Competitive adsorption of methanol co-solvent and dioctyl phthalate on functionalized graphene sheet: Integrated investigation by molecular dynamics simulations and quantum chemical calculations

2021 ◽  
Author(s):  
Peng Yi ◽  
Xiangzhi Zuo ◽  
Di Lang ◽  
Min Wu ◽  
Wei Dong ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Graphene Sheet ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Competitive Adsorption ◽  
Dioctyl Phthalate ◽  
Functionalized Graphene ◽  
Dynamics Simulations

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.

Raman optical activity of tetra-alanine in the poly(l-proline) II type peptide conformation

2017 ◽  
Vol 19 (3) ◽  
pp. 2078-2086 ◽  
Author(s):  
Masakazu Furuta ◽  
Tomotsumi Fujisawa ◽  
Hiroyasu Urago ◽  
Takahiro Eguchi ◽  
Takahito Shingae ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemical Calculations ◽  
Optical Activity ◽  
Quantum Chemical ◽  
Peptide Conformation ◽  
Raman Optical Activity ◽  
Dynamics Simulations

Raman optical activity spectra of tetra-alanine was characterized by quantum chemical calculations combined with molecular dynamics simulations.

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