Zobrazeno 1 - 10
of 142
pro vyhledávání: '"Bemish, Raymond"'
Publikováno v:
J. Phys. Chem. A 126, 7971 (2022)
The prediction of product translational, vibrational, and rotational energy distributions for arbitrary initial conditions for reactive atom+diatom collisions is of considerable practical interest in atmospheric re-entry. Due to the large number of a
Externí odkaz:
http://arxiv.org/abs/2209.00379
Autor:
Goswami, Sugata, Veliz, Juan Carlos San Vicente, Upadhyay, Meenu, Bemish, Raymond J., Meuwly, Markus
The dynamics of the C($^{3}$P) + O$_{2}$($^3\Sigma_{g}^{-}$) $\rightarrow$ CO($^{1}\Sigma^{+}$)+ O($^{1}$D) reaction on its electronic ground state is investigated by using time-dependent wave packet propagation (TDWP) and quasi-classical trajectory
Externí odkaz:
http://arxiv.org/abs/2206.10958
Autor:
Arnold, Julian, Veliz, Juan Carlos San Vicente, Koner, Debasish, Singh, Narendra, Bemish, Raymond J., Meuwly, Markus
Publikováno v:
J. Chem. Phys. 156, 034301 (2022)
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 and quantitatively tested for the N($^4$S)+O$_{2}$(X$^3 \Sigma_{\rm g
Externí odkaz:
http://arxiv.org/abs/2111.03563
Publikováno v:
In Artificial Intelligence Chemistry June 2024 2(1)
Autor:
Veliz, Juan Carlos San Vicente, Koner, Debasish, Schwilk, Max, Bemish, Raymond J., Meuwly, Markus
Thermal rates for the C($^3$P) + O$_2$($^3 \Sigma_g^-$) $\leftrightarrow$ CO($^1 \Sigma^+$)+ O($^1$D)/O($^3$P) reaction are investigated over a wide temperature range based on quasi classical trajectory (QCT) simulations on 3-dimensional, reactive po
Externí odkaz:
http://arxiv.org/abs/2103.06521
Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions
Autor:
Arnold, Julian, Koner, Debasish, Käser, Silvan, Singh, Narendra, Bemish, Raymond J., Meuwly, Markus
Publikováno v:
J. Phys. Chem. A 2020, 124, 35, 7177-7190
Machine learning-based models to predict product state distributions from a distribution of reactant conditions for atom-diatom collisions are presented and quantitatively tested. The models are based on function-, kernel- and grid-based representati
Externí odkaz:
http://arxiv.org/abs/2005.14463
Publikováno v:
J. Phys. Chem. A 2020, 124, 31, 6255-6269
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state species need to
Externí odkaz:
http://arxiv.org/abs/2002.05087
Publikováno v:
Phys. Chem. Chem. Phys., 2020, 22, 18488-8498
Accurate potential energy surfaces (PESs) have been determined for the $^3$A$'$ and $^3$A$''$ states of N$_2$O using electronic structure calculations at the multireference configuration interaction level with Davidson correction (MRCI+Q) and the aug
Externí odkaz:
http://arxiv.org/abs/2002.02310
Autor:
Veliz, Juan Carlos San Vicente, Koner, Debasish, Schwilk, Max, Bemish, Raymond J., Meuwly, Markus
Publikováno v:
Phys. Chem. Chem. Phys., 2020, 22, 3927-3939
The kinetics and vibrational relaxation of the ${\rm N}(^4S) +{\rm O}_2(X^3\Sigma^-_g) \leftrightarrow {\rm O}(^3P) + {\rm NO}(X^2\Pi)$ reaction is investigated over a wide temperature range based on quasiclassical trajectory simulations on 3-dimensi
Externí odkaz:
http://arxiv.org/abs/1911.04792
Autor:
Arnold, Julian, San Vicente Veliz, Juan Carlos, Koner, Debasish, Singh, Narendra, Bemish, Raymond J., Meuwly, Markus
Publikováno v:
Journal of Chemical Physics; 1/21/2022, Vol. 156 Issue 3, p1-12, 12p