Работы, на которые ссылается эта работа

Работ: 55

Работа: DFT, spectroscopic and MD insights into teneligliptin (TLG) adsorption on Cu3 and Cu(111): Implications for SERS sensing and drug-metal interfaces

Multiwfn: A multifunctional wavefunction analyzer
Tian Lu, Feiwu Chen
Статья2011Цитирований: 110
ABI
VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten
Статья1996Цитирований: 77
ABI
An all-electron numerical method for solving the local density functional for polyatomic molecules
B. Delley
Статья1990Цитирований: 7
ABI
From molecules to solids with the DMol3 approach
B. Delley
Статья2000Цитирований: 7
ABI
Computational study of toxic gas removal
Zakir Ullah, Fazli Sattar, Hyun Jee Kim +4
Статья2022Цитирований: 4
ABI
Monte Carlo methods in Materials Studio
Reinier Akkermans, Neil A. Spenley, Struan H. Robertson
Статья2013Цитирований: 3
ABI
DFT study of 6-amino-3-(1-hydroxyethyl) pyridine-2,4-diol (AHP) adsorption on Coronene
Zakir Ullah, Hyun Jee Kim, Sooin Jang +2
Статья2022Цитирований: 2
ABI
Adsorption energies on transition metal surfaces: towards an accurate and balanced description
Rafael B. Araujo, Gabriel L. S. Rodrigues, Egon Campos dos Santos +1
Статья2022Цитирований: 2
ABI
Electronic properties and adsorption mechanism of Ru-doped copper clusters towards CH3OH molecule: A DFT investigation
Mouhssin Boulbazine, Abdel‐Ghani Boudjahem
Статья2023Цитирований: 2
ABI
Single crystal XRD, DFT investigations and molecular docking study of 2- ((1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino)naphthalene-1,4-dione as a potential anti- cancer lead molecule
Kavitha Rani P.R., Y. Sheena Mary, Y.Sheena Mary +5
Статья2018Цитирований: 2
ABI
Synthesized oxadiazole derivatives as benign agents for controlling mild steel dissolution: Experimental and theoretical approach
Vikas Kalia, Pradeep Kumar, Suresh Kumar +4
Статья2020Цитирований: 2
ABI
Structural study of letrozole and metronidazole and formation of self-assembly with graphene and fullerene with the enhancement of physical, chemical and biological activities
Aljawhara H. Almuqrin, Jamelah S. Al‐Otaibi, Y. Sheena Mary +4
Статья2020Цитирований: 2
ABI
Utilization of doped/undoped graphene quantum dots for ultrasensitive detection of duphaston, a SERS platform
Y. Sheena Mary, Y. Shyma Mary, Y.Shyma Mary +1
Статья2020Цитирований: 2
ABI
COMPASS III: automated fitting workflows and extension to ionic liquids
Reinier Akkermans, Neil A. Spenley, Struan H. Robertson
Статья2020Цитирований: 2
ABI
Adsorption of Pyrimidin-2-amine (PA) on Graphene Quantum Dots (GQDs): Non-covalent Interaction Study
Zakir Ullah, Hyun Jee Kim, Y. Sheena Mary +2
Статья2022Цитирований: 2
ABI
Battling hazardous gas molecules with kekulene surfaces: A computational study
Fazli Sattar, Zhenzhen Wang, Xiaozhuang Zhou +1
Статья2024Цитирований: 2
ABI
Computational insights into quetiapine adsorption on coinage metal nanoclusters: mechanistic basis for sensing and nanomedicine
Jamelah S. Al‐Otaibi, Y. Sheena Mary, J.N. Cheerlin Mishma +3
Статья2025Цитирований: 2
ABI
Adsorption and sensing of vildagliptin on coinage metal nanoclusters: DFT, MD and spectroscopic insights
Jamelah S. Al‐Otaibi, Y. Sheena Mary, V. Baiju +2
Статья2025Цитирований: 2
ABI
DFT computational study of trihalogenated aniline derivative’s adsorption onto graphene/fullerene/fullerene-like nanocages, X<sub>12</sub>Y<sub>12</sub> (X = Al, B, and Y = N, P)
Jamelah S. Al‐Otaibi, Y. Sheena Mary, Y. Shyma Mary +3
Статья2021Цитирований: 2
ABI
Recent progress on noble-free substrates for surface-enhanced Raman spectroscopy analysis
Ying Gu, Yonghui Li, Huimin Qiu +7
Статья2023Цитирований: 2
ABI
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ДругоеЦитирований: 1
ABI
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ДругоеЦитирований: 1
ABI
Без названия
ДругоеЦитирований: 1
ABI
Без названия
ДругоеЦитирований: 1
ABI
Без названия
ДругоеЦитирований: 1
ABI