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Npj Computational Materials|February 18, 2025
Outlier-detection for reactive machine learned potential energy surfacesLuis Itza Vazquez-Salazar, Silvan Käser, Markus MeuwlyJournal of Inorganic Biochemistry|November 4, 2004
The first supramolecular orthovanadate receptor -- structural mimics of vanadium haloperoxidaseXiao-An Zhang, Markus Meuwly, Wolf-D WoggonChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|July 13, 2006
New experimental and theoretical results for argon broadening and shift of HCO+ rotational linesGiovanni Buffa, Luca Dore, Francesca Tinti, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|September 25, 2008
Experimental and theoretical study of helium broadening and shift of HCO+ rotational linesGiovanni Buffa, Luca Dore, Francesca Tinti, et al.Journal of Chemical Theory and Computation|September 4, 2024
Kernel-Based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular SimulationsEric Boittier, Kai Töpfer, Mike Devereux, et al.Journal of Computational Chemistry|April 1, 2005
Electrostatic energies and forces computed without explicit interparticle interactions: a linear time complexity formulationRobert J Petrella, Martin KarplusThe Journal of Physical Chemistry. B|June 28, 2006
One-dimensional free-energy profiles of complex systems: progress variables that preserve the barriersSergei V Krivov, Martin KarplusProteins|March 5, 2004
The role of carbon-donor hydrogen bonds in stabilizing tryptophan conformationsRobert J Petrella, Martin KarplusJournal of Chemical Theory and Computation|May 7, 2021
Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning ModelsSilvan Käser, Eric D Boittier, Meenu Upadhyay, et al.Chemical Science|November 25, 2022
Uncertainty quantification for predictions of atomistic neural networksLuis Itza Vazquez-Salazar, Eric D Boittier, Markus MeuwlyPageof 41