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Y. Mary · SciRah

Researcher profile · Semantic Scholar

Y. Mary

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Y. Mary — researcher profile on SciRah

h-index: 51
Works: 349
Citations: 7,900

Most-cited papers

DFT of 5-Fluoro-2-Oxo-1H-Pyrazine-3-Carboxamide (OPC) Adsorption, Spectroscopic, Solvent Effect, and SERS Analysis
Z. Ullah, B. Mustafa, Hyun Jee Kim, Y. Mary +2 more
2022Journal of Molecular Liquids53 citations
Semantic Scholar
Insights into Caffeine Adsorption on the Surface of Corannulene: A Sensor Study
Z. Ullah, Hyun Jee Kim, Y. Mary, Hyung Wook Kwon
2022Journal of Molecular Liquids51 citations
Semantic Scholar
Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents
G. Venkatesh, S. Haseena, Jamelah S.Al-Otaibi, Y. Mary +3 more
2023Journal of Molecular Liquids49 citations
Semantic Scholar
Synthesis, Characterization, Molecular Docking and Molecular Dynamics Simulations of Benzamide Derivatives as Potential Anti-Ovarian Cancer Agents
G. Raja, G. Venkatesh, Jamelah S. Al-Otaibi, P. Vennila +2 more
2022Journal of Molecular Structure48 citations
Semantic Scholar
Unlocking the Potential of Ovalene: A Dual-Purpose Sensor and Drug Enhancer
Z. Ullah, Hyun Jee Kim, Y. Mary, N. Belboukhari +4 more
2023Journal of Molecular Liquids47 citations
Semantic Scholar
Structural, Spectral, Molecular Docking, and Molecular Dynamics Simulations of Phenylthiophene-2-Carboxylate Compounds as Potential Anticancer Agents
P. Vennila, Jamelah S. Al-Otaibi, G. Venkatesh, Y. Mary +3 more
2023Polycyclic aromatic compounds (Print)46 citations
Semantic Scholar
Adsorption of Diospyrin on the Surface of CC/AlN/AlP/GaN Nanotubes: A DFT Investigation
Z. Ullah, X. Zhan, Sooin Jang, Hyun Jee Kim +3 more
2022Journal of Molecular Liquids44 citations
Semantic Scholar
Synthesis and design of carbazole-based organic sensitizers for DSSCs applications: experimental and theoretical approaches
K. Periyasamy, P. Sakthivel, G. Venkatesh, P. Vennila +1 more
2023Chemické zvesti37 citations
Semantic Scholar
A foundational theoreticalAl12E12(E = N, P) adsorption and quinolone docking study: cage–quinolone pairs, optics and possible therapeutic and diagnostic applications
Z. Ullah, P. Sonawane, Y. Mary, Y. Mary +2 more
2022Journal of Biomolecular Structure and Dynamics31 citations
Semantic Scholar
Computational Study of Furosemide-Piperazine (FS – PZ) and 2,3,5,6-tetramethylpyrazine (FS-TP) Co-Crystals
Zakir Ullh, Jamelah S.Al-Otaibi, Y. Mary, Hyung Wook Kwon
2022Journal of Molecular Liquids31 citations
Semantic Scholar
Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, Docking and MD simulation on Sitagliptin
G. Venkatesh, S. Haseena, P. Vennila, Y. Sixto-López +4 more
2024Chemical Physics Impact27 citations Open access
Semantic Scholar
Structural and Photophysical Studies of Triphenylamine-Based Organic Dyes for Applications in DSSCs: Experimental and DFT Analysis
K. Periyasamy, P. Sakthivel, G. Venkatesh, P. Vennila +2 more
2023Polycyclic aromatic compounds (Print)27 citations
Semantic Scholar
Investigation of the adsorption and sensor properties of resorcinol (RSL) on X9N9 (X = Al, B, Ga, In) nanorings by DFT and QTAIM analysis with solvent effects
Jamelah S. Al-Otaibi, Y. Mary, Y. Mary, J. N. Cheerlin Mishma +1 more
2024Journal of Molecular Liquids19 citations
Semantic Scholar
Insights into the reactivity properties, docking, DFT and MD simulations of orphenadrinium dihydrogen citrate in different solvents
Jamelah S.Al-Otaibi, Y. Mary, Y. Mary, Sanja J. Armaković +3 more
