Solvatochromic Shift of Donor−Acceptor Substituted Bithiophene in Solvents of Different Polarity:  Quantum Chemical and Molecular Dynamics Simulations

2008 ◽  
Vol 112 (14) ◽  
pp. 4313-4322 ◽  
Author(s):  
Suci Meng ◽  
Jing Ma
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical ◽  
Solvatochromic Shift ◽  
Donor Acceptor ◽  
Dynamics Simulations

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.

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 Recognition of shorter and longer trimethyllysine analogues by epigenetic reader proteins

2018 ◽  
Vol 54 (19) ◽  
pp. 2409-2412 ◽  
Author(s):  
Abbas H. K. Al Temimi ◽  
Roman Belle ◽  
Kiran Kumar ◽  
Jordi Poater ◽  
Peter Betlem ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermodynamic Data ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Dynamics Simulations

Combined thermodynamic data, molecular dynamics simulations, and quantum chemical studies reveal that epigenetic reader proteins efficiently bind trimethylornithine and trimethylhomolysine.

Tight-binding quantum chemical molecular dynamics simulations for the elucidation of chemical reaction dynamics in SiC etching with SF6/O2 plasma

2016 ◽  
Vol 18 (11) ◽  
pp. 7808-7819 ◽  
Author(s):  
Hiroshi Ito ◽  
Takuya Kuwahara ◽  
Kentaro Kawaguchi ◽  
Yuji Higuchi ◽  
Nobuki Ozawa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reaction ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Reaction Dynamics ◽  
Chemical Reaction Dynamics ◽  
Dynamics Simulations ◽  
Quantum Chemical Molecular Dynamics ◽  
O2 Plasma

Simulations based on tight-binding quantum chemical molecular dynamics are performed to elucidate SiC etching mechanisms and to study SiC surface reactions with SF5 radicals and O atoms.

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