molecular dynamic study
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A ReaxFF molecular dynamic study on pyrolysis behavior and sulfur transfer during pyrolysis of vulcanized natural rubber

2022 ◽  
Vol 139 ◽  
pp. 39-49
Author(s):  
Xin Wei ◽  
Jie Yu ◽  
Jiaxing Du ◽  
Lushi Sun
Keyword(s):  
Natural Rubber ◽  
Molecular Dynamic ◽  
Dynamic Study ◽  
Sulfur Transfer ◽  
Pyrolysis Behavior ◽  
Molecular Dynamic Study

Molecular dynamic study on mechanisms of polyvinylidene fluoride decomposition by using supercritical water

2021 ◽  
pp. 133958
Author(s):  
Jingwei Chen ◽  
Qiteng Wang ◽  
Hongda Wei ◽  
Tian Meng ◽  
E. Jiaqiang ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Supercritical Water ◽  
Polyvinylidene Fluoride ◽  
Dynamic Study ◽  
Molecular Dynamic Study

Identification of marine fungi-based antiviral agents as potential inhibitors of SARS-CoV-2 by molecular docking, ADMET and molecular dynamic study

2021 ◽  
Author(s):  
Mahnoor Qaisar ◽  
Shabbir Muhammad ◽  
Javed Iqbal ◽  
Rasheed Ahmad Khera ◽  
Abdullah G. Al-Sehemi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Molecular Dynamic ◽  
Marine Fungi ◽  
Antiviral Agents ◽  
Dynamic Study ◽  
Molecular Dynamic Study ◽  
Potential Inhibitors

scholarly journals Molecular dynamic study of SARS-CoV-2 with various S protein mutations and their effect on thermodynamic properties

2021 ◽  
pp. 105025
Author(s):  
Mohnad Abdalla ◽  
Wafa Ali Eltayb ◽  
Amr Ahmed El-Arabey ◽  
Kamal Singh ◽  
Xinyi Jiang
Keyword(s):  
Thermodynamic Properties ◽  
Molecular Dynamic ◽  
Dynamic Study ◽  
S Protein ◽  
Molecular Dynamic Study ◽  
Protein Mutations

scholarly journals Hydrogen bonding and vaporization thermodynamics in hexafluoroisopropanol‐acetone and ‐methanol mixtures. A joined cluster analysis and molecular dynamic study.

ChemPhysChem ◽  
2021 ◽  
Author(s):  
Gwydyon Marchelli ◽  
Johannes Ingenmey ◽  
Oldamur Holloczki ◽  
Alain Chaumont ◽  
Barbara Kirchner
Keyword(s):  
Cluster Analysis ◽  
Hydrogen Bonding ◽  
Molecular Dynamic ◽  
Dynamic Study ◽  
Molecular Dynamic Study

scholarly journals A Molecular Dynamic Study on the Ability of Phosphorene for Designing New Sensor for SARS-CoV-2 Detection

2021 ◽  
pp. 117852
Author(s):  
Aliyeh Mehranfar ◽  
Mohammad Khavani ◽  
Mohammad Izadyar
Keyword(s):  
Molecular Dynamic ◽  
Dynamic Study ◽  
Molecular Dynamic Study

Molecular dynamic study of alcohol-based deep eutectic solvents

2021 ◽  
Vol 155 (6) ◽  
pp. 064506
Author(s):  
Elisabete S. C. Ferreira ◽  
Iuliia V. Voroshylova ◽  
Nádia M. Figueiredo ◽  
M. Natália D. S. Cordeiro
Keyword(s):  
Molecular Dynamic ◽  
Deep Eutectic Solvents ◽  
Dynamic Study ◽  
Molecular Dynamic Study

Dielectric behavior of water in [bmim] [$$\hbox {Tf}_2$$N] room-temperature ionic liquid: molecular dynamic study

2021 ◽  
Vol 140 (9) ◽  
Author(s):  
Raúl Fuentes-Azcatl ◽  
Gabriel J. C. Araujo ◽  
Tuanan C. Lourenço ◽  
Cauê T. O. G. Costa ◽  
José Walkimar de M. Carneiro ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Molecular Dynamic ◽  
Room Temperature ◽  
Dielectric Behavior ◽  
Room Temperature Ionic Liquid ◽  
Dynamic Study ◽  
Molecular Dynamic Study

Thermal behaviour, kinetics and mechanisms of CO2 interactions with graphene: An atomic scale reactive molecular dynamic study

2021 ◽  
pp. 131529
Author(s):  
Kejiang Li ◽  
Rita Khanna ◽  
Hang Zhang ◽  
Alberto Conejo ◽  
Shufang Ma ◽  
...  
Keyword(s):  
Molecular Dynamic ◽  
Thermal Behaviour ◽  
Dynamic Study ◽  
Atomic Scale ◽  
Molecular Dynamic Study
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