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Theoretical assessments on the interaction between amino acids and the g-Mg<sub>3</sub>N<sub>2</sub>monolayer: dispersion corrected DFT and DFT-MD simulations

Mahyar Rezvani, Mohammad Astaraki, Atyeh Rahmanzadeh, Masoud Darvish Ganji

2021Physical Chemistry Chemical Physics72 citationsDOI

Abstract

DFT-D based MD simulations on the interaction between amino acids and g-Mg 3 N 2 monolayer in aqueous solution are presented.

Topics & Concepts

MonolayerAqueous solutionDispersion (optics)Computational chemistryDensity functional theoryChemistryAmino acidPhysical chemistryCrystallographyMaterials sciencePhysicsNanotechnologyQuantum mechanicsBiochemistryMXene and MAX Phase MaterialsInorganic Chemistry and Materials2D Materials and Applications
Theoretical assessments on the interaction between amino acids and the g-Mg<sub>3</sub>N<sub>2</sub>monolayer: dispersion corrected DFT and DFT-MD simulations | Litcius