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Y

Y. Sheena Mary

University of Kerala

55H指数
453论文数
1.0W被引数
收录论文 186
发表时间
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Adsorption and sensing of vildagliptin on coinage metal nanoclusters: DFT, MD and spectroscopic insightsvildagliptin在造币金属纳米团簇上的吸附和传感: DFT，MD和光谱见解
errCOMPUTATIONAL AND THEORETICAL CHEMISTRY
IF2.8
err2025-12-01
err0
PREAI
errAl-Otaibi, Jamelah S.; Mary, Y. Sheena; Baiju, Vasudevan; Jalaja, K.; Gamberini, Maria Cristina
err分享
err收藏
Unlocking the Potential of CDK4/6 Inhibitors: A Deep Dive into Abemaciclib, Palbociclib, and Ribociclib Succinate via DFT, Docking, Pharmacokinetics and MD Simulations解锁CDK4/6抑制剂的潜力：基于DFT、对接、药代动力学和MD模拟对Abemaciclib、Palbociclib和Ribociclib Succinate的深入探究
errPOLYCYCLIC AROMATIC COMPOUNDS
IF2.6
err2025-12-01
err0
PREAI
errMary, Y. Sheena; Baiju, V.; Al-Otaibi, Jamelah S.; Gamberini, Maria Cristina
err分享
err收藏
Computational insights into quetiapine adsorption on coinage metal nanoclusters: mechanistic basis for sensing and nanomedicine关于奎etiapine在贵金属纳米簇上吸附的计算研究：传感和纳米医学的机制基础
errCHEMICAL PAPERS
IF2.5
err2025-12-01
err1
PREAI
errAl-Otaibi, Jamelah S.; Mary, Y. Sheena; Mishma, J. N. Cheerlin; Gayathri, B.; Resmi, K. S.; Gamberini, Maria Cristina
err分享
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Evaluation of antioxidant and anti-inflammatory potential and in silico tyrosinase binding interactions of edaravone derivatives评估edaravone衍生物的抗氧化和抗炎潜力及其在计算机模拟中的酪氨酸酶结合相互作用
errJournal of Enzyme Inhibition and Medicinal Chemistry
IF5.4
err2025-10-10
err0
errOAAI
errNaveen V. Kulkarni; Anaswara S. A.; Induja S. A.; Dineshchakravarthy Senthurpandi; Dimitar G. Bojilov; Stanimir P. Manolov; Iliyan I. Ivanov; Jamelah S. Al-Otaibi; Y. Sheena Mary
err分享
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SERS, docking and MD simulations of 2-methylene-4-oxo-4-[(3,4,5-tri-chlorophenyl)amino]butanoic acid (MTB): experimental and DFT modelingSERS、对接和MD模拟2-亚甲基-4-氧代-4-[(3,4,5-三氯苯基)氨基]丁酸（MTB）：实验与DFT建模
errSURFACE SCIENCE
IF1.8
err2025-10-01
err0
PREAI
errAl-Otaibi, Jamelah S.; Mary, Y. Sheena; Kratky, Martin; Vinsova, Jarmila; Gamberini, Maria Cristina
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err收藏
Thermodynamic and spectroscopic characterization of CH4, CO2 and NH3 adsorption on silver nanoclusters via DFT methods通过DFT方法对CH4、CO2和NH3在银纳米团簇上的吸附进行的热力学和光谱学表征
errJOURNAL OF NANOPARTICLE RESEARCH
IF2.6
err2025-09-22
err0
PREAI
errAnu; Baiju, V; Al-Otaibi, Jamelah S.; Devadathan, Dedhila; Asitha, L. R.; Mary, Y. Sheena
err分享
err收藏
DFT investigations of therapeutic competence of B3O3 as an efficient drug delivery agent for phosphonoacetic acid (PAA) antiviral drug密度泛函理论（DFT）研究B3O3作为磷onoacetic acid（PAA）抗病毒药物的-efficient药物递送剂的治疗效能
errComputational and Theoretical Chemistry
IF2.8
err2025-07-30
err0
PREAI
errJamelah S. Al-Otaibi; Y.Sheena Mary; Nivedita Acharjee; Ravi Kumar Trivedi; Brahmananda Chakraborty; M.S. Roxy
err分享
err收藏
Exploring the interaction of 4-chlorophenyl adamantan-1-yl-carbamate with silver colloid nanoparticles: SERS, DFT, and MD simulations探索4-氯苯基adamantan-1-基-氨基甲酸酯与银胶体纳米粒子的相互作用：SERS、DFT和MD模拟
errJournal of Molecular Liquids
IF5.2
err2025-07-22
err0
PREAI
errJamelah S. Al-Otaibi; Y. Sheena Mary; Martin Krátký; Jarmila Vinsova; Maria Cristina Gamberini
err分享
err收藏
Unlocking on the effect of gold cluster with pregabalin, a bioactive molecule: Solvation, SERS and reactivity analysis通过普加巴林这一生物活性分子解析金团簇效应：溶剂化、SERS和反应性分析
errJournal of the Indian Chemical Society
IF3.4
err2025-06-17
err0
PREAI
errJamelah S. Al-Otaibi; Y. Sheena Mary; Chaitanya Gend; Brahmanand Chakraborty
err分享
err收藏
Examining the adsorption and sensing characteristics of cytosine (CTE) on Y9N9 (Y = Al, B, Ga) nanorings using solvent effects, DFT, AIM and SERS analyses
errSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
IF4.6
err2025-06-12
err0
PREAI
errAl-Otaibi, Jamelah S.; Mary, Y. Sheena; Jethawa, Unnati; Chakraborty, Brahmananda; Gamberini, Maria Cristina
