Publications

Full publication list

Atomistic Simulations Computational Vibrational Spectroscopy Condensed Phase Simulations Force fields Hemoglobin Hypersonics machine learning Molecular Dynamics Molecular Simulation Multipolar Force Fields Myoglobin Nitric Oxide potential energy surfaces Proton Transfer Reactive Molecular Dynamics RKHS Spectroscopy truncated Hemoglobin vibrational relaxation Vibrational Spectroscopy

Show all

2021
1.

S. Käser; E. D. Boittier; M. Upadhyay; M. Meuwly

Transfer Learning to CCSD (T): Accurate Anharmonic Frequencies from Machine Learning Models Journal Article

In: J. Chem. Theo. Comput., 2021.

BibTeX | Tags: CCSD(T), machine learning