Yohannan S. Mary

Kollam, KL, India

Last Updated: 09/26/2026

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Found 38 publications

SERS analysis, DFT, and solution effects regarding the structural and optical characteristics of folic acid biomolecule adsorbed on a Cu3 metal cluster.

SERS analysis, DFT, and solution effects regarding the structural and optical characteristics of folic acid biomolecule adsorbed on a Cu3 metal cluster.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Published: February 04, 2024

Investigation of the interaction of thymine drugs with Be12O12 and Ca12O12 nanocages: A quantum chemical study.

Investigation of the interaction of thymine drugs with Be12O12 and Ca12O12 nanocages: A quantum chemical study.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Published: August 01, 2023

TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids.

TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids.

Journal: Journal of molecular modeling

Published: May 30, 2023

DFT, ADME studies and evaluation of the binding with HSA and MAO-B inhibitory potential of protoberberine alkaloids from Guatteria friesiana: theoretical insights of promising candidates for the treatment of Parkinson's disease.

DFT, ADME studies and evaluation of the binding with HSA and MAO-B inhibitory potential of protoberberine alkaloids from Guatteria friesiana: theoretical insights of promising candidates for the treatment of Parkinson's disease.

Journal: Journal of molecular modeling

Published: May 22, 2023

Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions.

Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions.

Journal: Journal of molecular modeling

Published: April 22, 2023

Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg12O12 nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study.

Theoretical study of glycoluril by highly symmetrical magnesium oxide Mg12O12 nanostructure: adsorption, detection, SERS enhancement, and electrical conductivity study.

Journal: Journal of molecular modeling

Published: July 01, 2022

Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations.

Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations.

Journal: Journal of molecular structure

Published: May 19, 2022

Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation.

Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation.

Journal: Journal of molecular modeling

Published: April 21, 2022

A foundational theoreticalAl12E12(E = N, P) adsorption and quinolone docking study: cage-quinolone pairs, optics and possible therapeutic and diagnostic applications.

A foundational theoreticalAl12E12(E = N, P) adsorption and quinolone docking study: cage-quinolone pairs, optics and possible therapeutic and diagnostic applications.

Journal: Journal of biomolecular structure & dynamics

Published: April 05, 2022

DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects.

DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects.

Journal: Journal of molecular modeling

Published: January 19, 2022

Theoretical model study of adsorbed antimalarial-graphene dimers: doping effects, photophysical parameters, intermolecular interactions, edge adsorption, and SERS.

Theoretical model study of adsorbed antimalarial-graphene dimers: doping effects, photophysical parameters, intermolecular interactions, edge adsorption, and SERS.

Journal: Journal of biomolecular structure & dynamics

Published: October 20, 2021

Modeling the structure and reactivity landscapes of a pyrazole-ammonium ionic derivative using wavefunction-dependent characteristics and screening for potential anti-inflammatory activity.

Modeling the structure and reactivity landscapes of a pyrazole-ammonium ionic derivative using wavefunction-dependent characteristics and screening for potential anti-inflammatory activity.

Journal: Journal of biomolecular structure & dynamics

Published: July 30, 2021

Showing 1-12 of 38

Last Updated: 09/26/2026