68 citations · 484 across the 20 of their papers we have counts for
20 papers
Compositional fluctuations and polymorph selection in crystallization of model soft colloids
Abhilasha Kumari, Gadha Ramesh, Debasish Koner +2
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamenta…
The Bigger the Better? Accurate Molecular Potential Energy Surfaces from Minimalist Neural Networks
Silvan Käser, Debasish Koner, Markus Meuwly
Atomistic simulations are a powerful tool for studying the dynamics of molecules, proteins, and materials on wide time and length scales. Their reliability and predictiveness, howe…
Microscopic pathways of transition from low-density to high-density amorphous phase of water
Gadha Ramesh, Ved Mahajan, Debasish Koner +1
Much attention has been devoted to understanding the microscopic pathways of phase transition between two equilibrium condensed phases (such as liquids and solids). However, the mi…
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…
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…
Photodissociation dynamics of N
Sarbani Patra, Juan Carlos San Vicente Veliz, Debasish Koner +2
The photodissociation dynamics of N excited from its ground to the first excited singlet and triplet states is investigated. Three dimensional potential en…
Machine Learning Product State Distributions from Initial Reactant States for a Reactive Atom-Diatom Collision System
Julian Arnold, Juan Carlos San Vicente Veliz, Debasish Koner +3
A machine learned (ML) model for predicting product state distributions from specific initial states (state-to-distribution or STD) for reactive atom-diatom collisions is presented…
The C(P) + O() CO CO()+ O(D)/O(P) Reaction: Thermal and Vibrational Relaxation Rates from 15 K to 20000 K
Juan Carlos San Vicente Veliz, Debasish Koner, Max Schwilk +2
Thermal rates for the C(P) + O() CO()+ O(D)/O(P) reaction are investigated over a wide temperature range based on quasi classica…
ML Models of Vibrating HCO: Comparing Reproducing Kernels, FCHL and PhysNet
Silvan Käser, Debasish Koner, Anders S. Christensen +2
Machine Learning (ML) has become a promising tool for improving the quality of atomistic simulations. Using formaldehyde as a benchmark system for intramolecular interactions, a co…
Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions
Julian Arnold, Debasish Koner, Silvan Käser +3
Machine learning-based models to predict product state distributions from a distribution of reactant conditions for atom-diatom collisions are presented and quantitatively tested.…
Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone
Debasish Koner, Markus Meuwly
Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is…
N: Full-Dimensional Potential Energy Surface, Vibrational Energy Levels and Ground State Dynamics
Debasish Koner, Max Schwilk, Sarbani Patra +2
The fundamentals and higher vibrationally excited states for the N ion in its electronic ground state have been determined from quantum bound state calculations on 3-dimensio…
Perspective: Non-conventional Force Fields for Applications in Spectroscopy and Chemical Reaction Dynamics
D. Koner, M. S. Salehi, P. Mondal +1
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. P…
Dynamics on Multiple Potential Energy Surfaces: Quantitative Studies of Elementary Processes Relevant to Hypersonics
Debasish Koner, Raymond J. Bemish, Markus Meuwly
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energ…
Accurate Reproducing Kernel-Based Potential Energy Surfaces for the Triplet Ground States of NO and Dynamics for the N+NOO+N and N+O2N+O Reactions
Debasish Koner, Juan Carlos San Vicente Veliz, Raymond J. Bemish +1
Accurate potential energy surfaces (PESs) have been determined for the A and A states of NO using electronic structure calculations at the multireference configu…
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…
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…
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-…