2022Journal of Molecular Liquids18 citations Open access
Semantic Scholar
Synthesis, antiproliferative, antibacterial activity of acridone derivatives: Experimental and theoretical calculations
P. Durairaju, G. Venkatesh, A. Pradhiksha, P. Vennila +3 more
2024Journal of Molecular Structure17 citations
Semantic Scholar
Concentration dependent SERS study of a bioactive methylsulfonyl derivative
Jamelah S. Al-Otaibi, Y. Mary, Y. Mary, M. Krátký +2 more
2022Journal of Molecular Liquids17 citations Open access
Semantic Scholar
Design and Synthesis of Phenylacridine-Based on Organic Dyes and Its Applications in Dye-Sensitized Solar Cells
T. Kumaran, A. Prakasam, G. Venkatesh, P. Vennila +2 more
2023Russian Journal of Physical Chemistry16 citations
Semantic Scholar
DFT, TD-DFT and SERS analysis of a bioactive benzohydrazide’s adsorption in silver hydrosols at various concentrations
Jamelah S. Al-Otaibi, Y. Mary, Y. Mary, M. Krátký +2 more
2023Journal of Molecular Liquids15 citations Open access
Semantic Scholar
Investigation of the interaction of thymine drugs with Be12O12 and Ca12O12 nanocages: A quantum chemical study.
Jamelah S. Al-Otaibi, Y. Mary, Y. Mary, Asmita Mondal +2 more
2023Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy15 citations
Semantic Scholar
Revealing the adsorption nature of disulfiram on metal clusters (Au, Pt, Ag, Pd, Cu, and Ni): DFT analysis, SERS enhancement and sensor properties
Jamelah S. Al-Otaibi, Y. Mary, Y. Mary, A. Al-Saadi
2024Computational and Theoretical Chemistry14 citations
Semantic Scholar
DFT Investigations on the Interactions Between Pyrimidine Derivatives and Ag/Au/Cu Metal Clusters: Solvation Effects and Reactivity Analysis
Jamelah S. Al-Otaibi, Y. Mary, Y. Mary, Renjith Thomas +1 more
2023Journal of cluster science13 citations
Semantic Scholar
Exploring the interaction of 4-chlorophenyl adamantan-1-yl-carbamate with silver colloid nanoparticles: SERS, DFT, and MD simulations
Jamelah S. Al-Otaibi, Y. Mary, M. Krátký, J. Vinšová +1 more
2025Journal of Molecular Liquids12 citations
Semantic Scholar
TD-DFT, DFT, docking, MD simulations, and concentration-dependent SERS investigations of a bioactive trifluoromethyl derivative having human acetylcholinesterase and butyrylcholinesterase in silver colloids
Jamelah S. Al-Otaibi, Y. Mary, Y. Mary, M. Krátký +4 more
2023Journal of Molecular Modeling12 citations Open access
Semantic Scholar
Adsorption and sensing of vildagliptin on coinage metal nanoclusters: DFT, MD and spectroscopic insights
Jamelah S. Al-Otaibi, Y. Mary, V. Baiju, K. Jalaja +1 more
2026Computational and Theoretical Chemistry11 citations Open access
Semantic Scholar
Exploring the Potential of AuSb and Ca/K/Mg‐Decorated Nanocages as a Promising Tool for Adsorption of Thymine (DMP): DFT Investigations
Jamelah S. Al-Otaibi, Y. Mary, M. Gamberini
2025ChemistrySelect11 citations
Semantic Scholar
Unlocking on the effect of gold cluster with pregabalin, a bioactive molecule: Solvation, SERS and reactivity analysis
Jamelah S. Al-Otaibi, Y. Mary, Chaitanya Gend, Brahmananda Chakraborty
2025Journal of the Indian Chemical Society11 citations
Semantic Scholar
SERS analysis, DFT, and solution effects regarding the structural and optical characteristics of folic acid biomolecule adsorbed on a Cu3 metal cluster.
Jamelah S.Al-Otaibi, Y. Mary, Y. Mary, Maria Cristina Gamberini
2024Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy11 citations Open access
Semantic Scholar
Insights on adsorption properties of a DNA base, guanine on nano metal cages (Ag24/Au24/Cu24): DFT, SERS, NCI and solvent effects
