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55 ta ish

Ish: 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
Maqola2011110 iqtibos
ABI
VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten
Maqola199677 iqtibos
ABI
An all-electron numerical method for solving the local density functional for polyatomic molecules
B. Delley
Maqola19907 iqtibos
ABI
From molecules to solids with the DMol3 approach
B. Delley
Maqola20007 iqtibos
ABI
Computational study of toxic gas removal
Zakir Ullah, Fazli Sattar, Hyun Jee Kim +4
Maqola20224 iqtibos
ABI
Monte Carlo methods in Materials Studio
Reinier Akkermans, Neil A. Spenley, Struan H. Robertson
Maqola20133 iqtibos
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
Maqola20222 iqtibos
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
Maqola20222 iqtibos
ABI
Electronic properties and adsorption mechanism of Ru-doped copper clusters towards CH3OH molecule: A DFT investigation
Mouhssin Boulbazine, Abdel‐Ghani Boudjahem
Maqola20232 iqtibos
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
Maqola20182 iqtibos
ABI
Synthesized oxadiazole derivatives as benign agents for controlling mild steel dissolution: Experimental and theoretical approach
Vikas Kalia, Pradeep Kumar, Suresh Kumar +4
Maqola20202 iqtibos
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
Maqola20202 iqtibos
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
Maqola20202 iqtibos
ABI
COMPASS III: automated fitting workflows and extension to ionic liquids
Reinier Akkermans, Neil A. Spenley, Struan H. Robertson
Maqola20202 iqtibos
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
Maqola20222 iqtibos
ABI
Battling hazardous gas molecules with kekulene surfaces: A computational study
Fazli Sattar, Zhenzhen Wang, Xiaozhuang Zhou +1
Maqola20242 iqtibos
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
Maqola20252 iqtibos
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
Maqola20252 iqtibos
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
Maqola20212 iqtibos
ABI
Recent progress on noble-free substrates for surface-enhanced Raman spectroscopy analysis
Ying Gu, Yonghui Li, Huimin Qiu +7
Maqola20232 iqtibos
ABI
Sarlavhasiz
Boshqa1 iqtibos
ABI
Sarlavhasiz
Boshqa1 iqtibos
ABI
Sarlavhasiz
Boshqa1 iqtibos
ABI
Sarlavhasiz
Boshqa1 iqtibos
ABI
Sarlavhasiz
Boshqa1 iqtibos
ABI