J. S. Al‐Otaibi

发表

Utilization of O/S-doped graphene nanoclusters for ultrasensitive detection of flurane derivatives-DFT investigations

J. S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, 2021, Journal of biomolecular structure & dynamics.

Efficient Recovery of Rare Earth Elements and Zinc from Spent Ni–Metal Hydride Batteries: Statistical Studies

J. S. Al-Otaibi, M. Gado, A. Sakr, 2022, Nanomaterials.

Insights into solvation, chemical reactivity, structural, vibrational and anti-hypertensive properties of a thiazolopyrimidine derivative by DFT and MD simulations

Y. Mary, Y. Mary, J. S. Al-Otaibi, 2022, Structural Chemistry.

Tautomerization, molecular structure, transition state structure, and vibrational spectra of 2-aminopyridines: a combined computational and experimental study

J. S. Al-Otaibi, J. S. Al‐Otaibi, 2015, SpringerPlus.

DFT Investigations on the Interactions Between Pyrimidine Derivatives and Ag/Au/Cu Metal Clusters: Solvation Effects and Reactivity Analysis

Y. Mary, Y. Mary, Renjith Thomas, 2023, Journal of Cluster Science.

DFT, solvation effects, reactivity and SERS analysis on structural, optical, and vibrational properties of a biomolecule of pyrimidine derivative adsorbed on metal clusters of Ag/Au/Cu

Y. Mary, Y. Mary, J. S. Al-Otaibi, 2022, Journal of the Indian Chemical Society.

Understanding the mechanism of thioguanine's binding to Ag6 and bimetallic (Ag3-Au3 and Ag3-Cu3) clusters

Y. Mary, Y. Mary, J. S. Al-Otaibi, 2022, Journal of Molecular Structure.

Spectroscopic, reactivity analysis and docking studies of 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-[(4-phenylpiperazin-1-yl)methyl]-4,5-dihdyro-1H-1,2,4-triazole—5-thione: DFT and MD simulations

Y. Mary, Y. Mary, J. S. Al-Otaibi, 2022, Journal of Molecular Structure.

DFT computational study of trihalogenated aniline derivative’s adsorption onto graphene/fullerene/fullerene-like nanocages, X12Y12 (X = Al, B, and Y = N, P)

S. Kaya, Y. Mary, Y. Mary, 2021, Journal of biomolecular structure & dynamics.

Thermo-kinetic theoretical studies on pyrolysis of dimethoxymethane fuel additive

M. Abdel-Rahman, A. El‐Nahas, J. S. Al-Otaibi, 2021 .

Computational Studies on Anticancerous Camptothecin and It's Derivative Camp-10 by Density Functional Theory

J. S. Al-Otaibi, S. K. Ali, M. Thayyil, 2023, SSRN Electronic Journal.

DFT Conformational, Wavefunction Based Reactivity Analysis, Docking and MD Simulations of a Carboxamide Derivative with Potential Anticancer Activity

J. S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, 2022, Polycyclic Aromatic Compounds.

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

Y. Mary, Y. Mary, Renjith Thomas, 2023, Journal of Molecular Modeling.

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

Y. Mary, J. S. Al-Otaibi, Y. Sheena Mary, 2021, Journal of biomolecular structure & dynamics.

Synthesis, Characterization, Molecular Docking and Molecular Dynamics Simulations of Benzamide Derivatives as Potential Anti-Ovarian Cancer Agents

Y. Mary, Y. Sixto-López, P. Vennila, 2022, Journal of Molecular Structure.

Structural study of letrozole and metronidazole and formation of self-assembly with graphene and fullerene with the enhancement of physical, chemical and biological activities

Y. Mary, Y. Mary, Renjith Thomas, 2020, Journal of biomolecular structure & dynamics.

DFT and MD investigations of the biomolecules of phenothiazine derivatives: interactions with gold and water molecules and investigations in search of effective drug for SARS-CoV-2

Y. Mary, J. S. Al-Otaibi, Ravi Trivedi, 2022, Journal of biomolecular structure & dynamics.

Hybrid and bioactive cocrystals of pyrazinamide with hydroxybenzoic acids: Detailed study of structure, spectroscopic characteristics, other potential applications and noncovalent interactions using SAPT