Jamelah S. Al-Otaibi, Y. Mary, Y. Mary, Asmita Mondal +2 more
2023Journal of Molecular Structure11 citations
Semantic Scholar
Multifaceted Study of a Y-Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics
K. Potla, Poojith Nuthalapati, Jahnavi Thokala Sasi Mohan, Francisco A. P. Osório +6 more
2024ACS Omega10 citations Open access
Semantic Scholar
The concentration dependent SERS studies of a bioactive 4-chlorobenzylidene derivative: Experimental and DFT investigations
Y. Mary, Y. Mary, M. Krátký, J. Vinšová +2 more
2023Journal of Molecular Liquids10 citations Open access
Semantic Scholar
SERS spectroscopy for the therapeutic N-butyl-2-isonicotinoylhydrazine-1-carboxamide in silver nanocolloids at different concentrations: Experimental and DFT investigations
Jamelah S. Al-Otaibi, Y. Mary, Y. Mary, M. Krátký +2 more
2023Journal of Molecular Structure10 citations Open access
Semantic Scholar
Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compounds.
Naveen Kosar, Saba Kanwal, Hasnain Sajid, Khurshid Ayub +5 more
2023Journal of Molecular Graphics and Modelling10 citations
Semantic Scholar
Spectral, Thermal, Structural, and DFT studies of New Luminescent Heterobimetallic MOF of Lead and Sodium based on Diglycolic acid ligand having unusual coordination environment for Photodegradation and Antibacterial applications
H. A, Preethi P. C., Y. Mary, S. G. +1 more
2023Journal of Molecular Structure10 citations
Semantic Scholar
SERS sensing of the biomolecule of Palbociclib (PCB) adsorbed on Au3 cluster: DFT, reactivity, docking and MD simulations
Jamelah S. Al-Otaibi, Y. Mary, A. Saral, M. Gamberini
2026Nano-Structures & Nano-Objects9 citations Open access
Semantic Scholar
Revealing patterns in Be12O12-metal nanocages as a nitrosourea drug delivery system: DFT, SERS, solvent effects and the role of periods and groups
Jamelah S. Al-Otaibi, Fowzia S. Alamro, Aljawhara H. Almugrin, Y. Mary +2 more
2024Computational and Theoretical Chemistry9 citations
Semantic Scholar
Spectroscopic and SERS investigations of (E)-3-[(3-methoxybenzylidene) amino]rhodanine – experimental, DFT and MD analyses in solvents
Jamelah S. Al-Otaibi, Y. Mary, Y. Mary, M. Krátký +2 more
2024Journal of the Indian Chemical Society9 citations Open access
Semantic Scholar
Solvent effects and Raman enhancement during the adsorption of atrazine on pristine Ag, Au, Cu and mixed clusters
Kumar R. Aneesh, Jamelah S. Al-Otaibi, Y. Mary, Renjith Thomas +1 more
2024Computational and Theoretical Chemistry9 citations
Semantic Scholar
Adsorption and electronic interactions of glycine on Al12N12 & B12N12 nanocages: A DFT study
Jamelah S. Al-Otaibi, Fowzia S. Alamro, Aljawhara H. Almugrin, Y. Mary +3 more
2026Journal of Molecular Liquids8 citations Open access
Semantic Scholar
Computational and spectroscopic insights into 2-(3-methylureido)acetic acid (MUA) adsorption and sensing on coinage bimetallic nanoclusters
Jamelah S. Al-Otaibi, Fowzia S. Alamro, Aljawhara H. Almugrin, Y. Mary +3 more
2026Chemistry Physics8 citations Open access
Semantic Scholar
Density functional theory investigation of hydroxyzine adsorption on silver clusters: implications for SERS-based sensing and interfacial stability
Jamelah S. Al-Otaibi, Y. Mary, M. Ismoilov, Gaurav Jhaa +1 more
2026Journal of Molecular Liquids8 citations Open access
Semantic Scholar
SERS Spectra and MD Simulations of a Bioactive Diiodobenzaldehyde Derivative: Experimental and Theoretical Investigations
Jamelah S. Al-Otaibi, Y. Mary, M. Krátký, J. Vinšová +1 more
2025ChemistrySelect8 citations
Semantic Scholar
