scholarly journals Structural dynamics of an excited donor–acceptor complex from ultrafast polarized infrared spectroscopy, molecular dynamics simulations, and quantum chemical calculations

2019 ◽  
Vol 21 (22) ◽  
pp. 11797-11809 ◽  
Author(s):  
Christopher A. Rumble ◽  
Eric Vauthey
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Structural Dynamics ◽  
Quantum Chemical ◽  
Large Scale ◽  
Acceptor Complex ◽  
Polarized Infrared Spectroscopy ◽  
Donor Acceptor ◽  
Dynamics Simulations

Infrared anisotropy experiments and mixed quantum/classical computations demonstrate large scale reorientation following excitation of a donor/acceptor complex.

scholarly journals Large-scale molecular dynamics simulations of TiN/TiN(001) epitaxial film growth

2016 ◽  
Vol 34 (4) ◽  
pp. 041509 ◽  
Author(s):  
Daniel Edström ◽  
Davide G. Sangiovanni ◽  
Lars Hultman ◽  
Ivan Petrov ◽  
J. E. Greene ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Epitaxial Film ◽  
Film Growth ◽  
Dynamics Simulations ◽  
Epitaxial Film Growth

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.

scholarly journals Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations

Nano Letters ◽  
2017 ◽  
Vol 17 (10) ◽  
pp. 5919-5924 ◽  
Author(s):  
Zheyong Fan ◽  
Petri Hirvonen ◽  
Luiz Felipe C. Pereira ◽  
Mikko M. Ervasti ◽  
Ken R. Elder ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Grain Size ◽  
Molecular Dynamics Simulations ◽  
Thermal Transport ◽  
Large Scale ◽  
Size Scaling ◽  
Dynamics Simulations ◽  
Bimodal Grain Size

Large-scale molecular dynamics simulations of nanomachining

2017 ◽  
pp. 141-177 ◽  
Author(s):  
Stefan J. Eder ◽  
Ulrike Cihak-Bayr ◽  
Davide Bianchi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Large Scale ◽  
Dynamics Simulations
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