molecular dynamic study Latest Research Papers

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

Waste Management ◽

10.1016/j.wasman.2021.12.022 ◽

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

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

Chemical Engineering Journal ◽

10.1016/j.cej.2021.133958 ◽

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

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

Journal of Computational Biophysics and Chemistry ◽

10.1142/s2737416522500065 ◽

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

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

Computers in Biology and Medicine ◽

10.1016/j.compbiomed.2021.105025 ◽

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

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Experimental and molecular dynamic study on the interfacial strengthening mechanism of PE fiber/cement mortar using advanced oxidation processes

Construction and Building Materials ◽

10.1016/j.conbuildmat.2021.125144 ◽

2021 ◽

Vol 309 ◽

pp. 125144

Author(s):

Zeyu Lu ◽

Ran Yin ◽

Jie Yao ◽

Baojun Zhao

Keyword(s):

Molecular Dynamic ◽

Advanced Oxidation Processes ◽

Cement Mortar ◽

Advanced Oxidation ◽

Strengthening Mechanism ◽

Dynamic Study ◽

Oxidation Processes ◽

Molecular Dynamic Study

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

ChemPhysChem ◽

10.1002/cphc.202100620 ◽

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

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

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.117852 ◽

2021 ◽

pp. 117852

Author(s):

Aliyeh Mehranfar ◽

Mohammad Khavani ◽

Mohammad Izadyar

Keyword(s):

Molecular Dynamic ◽

Dynamic Study ◽

Molecular Dynamic Study

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Molecular dynamic study of alcohol-based deep eutectic solvents

The Journal of Chemical Physics ◽

10.1063/5.0058561 ◽

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

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

Theoretical Chemistry Accounts ◽

10.1007/s00214-021-02825-x ◽

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

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

Chemical Engineering Journal ◽

10.1016/j.cej.2021.131529 ◽

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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molecular dynamic study
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

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

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

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

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

Experimental and molecular dynamic study on the interfacial strengthening mechanism of PE fiber/cement mortar using advanced oxidation processes

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

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

Molecular dynamic study of alcohol-based deep eutectic solvents

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

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

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molecular dynamic studyRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

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

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

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

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

Experimental and molecular dynamic study on the interfacial strengthening mechanism of PE fiber/cement mortar using advanced oxidation processes

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

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

Molecular dynamic study of alcohol-based deep eutectic solvents

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

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

molecular dynamic study
Recently Published Documents