Zobrazeno 1 - 10
of 42
pro vyhledávání: '"Debasish Koner"'
Autor:
Alexander D. Dörfler, Pascal Eberle, Debasish Koner, Michał Tomza, Markus Meuwly, Stefan Willitsch
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-10 (2019)
Studies on reactions between cold molecular ions and neutral atoms provide insights into intermolecular interactions. Here the authors explore the kinetics and dynamics of charge-transfer collisions between the cold N$${}_{2}^{+}$$ 2+ and O$${}_{2}^{
Externí odkaz:
https://doaj.org/article/ce1bc9e85c31448398f2769705442d67
Publikováno v:
Molecules, Vol 26, Iss 14, p 4206 (2021)
The study of the dynamics of atom–diatom reactions involving two rare gas (Rg) atoms and protons is of crucial importance given the astrophysical relevance of these processes. In a series of previous studies, we have been investigating a number of
Externí odkaz:
https://doaj.org/article/35c53a11ff30410a8dd3f1207fbf05fa
Autor:
Supratim Mondal, Yeswanth Sthanikam, Anubhav Kumar, Abhijit Nandy, Sutirtha Chattopadhyay, Debasish Koner, Nandyala Rukmangadha, Hulikal Narendra, Shibdas Banerjee
Publikováno v:
Analytical Chemistry. 95:8054-8062
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::59394803d75f3dec06ff21ac1bf29f01
https://doi.org/10.1021/acs.analchem.3c01019
https://doi.org/10.1021/acs.analchem.3c01019
Autor:
Supratim Mondal, Mithlesh Prasad Singh, Anubhav Kumar, Sutirtha Chattopadhyay, Abhijit Nandy, Yeswanth Sthanikam, Uddeshya Pandey, Debasish Koner, Limesh Marisiddappa, Shibdas Banerjee
Publikováno v:
Journal of Proteome Research. 22:967-976
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7675f9e21bb80250269e3203da693091
https://doi.org/10.1021/acs.jproteome.2c00768
https://doi.org/10.1021/acs.jproteome.2c00768
Publikováno v:
Physical Chemistry Chemical Physics. 25:13854-13863
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 joint experimental and computational investigation of the N + NO reactio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c97142a2120f2c7588955b963fa84fc
https://doi.org/10.1039/d3cp00584d
https://doi.org/10.1039/d3cp00584d
Publikováno v:
The Journal of Physical Chemistry A. 125:5650-5660
The initial state-selected dynamics of the N(2D) + N2(X1∑) → N2(X1∑) + N(2D) exchange reaction on its electronic ground doublet state N3(12A″) potential energy surface (PES) has been studied here by time-dependent quantum mechanics (TDQM) and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb4a9ab9045ce58ad9ba10cac4124923
https://doi.org/10.1021/acs.jpca.1c03198
https://doi.org/10.1021/acs.jpca.1c03198
Publikováno v:
Physical Chemistry Chemical Physics. 23:11251-11263
Thermal rates for the C(3P) + O2(3Σg−) ↔ CO(1Σ+)+ O(1D)/O(3P) reaction are investigated over a wide temperature range based on quasi classical trajectory (QCT) simulations on 3-dimensional, reactive potential energy surfaces (PESs) for the 1A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::baf14e36806f73f1d25e921d3e87ce89
https://doi.org/10.1039/d1cp01101d
https://doi.org/10.1039/d1cp01101d
Autor:
Sarbani, Patra, Juan Carlos, San Vicente Veliz, Debasish, Koner, Evan J, Bieske, Markus, Meuwly
Publikováno v:
The Journal of chemical physics. 156(12)
The photodissociation dynamics of N
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::8bc9513ee5febd0f070e5eca802890ac
https://pubmed.ncbi.nlm.nih.gov/35364866
https://pubmed.ncbi.nlm.nih.gov/35364866
Autor:
Debasish Koner, Silvan Käser, Anders S. Christensen, Markus Meuwly, O. Anatole von Lilienfeld
Publikováno v:
The Journal of Physical Chemistry A. 124:8853-8865
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 comparative assessm...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::62d5ce10624ffd339aeb5665fab3de5c
https://doi.org/10.1021/acs.jpca.0c05979
https://doi.org/10.1021/acs.jpca.0c05979
Autor:
Debasish Koner, Markus Meuwly
Publikováno v:
Journal of Chemical Theory and Computation. 16:5474-5484
Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, the scheme is most
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ca1c022ed7014ce88cf3f7298b3838ed
https://doi.org/10.1021/acs.jctc.0c00535
https://doi.org/10.1021/acs.jctc.0c00535