direct dynamics
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Direct Dynamics

2021 ◽  
pp. 207-246
Author(s):  
Dan B. Marghitu ◽  
Hamid Ghaednia ◽  
Jing Zhao
Keyword(s):  
Direct Dynamics

Direct Dynamics with Nuclear–Electronic Orbital Density Functional Theory

2021 ◽  
Author(s):  
Zhen Tao ◽  
Qi Yu ◽  
Saswata Roy ◽  
Sharon Hammes-Schiffer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Direct Dynamics ◽  
Orbital Density

scholarly journals Ab Initio Direct Dynamics

2021 ◽  
Author(s):  
H. Bernhard Schlegel
Keyword(s):  
Ab Initio ◽  
Direct Dynamics

Direct Dynamics Simulations of Hyperthermal O(3P) Collisions with Pristine, Defected, Oxygenated, and Nitridated Graphene Surfaces

2021 ◽  
Author(s):  
Bhumika Jayee ◽  
Reed Nieman ◽  
Timothy K. Minton ◽  
William L. Hase ◽  
Hua Guo
Keyword(s):  
Direct Dynamics ◽  
Dynamics Simulations

scholarly journals Improved algorithm for the direct dynamics variational multi-configurational Gaussian method

2021 ◽  
Vol 154 (12) ◽  
pp. 124127
Author(s):  
Georgia Christopoulou ◽  
Antonia Freibert ◽  
Graham A. Worth
Keyword(s):  
Direct Dynamics ◽  
Gaussian Method ◽  
Improved Algorithm

Direct dynamics simulations on the atomic mechanisms of 4O+ + CH3I reaction

2021 ◽  
Vol 461 ◽  
pp. 116504
Author(s):  
Haixue Cheng ◽  
Siwei Zhao ◽  
Meng Gu ◽  
Xu Liu ◽  
Jiaxu Zhang ◽  
...  
Keyword(s):  
Direct Dynamics ◽  
Dynamics Simulations

Direct Dynamics Simulations of the 3CH2 + 3O2 Reaction at High Temperature

2021 ◽  
Author(s):  
Sandhiya Lakshmanan ◽  
Subha Pratihar ◽  
William L. Hase
Keyword(s):  
High Temperature ◽  
Direct Dynamics ◽  
Dynamics Simulations
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