DFT investigations of therapeutic competence of B3O3 as an efficient drug delivery agent for phosphonoacetic acid (PAA) antiviral drug
Jamelah S. Al-Otaibi, Y. Mary, N. Acharjee, R. Trivedi +2 more
2025Computational and Theoretical Chemistry8 citations
Semantic Scholar
Interaction of bioactive drugs, Glimepiride and Sitagliptin with copper clusters: DFT, SERS, docking and MD analyses
Jamelah S. Al-Otaibi, Y. Mary, Fazli Sattar, M. S. Roxy
2025Journal of the Indian Chemical Society8 citations
Semantic Scholar
SERS, docking and MD simulations of 2-methylene-4-oxo-4-[(3,4,5-trichlorophenyl)amino]butanoic acid (MTB): experimental and DFT modeling
Jamelah S. Al-Otaibi, Y. Mary, M. Krátký, J. Vinšová +1 more
2025Surface Science8 citations Open access
Semantic Scholar
Examining the adsorption and sensing characteristics of cytosine (CTE) on Y9N9 (Y = Al, B, Ga) nanorings using solvent effects, DFT, AIM and SERS analyses.
Jamelah S. Al-Otaibi, Y. Mary, Unnati Jethawa, Brahmananda Chakraborty +1 more
2025Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy8 citations Open access
Semantic Scholar
Computational Insight into the Non‐Covalent Binding of Amiloride with Sumanene: A DFT and QTAIM Perspective
Jamelah S. Al-Otaibi, Y. Mary, Asmita Mondal, N. Acharjee +1 more
2025ChemistrySelect8 citations Open access
Semantic Scholar
Revealing the adsorption of sulfanilamide on pristine Ag3, Au3, Cu3 and AgAuCu clusters: Sensing mechanism, SERS activity and docking studies by DFT
Jamelah S. Al-Otaibi, Y. Mary, Y. Mary, M. Gamberini
2024Computational and Theoretical Chemistry8 citations Open access
Semantic Scholar
DFT and AIM analysis of the interaction of amiloride (AM) drug with (Be/Ca-O)12 and Ag doped nanocages: A first principle study
Jamelah S. Al-Otaibi, Y. Mary, Y. Mary, J. N. Cheerlin Mishma +2 more
2024Computational and Theoretical Chemistry8 citations
Semantic Scholar
Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions
Jamelah S. Al-Otaibi, Y. Mary, Y. Mary, Renjith Thomas
2023Journal of Molecular Modeling8 citations
Semantic Scholar
Adsorption of toremifene on carboxylic acid functionalized N/B-doped coronene: DFT, AIM, solvation, docking and MD analyses
Jamelah S. Al-Otaibi, Y. Mary, Y. Mary, Asmita Mondal +2 more
2024Journal of Molecular Liquids7 citations
Semantic Scholar

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Jamelah S. Al-Otaibi×33
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Jamelah S. Al-Otaibi — researcher profile on SciRah
Y. Mary×21
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Y. Mary — researcher profile on SciRah
M. Gamberini×17
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M. Gamberini — researcher profile on SciRah
M. Krátký×9
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M. Krátký — researcher profile on SciRah

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J. Vinšová — researcher profile on SciRah

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P. Vennila — researcher profile on SciRah

G. Venkatesh×7

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N. Acharjee — researcher profile on SciRah

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Z. Ullah — researcher profile on SciRah

Hyung Wook Kwon×5

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Hyung Wook Kwon — researcher profile on SciRah

Asmita Mondal×5

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Asmita Mondal — researcher profile on SciRah

Hyun Jee Kim×4

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Hyun Jee Kim — researcher profile on SciRah