Articles with public access mandates - Debasish KonerLearn more
Not available anywhere: 6
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
Mandates: Swiss National Science Foundation
Ab initio electronic structure investigation of protonated mixed rare gas dimers [NeHHe]+,[ArHHe]+ and [ArHNe]+
D Koner, A Vats, M Vashishta, AN Panda
Computational and Theoretical Chemistry 1000, 19-25, 2012
Mandates: Department of Science & Technology, India
Quantum and quasiclassical dynamical simulations for the Ar2H+ on a new global analytical potential energy surface
D Koner
The Journal of Chemical Physics 154 (5), 2021
Mandates: Department of Science & Technology, India
Quantum and Classical Dynamics of the N(2D) + N2 Reaction on Its Ground Doublet State N3(12A″) Potential Energy Surface
S Korutla, D Koner, AJC Varandas, RR Tammineni
The Journal of Physical Chemistry A 125 (25), 5650-5660, 2021
Mandates: Department of Science & Technology, India, Fundação para a Ciência e a …
High-resolution electronic and vibrational spectroscopy of small-to-medium sized molecules with ab initio potential energy surface
S Ray, D Koner, P Mondal
Electronic Structure 5 (1), 013001, 2023
Mandates: Department of Science & Technology, India
Theoretical study of S + SH reaction on its ground state HS2(X2A″) potential energy surface
A Tak, K Srikanth, A Kumar, D Koner, T González-Lezana, AJC Varandas, ...
Molecular Physics, e2362385, 2024
Mandates: Department of Science & Technology, India, Fundação para a Ciência e a …
Available somewhere: 36
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
Mandates: Swiss National Science Foundation
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
Mandates: Swiss National Science Foundation
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
Mandates: Swiss National Science Foundation, US Department of Defense
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
Mandates: Swiss National Science Foundation, US Department of Defense
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
Mandates: Swiss National Science Foundation, US Department of Defense
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
Mandates: Swiss National Science Foundation, US Department of Defense
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
Mandates: Swiss National Science Foundation, US Department of Defense
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
Mandates: Swiss National Science Foundation, US Department of Defense
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
Mandates: Swiss National Science Foundation, US Department of Defense, European Commission
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
Mandates: Swiss National Science Foundation, US Department of Defense
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
Mandates: Department of Science & Technology, India
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
Mandates: Swiss National Science Foundation, US Department of Defense
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
Mandates: Department of Science & Technology, India, Government of Spain
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
Mandates: Department of Science & Technology, India, Government of Spain
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