Influence of Substrate Dynamics on CO−MgO(001) BondingUsing Molecular Dynamics Snapshots in Quantum-Chemical Calculations

2006 ◽  
Vol 110 (11) ◽  
pp. 5473-5479 ◽  
Author(s):  
Björn Herschend ◽  
Micael Baudin ◽  
Kersti Hermansson
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Influence Of Substrate

Investigation of the interfacial behavior of organics on sulfide semiconductor surfaces by quantum chemical calculations and molecular dynamics simulations

2021 ◽  
Author(s):  
Haiding Zhu ◽  
Xuefeng Ren ◽  
Shengxiang Yan ◽  
Xingyou Liang ◽  
Liguo Gao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical Calculations ◽  
Organic Pollutants ◽  
Quantum Chemical ◽  
Semiconductor Surfaces ◽  
Interfacial Behavior ◽  
The World ◽  
Dynamics Simulations

The presence of organic pollutants in the world is harmful to our existence and the environment.

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