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Debasish Koner
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High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning
OT Unke, D Koner, S Patra, S Käser, M Meuwly
Machine Learning: Science and Technology 1 (1), 013001, 2020
742020
Long-range versus short-range effects in cold molecular ion-neutral collisions
AD Dörfler, P Eberle, D Koner, M Tomza, M Meuwly, S Willitsch
Nature communications 10 (1), 5429, 2019
692019
The C (3P)+ NO (X2Π)→ O (3P)+ CN (X2Σ+), N (2D)/N (4S)+ CO (X1Σ+) reaction: Rates, branching ratios, and final states from 15 k to 20 000 k
D Koner, RJ Bemish, M Meuwly
The Journal of chemical physics 149 (9), 2018
592018
Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation
D Koner, OT Unke, K Boe, RJ Bemish, M Meuwly
The Journal of chemical physics 150 (21), 2019
522019
Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone
D Koner, M Meuwly
Journal of Chemical Theory and Computation 16 (9), 5474–5484, 2020
482020
Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N2O and dynamics for the N + NO ↔ O + N2 and N2 + O → 2N + O reactions
D Koner, JC San Vicente Veliz, RJ Bemish, M Meuwly
Phys. Chem. Chem. Phys. 22 (33), 18488-18498, 2020
422020
Near dissociation states for H 2+–He on MRCI and FCI potential energy surfaces
D Koner, JCSV Veliz, A van der Avoird, M Meuwly
Physical Chemistry Chemical Physics 21 (45), 24976-24983, 2019
392019
Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics
D Koner, SM Salehi, P Mondal, M Meuwly
The Journal of chemical physics 153 (1), 2020
332020
Machine Learning Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL, and PhysNet
S Käser, D Koner, AS Christensen, OA von Lilienfeld, M Meuwly
The Journal of Physical Chemistry A 124 (42), 8853-8865, 2020
312020
The N (4S)+ O2 (X3Sigma) O (3P)+ NO (X2Pi) reaction: thermal and vibrational relaxation rates for the 2A', 4A'and 2A''states
JC San Vicente Veliz, D Koner, M Schwilk, RJ Bemish, M Meuwly
Physical Chemistry Chemical Physics 22 (7), 3927-3939, 2020
302020
Spontaneous Generation of Aryl Carbocations from Phenols in Aqueous Microdroplets: Aromatic SN1 Reactions at the Air–Water Interface
A Nandy, A Kumar, S Mondal, D Koner, S Banerjee
Journal of the American Chemical Society 145 (29), 15674-15679, 2023
232023
Vibrational Spectroscopy of N3– in the Gas and Condensed Phase
SM Salehi, D Koner, M Meuwly
The Journal of Physical Chemistry B 123 (15), 3282-3290, 2019
222019
The C (3 P)+ O 2 (3 Σ g−)→ CO 2↔ CO (1 Σ+)+ O (1 D)/O (3 P) reaction: thermal and vibrational relaxation rates from 15 K to 20000 K
JCSV Veliz, D Koner, M Schwilk, RJ Bemish, M Meuwly
Physical Chemistry Chemical Physics 23 (19), 11251-11263, 2021
212021
Scattering study of the Ne+ NeH+ (v= 0, j= 0)→ NeH++ Ne reaction on an ab initio based analytical potential energy surface
D Koner, L Barrios, T González-Lezana, AN Panda
The Journal of chemical physics 144 (3), 2016
212016
Wave packet and statistical quantum calculations for the He+ NeH+→ HeH++ Ne reaction on the ground electronic state
D Koner, L Barrios, T González-Lezana, AN Panda
The Journal of Chemical Physics 141 (11), 2014
212014
Dynamics on multiple potential energy surfaces: quantitative studies of elementary processes relevant to hypersonics
D Koner, RJ Bemish, M Meuwly
The Journal of Physical Chemistry A 124 (31), 6255-6269, 2020
202020
Machine learning product state distributions from initial reactant states for a reactive atom–diatom collision system
J Arnold, JC San Vicente Veliz, D Koner, N Singh, RJ Bemish, M Meuwly
The Journal of Chemical Physics 156 (3), 2022
192022
State-to-State Dynamics of the Ne + HeH+ (v = 0, j = 0) → NeH+(v′, j′) + He Reaction
D Koner, L Barrios, T González-Lezana, AN Panda
The Journal of Physical Chemistry A 120 (27), 4731-4741, 2016
192016
Quantum Dynamical Study of the He + NeH+ Reaction on a New Analytical Potential Energy Surface
D Koner, AN Panda
The Journal of Physical Chemistry A 117 (49), 13070-13078, 2013
192013
The N (4 S)+ O 2 (X 3 Σ− g)↔ O (3 P)+ NO (X 2 Π) reaction: thermal and vibrational relaxation rates for the 2 A′, 4 A′ and 2 A′′ states
JCSV Veliz, D Koner, M Schwilk, RJ Bemish, M Meuwly
Physical Chemistry Chemical Physics 22 (7), 3927-3939, 2020
182020
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