Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation

Chikaodili Anadebe, Valentine; Abeng, Fidelis E.; Thakur, Abhinay; Katin, Konstantin P.; Berdimurodov, Elyor; Chinedu Egbosiuba, Titus; Ebenso, Eno E.

doi:10.1016/j.comptc.2024.114702

Computational and Theoretical Chemistry

2024

DOI: 10.1016/j.comptc.2024.114702

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Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation

Valentine Chikaodili Anadebe,

Fidelis E. Abeng,

Abhinay Thakur

et al.

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Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation

Cited by 3 publications

References 70 publications

Rheological and anticorrosion study of Piper chaba extract and coating for mild steel in 2M H2SO4

Rheological and anticorrosion study of Piper chaba extract and coating for mild steel in 2M H2SO4

Synthesis investigation and exploring of new tetraglycidyl bisurea bisphenyl S polyepoxide as an excellent corrosion inhibitory resin for mild steel in 1M HCl environment: Comprehensive approaches

Corrosion inhibition assessment of the Curcumis melon extract on low-carbon steel in 0.5 M H2SO4 using potentiodynamic polarization, electrochemical impedance spectroscopy, scanning electron microscope, DFT and MD simulation studies

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Surface interaction and inhibition mechanism prediction of Aciclovir molecule on Fe (110) using computational model based on DFT, RDF and MD simulation

Cited by 3 publications

References 70 publications

Rheological and anticorrosion study of Piper chaba extract and coating for mild steel in 2M H2SO4

Rheological and anticorrosion study of Piper chaba extract and coating for mild steel in 2M H2SO4

Synthesis investigation and exploring of new tetraglycidyl bisurea bisphenyl S polyepoxide as an excellent corrosion inhibitory resin for mild steel in 1M HCl environment: Comprehensive approaches

Corrosion inhibition assessment of the Curcumis melon extract on low-carbon steel in 0.5 M H2SO4 using potentiodynamic polarization, electrochemical impedance spectroscopy, scanning electron microscope, DFT and MD simulation studies

Contact Info

Product

Resources

About

Rheological and anticorrosion study of Piper chaba extract and coating for mild steel in 2M H2SO4

Rheological and anticorrosion study of Piper chaba extract and coating for mild steel in 2M H2SO4