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, F. E. Abeng, Abhinay Thakur, Konstantin P. Katin, Elyor Berdimurodov, Titus Chinedu Egbosiuba, Eno E. Ebenso
Topics & Concepts
ChemistryMoleculeMechanism (biology)Computational chemistrySurface (topology)Group (periodic table)StereochemistryOrganic chemistryQuantum mechanicsMathematicsGeometryPhysicsMetal-Organic Frameworks: Synthesis and ApplicationsSurface Chemistry and CatalysisCopper-based nanomaterials and applications