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Improving Potential Energy Surfaces Using Experimental Feshbach Resonance Tomography
Karl P. Horn, Luis Itza Vazquez-Salazar, Christiane P. Koch +1
The structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtainin…
On the Effect of Aleatoric and Epistemic Errors on the Learnability and Quality of NN-based Potential Energy Surfaces
S. Goswami, S. Käser, R. J. Bemish +1
The effect of noise in the input data for learning potential energy surfaces (PESs) based on neural networks for chemical applications is assessed. Noise in energies and forces can…
Molecular Simulation for Atmospheric Reaction Exploration and Discovery: Non-Equilibrium Dynamics, Roaming and Glycolaldehyde Formation Following Photo-Induced Decomposition of syn-Acetaldehyde Oxide
Meenu Upadhyay, Kai Töpfer, Markus Meuwly
The decomposition and chemical dynamics for vibrationally excited syn-CHCHOO is followed based on statistically significant numbers of molecular dynamics simulations. Using a n…
Low-Temperature Kinetics for the N + NO reaction: Experiment Guides the Way
Kevin M. Hickson, Juan Carlos San Vicente Veliz, Debasish Koner +1
The reaction N(4S) + NO -> O(3P) + N2 plays a pivotal role in the conversion of atomic to molecular nitrogen in dense interstellar clouds and in the atmosphere. Here we report a jo…
PhysNet Meets CHARMM: A Framework for Routine Machine Learning / Molecular Mechanics Simulations
Kaisheng Song, Silvan Käser, Kai Töpfer +2
Full dimensional potential energy surfaces (PESs) based on machine learning (ML) techniques provide means for accurate and efficient molecular simulations in the gas- and condensed…
Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions
Ardita Kilaj, Silvan Käser, Jia Wang +7
Recent advances in experimental methodology enabled studies of the quantum-state and conformational dependence of chemical reactions under precisely controlled conditions in the ga…
Transfer-Learned Potential Energy Surfaces: Towards Microsecond-Scale Molecular Dynamics Simulations in the Gas Phase at CCSD(T) Quality
Silvan Käser, Markus Meuwly
The rise of machine learning has greatly influenced the field of computational chemistry, and that of atomistic molecular dynamics simulations in particular. One of its most exciti…
Molecular-Level Understanding of the Ro-vibrational Spectra of NO in Gaseous, Supercritical and Liquid SF and Xe
Kai Töpfer, Debasish Koner, Shyamsunder Erramilli +2
The transition between the gas-, supercritical-, and liquid-phase behaviour is a fascinating topic which still lacks molecular-level understanding. Recent ultrafast two-dimensional…