Mechanical and heat transport properties of Ti1−xZrxNiSn half-Heuslers: A molecular dynamic simulation study using ab initio-based interaction potentials

Computational Materials Science ◽

10.1016/j.commatsci.2021.111147 ◽

2022 ◽

Vol 204 ◽

pp. 111147

Author(s):

Joaquin Miranda ◽

Thomas Gruhn

Keyword(s):

Ab Initio ◽

Molecular Dynamic Simulation ◽

Transport Properties ◽

Molecular Dynamic ◽

Heat Transport ◽

Dynamic Simulation ◽

Simulation Study ◽

Interaction Potentials ◽

Heat Transport Properties ◽

Molecular Dynamic Simulation Study

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The dynamics and spectroscopic fingerprint of hydroxyl radical generation through water dimer ionization: ab initio molecular dynamic simulation study

Physical Chemistry Chemical Physics ◽

10.1039/c2cp42331f ◽

2012 ◽

Vol 14 (38) ◽

pp. 13402 ◽

Author(s):

Ming-Kang Tsai ◽

Jer-Lai Kuo ◽

Jian-Ming Lu

Keyword(s):

Hydroxyl Radical ◽

Ab Initio ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Study ◽

Water Dimer ◽

Radical Generation ◽

Molecular Dynamic Simulation Study

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Molecular interaction in binary mixtures of 3-Bromoanisole and methanol: A microwave dielectric relaxation spectroscopy and molecular dynamic simulation study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.115186 ◽

2021 ◽

Vol 325 ◽

pp. 115186

Author(s):

H.P. Vankar ◽

V.A. Rana ◽

S. Dey ◽

H.D. Patel ◽

V.K. Jain

Keyword(s):

Dielectric Relaxation ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Binary Mixtures ◽

Dynamic Simulation ◽

Simulation Study ◽

Molecular Interaction ◽

Dielectric Relaxation Spectroscopy ◽

Microwave Dielectric ◽

Molecular Dynamic Simulation Study

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Black tea bioactives as inhibitors of multiple targets of SARS-CoV-2 (3CLpro, PLpro and RdRp): a virtual screening and molecular dynamic simulation study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1897679 ◽

2021 ◽

pp. 1-24

Author(s):

Madhurjya Gogoi ◽

Meghali Borkotoky ◽

Sangeeta Borchetia ◽

Pritom Chowdhury ◽

Saurov Mahanta ◽

...

Keyword(s):

Virtual Screening ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Study ◽

Black Tea ◽

Multiple Targets ◽

Molecular Dynamic Simulation Study

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SUPRAMOLECULAR SYSTEMS BEHAVIOR AT THE AIR-WATER INTERFACE. MOLECULAR DYNAMIC SIMULATION STUDY.

10.1063/1.2989083 ◽

2008 ◽

Author(s):

C. Sandoval ◽

M. Saavedra ◽

L. Gargallo ◽

D. Radić ◽

Alberto D’Amore ◽

...

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Study ◽

Water Interface ◽

Supramolecular Systems ◽

Air Water Interface ◽

Molecular Dynamic Simulation Study

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Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study

Journal of the Taiwan Institute of Chemical Engineers ◽

10.1016/j.jtice.2015.06.009 ◽

2016 ◽

Vol 58 ◽

pp. 528-535 ◽

Author(s):

Savaş Kaya ◽

Burak Tüzün ◽

Cemal Kaya ◽

Ime Bassey Obot

Keyword(s):

Amino Acids ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Corrosion Inhibition ◽

Simulation Study ◽

Quantum Chemical ◽

Molecular Dynamic Simulation Study

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Molecular dynamic simulation study of tribological mechanism of PI composites reinforced by CNTs with different orientations

Polymer Composites ◽

10.1002/pc.26476 ◽

2022 ◽

Author(s):

Mingkun Xu ◽

Qihua Wang ◽

Tingmei Wang ◽

Liming Tao ◽

Song Li

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Study ◽

Molecular Dynamic Simulation Study

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Temperature and indenter radius effects on mechanical properties of copper during nanoindentation: a molecular dynamic simulation study

The European Physical Journal B ◽

10.1140/epjb/s10051-021-00253-1 ◽

2021 ◽

Vol 94 (12) ◽

Author(s):

Iwan Halim Sahputra

Keyword(s):

Mechanical Properties ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Study ◽

Molecular Dynamic Simulation Study

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Effects of oscillating electric fields on conotoxin peptide conformation: A molecular dynamic simulation study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2020.107799 ◽

2021 ◽

Vol 103 ◽

pp. 107799

Author(s):

Sohni Singh Jain ◽

Abishek Suresh ◽

Elena Pirogova

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Electric Fields ◽

Simulation Study ◽

Peptide Conformation ◽

Molecular Dynamic Simulation Study

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Effects of Solid Fraction on Droplet Wetting and Vapor Condensation: A Molecular Dynamic Simulation Study

Langmuir ◽

10.1021/acs.langmuir.7b03193 ◽

2017 ◽

Vol 33 (43) ◽

pp. 12379-12388 ◽

Author(s):

Shan Gao ◽

Quanwen Liao ◽

Wei Liu ◽

Zhichun Liu

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Solid Fraction ◽

Simulation Study ◽

Vapor Condensation ◽

Molecular Dynamic Simulation Study

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Pharmacoinformatics exploration of polyphenol oxidases leading to novel inhibitors by virtual screening and molecular dynamic simulation study

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2017.02.012 ◽

2017 ◽

Vol 68 ◽

pp. 131-142 ◽

Author(s):

Mubashir Hassan ◽

Qamar Abbas ◽

Zaman Ashraf ◽

Ahmed A. Moustafa ◽

Sung-Yum Seo

Keyword(s):

Virtual Screening ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Simulation Study ◽

Polyphenol Oxidases ◽

Molecular Dynamic Simulation Study

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