Y. Mary, Renjith Thomas, J. S. Al-Otaibi, 2020 .

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

Y. Mary, Y. Mary, J. S. Al-Otaibi, 2022, Journal of Molecular Structure.

Quantum Mechanical Investigation into the Adsorption Pattern of Clomipramine and Methotrimeprazine HCl with Graphene and Fullerene

J. S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, 2022, Polycyclic Aromatic Compounds.

DFT computational study towards investigating psychotropic drugs, promazine and trifluoperazine adsorption on graphene, fullerene and carbon cyclic ring nanoclusters.

Y. Mary, Y. Mary, J. S. Al-Otaibi, 2020, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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

Y. Mary, Y. Mary, J. S. Al‐Otaibi, 2022, Journal of Molecular Modeling.

Theoretical and experimental studies on anticancer drug mitoxantrone

J. S. Al-Otaibi, Tarek M. Elgogary, Yahya Wasli, 2018, Journal of Molecular Structure.

Umbrella inversion and structure of phosphorus-containing compounds: A quantum chemical study

J. S. Al-Otaibi, Safinaz H. El-Demerdash, Tarek M. El Gogary, 2018, Journal of Theoretical and Computational Chemistry.

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

Y. Mary, Y. Mary, N. Acharjee, 2023, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

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

Y. Mary, Y. Mary, T. Mahmood, 2023, Journal of Molecular Modeling.

TD-DFT, DFT and concentration dependent SERS investigations of a bioactive tri�uoromethyl derivative in silver colloids

Y. Mary, M. Krátký, M. Gamberini, 2023 .

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

Y. Mary, Y. Mary, J. S. Al‐Otaibi, 2024, Journal of Molecular Liquids.

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

Y. Mary, Y. Mary, D. Churchill, 2022, Journal of Molecular Modeling.

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

Y. Mary, Y. Mary, Renjith Thomas, 2022, Journal of Molecular Modeling.

Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations

Y. Mary, Y. Mary, J. S. Al-Otaibi, 2021, Journal of Molecular Modeling.

Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations

Y. Mary, Y. Mary, J. S. Al‐Otaibi, 2022, Vietnam Journal of Chemistry.

Modeling the conformational preference, spectroscopic properties, UV light harvesting efficiency, biological receptor inhibitory ability and other physico-chemical properties of five imidazole derivatives using quantum mechanical and molecular mechanics tools

Y. Mary, Renjith Thomas, J. S. Al-Otaibi, 2020 .

Cetylpyridinium Bromide/Polyvinyl Chloride for Substantially Efficient Capture of Rare Earth Elements from Chloride Solution

J. S. Al-Otaibi, M. Sayyed, A. Sakr, 2022, Polymers.

Sustainable Remedy Waste to Generate SiO2 Functionalized on Graphene Oxide for Removal of U(VI) Ions

J. S. Al-Otaibi, M. Sayyed, A. Sakr, 2022, Sustainability.

DFT and AIM analysis of the interaction of amiloride (AM) drug with (Be/Ca-O)12 and Ag doped nanocages: A first principle study

Y. Mary, Y. Mary, J. Gawad, 2024, Computational and Theoretical Chemistry.

Structural, Spectral, Molecular Docking, and Molecular Dynamics Simulations of Phenylthiophene-2-Carboxylate Compounds as Potential Anticancer Agents

P. Vennila, J. S. Al-Otaibi, Y. Sheena Mary, 2023, Polycyclic Aromatic Compounds.

Adsorption of Diospyrin on the Surface of CC/AlN/AlP/GaN Nanotubes: A DFT Investigation

X. Zhan, J. S. Al-Otaibi, Y. Sheena Mary, 2022, Journal of Molecular Liquids.

Synthesis, crystal structure, molecular dynamics, docking and in-vitro studies of cyclododecanonethiosemicarbazone, a promising anti tuberculosis agent

Y. Sheena Mary, Y. Shyma Mary, Jisha George, 2023, Results in Chemistry.

Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids – Theoretical Investigation

J. S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, 2022, Polycyclic Aromatic Compounds.