Ушбу иш иқтибос қилган ишлар

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Иш: 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
Мақола2011110 иқтибос
ABI
VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten
Мақола199677 иқтибос
ABI
An all-electron numerical method for solving the local density functional for polyatomic molecules
B. Delley
Мақола19907 иқтибос
ABI
From molecules to solids with the DMol3 approach
B. Delley
Мақола20007 иқтибос
ABI
Computational study of toxic gas removal
Zakir Ullah, Fazli Sattar, Hyun Jee Kim +4
Мақола20224 иқтибос
ABI
Monte Carlo methods in Materials Studio
Reinier Akkermans, Neil A. Spenley, Struan H. Robertson
Мақола20133 иқтибос
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
Мақола20222 иқтибос
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
Мақола20222 иқтибос
ABI
Electronic properties and adsorption mechanism of Ru-doped copper clusters towards CH3OH molecule: A DFT investigation
Mouhssin Boulbazine, Abdel‐Ghani Boudjahem
Мақола20232 иқтибос
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
Мақола20182 иқтибос
ABI
Synthesized oxadiazole derivatives as benign agents for controlling mild steel dissolution: Experimental and theoretical approach
Vikas Kalia, Pradeep Kumar, Suresh Kumar +4
Мақола20202 иқтибос
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
Мақола20202 иқтибос
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
Мақола20202 иқтибос
ABI
COMPASS III: automated fitting workflows and extension to ionic liquids
Reinier Akkermans, Neil A. Spenley, Struan H. Robertson
Мақола20202 иқтибос
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
Мақола20222 иқтибос
ABI
Battling hazardous gas molecules with kekulene surfaces: A computational study
Fazli Sattar, Zhenzhen Wang, Xiaozhuang Zhou +1
Мақола20242 иқтибос
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
Мақола20252 иқтибос
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
Мақола20252 иқтибос
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
Мақола20212 иқтибос
ABI
Recent progress on noble-free substrates for surface-enhanced Raman spectroscopy analysis
Ying Gu, Yonghui Li, Huimin Qiu +7
Мақола20232 иқтибос
ABI
Сарлавҳасиз
Бошқа1 иқтибос
ABI
Сарлавҳасиз
Бошқа1 иқтибос
ABI
Сарлавҳасиз
Бошқа1 иқтибос
ABI
Сарлавҳасиз
Бошқа1 иқтибос
ABI
Сарлавҳасиз
Бошқа1 иқтибос
ABI