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Иш: 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
Мақола199374 иқтибос
ABI
Revealing Noncovalent Interactions
Erin R. Johnson, Shahar Keinan, Paula Mori‐Sánchez +3
Мақола20109 иқтибос
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
Мақола20098 иқтибос
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
Мақола20127 иқтибос
ABI
Computational study of toxic gas removal
Zakir Ullah, Fazli Sattar, Hyun Jee Kim +4
Мақола20224 иқтибос
ABI
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
Huai Sun
Мақола19984 иқтибос
ABI
Monte Carlo methods in Materials Studio
Reinier Akkermans, Neil A. Spenley, Struan H. Robertson
Мақола20133 иқтибос
ABI
First principles study of Al-doped graphene as nanostructure adsorbent for NO2 and N2O: DFT calculations
Ali Shokuhi Rad
Мақола20152 иқтибос
ABI
Theoretical insight of polypyrrole ammonia gas sensor
Habib Ullah, Khurshid Ayub, Zakir Ullah +4
Мақола20132 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
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
Мақола20242 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
Сарлавҳасиз
Бошқа1 иқтибос
ABI
Сарлавҳасиз
Бошқа1 иқтибос
ABI
Сарлавҳасиз
Бошқа1 иқтибос
ABI
Сарлавҳасиз
Бошқа1 иқтибос
ABI
Сарлавҳасиз
Бошқа1 иқтибос
ABI
Сарлавҳасиз
Бошқа1 иқтибос
ABI