stephanie A. Grimmel, Miguel Steiner et al. · Accounts of Chemical Research · 2021 · 44 citations · Full text

Natural Sciences, Chemistry, Physics +17