Работы, на которые ссылается эта работа

Работ: 47

Работа: Density functional theory investigation of hydroxyzine adsorption on silver clusters: implications for SERS-based sensing and interfacial stability

Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke
Статья1993Цитирований: 74
ABI
Revealing Noncovalent Interactions
Erin R. Johnson, Shahar Keinan, Paula Mori‐Sánchez +3
Статья2010Цитирований: 9
ABI
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar
Статья2009Цитирований: 8
ABI
Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem
Holger Kruse, Lars Goerigk, Stefan Grimme
Статья2012Цитирований: 7
ABI
Computational study of toxic gas removal
Zakir Ullah, Fazli Sattar, Hyun Jee Kim +4
Статья2022Цитирований: 4
ABI
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
Huai Sun
Статья1998Цитирований: 4
ABI
Monte Carlo methods in Materials Studio
Reinier Akkermans, Neil A. Spenley, Struan H. Robertson
Статья2013Цитирований: 3
ABI
First principles study of Al-doped graphene as nanostructure adsorbent for NO2 and N2O: DFT calculations
Ali Shokuhi Rad
Статья2015Цитирований: 2
ABI
Theoretical insight of polypyrrole ammonia gas sensor
Habib Ullah, Khurshid Ayub, Zakir Ullah +4
Статья2013Цитирований: 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
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
Jamelah S. Al‐Otaibi, Y. Sheena Mary, Y. Shyma Mary +2
Статья2024Цитирований: 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
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ABI
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ABI
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ABI
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ДругоеЦитирований: 1
ABI
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ДругоеЦитирований: 1
ABI