scholarly journals Recombination and chemical energy accommodation coefficients from chemical dynamics simulations: O/O2 mixtures reacting over a β-cristobalite (001) surface

2011 ◽  
Vol 13 (39) ◽  
pp. 17494 ◽  
Author(s):  
Víctor Morón ◽  
Pablo Gamallo ◽  
Ludovic Martin-Gondre ◽  
Cédric Crespos ◽  
Pascal Larregaray ◽  
...  
Keyword(s):  
Chemical Energy ◽  
Chemical Dynamics ◽  
Energy Accommodation ◽  
Accommodation Coefficients ◽  
Dynamics Simulations

Data Reduction Through Increased Data Utilization in Chemical Dynamics Simulations

2017 ◽  
Vol 9 ◽  
pp. 57-66 ◽  
Author(s):  
Misha Ahmadian ◽  
Yu Zhuang ◽  
William L. Hase ◽  
Yong Chen
Keyword(s):  
Data Reduction ◽  
Chemical Dynamics ◽  
Data Utilization ◽  
Dynamics Simulations

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

2014 ◽  
Vol 185 (3) ◽  
pp. 1074-1080 ◽  
Author(s):  
Upakarasamy Lourderaj ◽  
Rui Sun ◽  
Swapnil C. Kohale ◽  
George L. Barnes ◽  
Wibe A. de Jong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Software Package ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Chemical Dynamics ◽  
Tight Coupling ◽  
Dynamics Simulations

Chemical Dynamics Simulations on Association and Ensuing Dissociation of a Benzene–Hexafluorobenzene Molecular System

2019 ◽  
Vol 123 (24) ◽  
pp. 5019-5026 ◽  
Author(s):  
Himashree Mahanta ◽  
Daradi Baishya ◽  
Sk. Samir Ahamed ◽  
Amit K. Paul
Keyword(s):  
Molecular System ◽  
Chemical Dynamics ◽  
Dynamics Simulations

Energy accommodation coefficients of internally excited molecules

1981 ◽  
Vol 75 (9) ◽  
pp. 4621-4625 ◽  
Author(s):  
D. R. Anderson ◽  
E.‐H. Lee ◽  
R. H. Pildes ◽  
S. L. Bernasek
Keyword(s):  
Energy Accommodation ◽  
Accommodation Coefficients ◽  
Excited Molecules
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