err分享
err收藏
Interaction of bioactive drugs, Glimepiride and Sitagliptin with copper clusters: DFT, SERS, docking and MD analyses生物活性药物格列美脲和西格列汀与铜簇的相互作用：DFT、SERS、对接和MD分析
errJOURNAL OF THE INDIAN CHEMICAL SOCIETY
IF3.4
err2025-06-01
err0
PREAI
errAl-Otaibi, Jamelah S.; Mary, Y. Sheena; Sattar, Fazli; Roxy, M. S.
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Understanding Trimipraminium Maleate (TPM) through Spectroscopic, Hirshfeld surface and reactivity analysis: Experimental, DFT and MD studies in different solvents at different temperatures
errJOURNAL OF THE INDIAN CHEMICAL SOCIETY
IF3.4
err2024-10-01
err0
PREAI
errAl-Otaibi, Jamelah S.; Mary, Y. Sheena; Mondal, Asmita; Acharjee, Nivedita; Roxy, M. S.; Yathirajan, H. S.; Gamberini, Maria Cristina
err分享
err收藏
Synthesis, Characterization and Assessment of Antioxidant and Melanogenic Inhibitory Properties of Edaravone Derivatives
errANTIOXIDANTS
IF6.6
err2024-09-23
err0
errOAAI
errMohan, R. Divya; Anaswara, S. A.; Kulkarni, Naveen V.; Bojilov, Dimitar G.; Manolov, Stanimir P.; Ivanov, Iliyan I.; Al-Otaibi, Jamelah S.; Mary, Y. Sheena
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Sr(II) based one-dimensional coordination polymer as an efficient optical sensor for the detection of nitroaromatic explosives in aqueous medium
errOPTICAL MATERIALS
IF4.2
err2024-08-01
err3
PREAI
errPreethi, P. C.; Harisankar, A.; Maneesha, M.; Sreeja, T. G.; Al-Otaibi, Jamelah S.; Mary, Y. Sheena; Raghunandan, Resmi
err分享
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Solvation effects, structural, vibrational analysis, chemical reactivity, nanocages, ELF, LOL, docking and MD simulation on Sitagliptin
errCHEMICAL PHYSICS IMPACT
IF4.3
err2024-06-01
err9
errOAAI
errVenkatesh, G.; Haseena, S.; Vennila, P.; Sixto-Lopez, Yudibeth; Siva, V.; Mishma, J. N. Cheerlin; Azad, S. Abul Kalam; Mary, Y. Sheena
err分享
err收藏
SERS analysis, DFT, and solution effects regarding the structural and optical characteristics of folic acid biomolecule adsorbed on a Cu 3 metal cluster
errSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
IF4.6
err2024-05-01
err3
PREAI
errS.Al-Otaibi, Jamelah; Mary, Y. Sheena; Mary, Y. Shyma; Gamberini, Maria Cristina
err分享
err收藏
Investigation of the interaction of thymine drugs with Be12O12 and Ca12O12 nanocages: A quantum chemical study
errSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
IF4.6
err2024-03-01
err8
PREAI
errAl-Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Mondal, Asmita; Acharjee, Nivedita; Nair, Deepthi S. Rajendran
err分享
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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
errJOURNAL OF MOLECULAR LIQUIDS
IF5.2
err2024-03-01
err3
PREAI
errAl-Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Mishma, J. N. Cheerlin; Manikandan, A.
err分享
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Multifaceted Study of a Y-Shaped Pyrimidine Compound: Assessing Structural Properties, Docking Interactions, and Third-Order Nonlinear Optics
errACS OMEGA
IF4.3
err2024-02-06
err3
errOAAI
errPotla, Krishna Murthy; Nuthalapati, Poojith; Mohan, Jahnavi Thokala Sasi; Osorio, Francisco A. P.; Valverde, Clodoaldo; Vankayalapati, Suneetha; Adimule, Suchetan Parameshwar; Armakovic, Sanja J.; Armakovic, Stevan; Mary, Y. Sheena
err分享
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Adsorption of toremifene on carboxylic acid functionalized N/B-doped coronene: DFT, AIM, solvation, docking and MD analyses
errJOURNAL OF MOLECULAR LIQUIDS
IF5.2
err2024-02-01
err2
PREAI
errAl-Otaibi, Jamelah S.; Mary, Y. Sheena; Mary, Y. Shyma; Mondal, Asmita; Acharjee, Nivedita; Nair, Deepthi S. Rajendran
err分享
err收藏

研究方向

暂无研究方向
合作学者
合作期刊
T
Tawfik A. Saleh
H 指数: 101 · 论文数: 648
S
Savaş Kaya
H 指数: 69 · 论文数: 520
H
Hoong‐Kun Fun
H 指数: 63 · 论文数: 5.5K
C
Christian Van Alsenoy
H 指数: 54 · 论文数: 496
B
Brahmananda Chakraborty
H 指数: 50 · 论文数: 374
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