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Formation and Stabilization of Ground and Excited State Singlet O upon Recombination of P Oxygen on Amorphous Solid Water
Marco Pezzella, Debasish Koner, Markus Meuwly
The recombination dynamics of P oxygen atoms on cold amorphous solid water to form triplet and singlet molecular oxygen (O) is followed under conditions representative for…
Reactive Dynamics and Spectroscopy of Hydrogen Transfer from Neural Network-Based Reactive Potential Energy Surfaces
Silvan Käser, Oliver T. Unke, Markus Meuwly
The in silico exploration of chemical, physical and biological systems requires accurate and efficient energy functions to follow their nuclear dynamics at a molecular and atomisti…
The Reaction: Thermal and Vibrational Relaxation Rates for the A, A and A States
Juan Carlos San Vicente Veliz, Debasish Koner, Max Schwilk +2
The kinetics and vibrational relaxation of the reaction is investigated over a wide temperature ra…
High-Dimensional Potential Energy Surfaces for Molecular Simulations
Oliver T. Unke, Debasish Koner, Sarbani Patra +2
An overview of computational methods to describe high-dimensional potential energy surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy, com…
Near dissociation states for H-He on MRCI and FCI potential energy surfaces
Debasish Koner, Juan Carlos San Vicente Veliz, Ad van der Avoird +1
A new analytical potential energy surface (PES) has been constructed for H-He using a reproducing kernel Hilbert space (RKHS) representation from an extensive number of $ab i…
Machine Learning Potential Energy Surfaces
Oliver T. Unke, Markus Meuwly
Machine Learning techniques can be used to represent high-dimensional potential energy surfaces for reactive chemical systems. Two such methods are based on a reproducing kernel Hi…
Long-range vs. short-range effects in cold molecular ion-neutral collisions: Charge exchange of Rb with N and O
Alexander D. Dörfler, Pascal Eberle, Debasish Koner +3
We report a study of cold charge-transfer (CT) collisions of Rb atoms with N and O ions in the mK regime using a dynamic ion-neutral hybrid trapping experiment. State-…
Reactive Atomistic Simulations of Diels-Alder Reactions: the Importance of Molecular Rotations
Uxía Rivero, Oliver T. Unke, Markus Meuwly +1
The Diels-Alder reaction between 2,3-dibromo-1,3-butadiene and maleic anhydride has been studied by means of multisurface adiabatic reactive molecular dynamics and the PhysNet neur…
PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments and Partial Charges
Oliver T. Unke, Markus Meuwly
In recent years, machine learning (ML) methods have become increasingly popular in computational chemistry. After being trained on appropriate ab initio reference data, these metho…