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Ish: 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
Maqola199399 iqtibos
ABI
Revealing Noncovalent Interactions
Erin R. Johnson, Shahar Keinan, Paula Mori‐Sánchez +3
Maqola201012 iqtibos
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
MaqolaOchiq kirish200911 iqtibos
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
Maqola20128 iqtibos
ABI
Computational study of toxic gas removal
Zakir Ullah, Fazli Sattar, Hyun Jee Kim +4
Maqola20224 iqtibos
ABI
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
Huai Sun
Maqola19984 iqtibos
ABI
Monte Carlo methods in Materials Studio
Reinier Akkermans, Neil A. Spenley, Struan H. Robertson
Maqola20133 iqtibos
ABI
First principles study of Al-doped graphene as nanostructure adsorbent for NO2 and N2O: DFT calculations
Ali Shokuhi Rad
Maqola20152 iqtibos
ABI
Theoretical insight of polypyrrole ammonia gas sensor
Habib Ullah, Khurshid Ayub, Zakir Ullah +4
Maqola20132 iqtibos
ABI
Sarlavhasiz
Boshqa2 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
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
Maqola20242 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
Sarlavhasiz
Boshqa1 iqtibos
ABI
Sarlavhasiz
Boshqa1 iqtibos
ABI
Sarlavhasiz
Boshqa1 iqtibos
ABI
Sarlavhasiz
Boshqa1 iqtibos
ABI
Sarlavhasiz
Boshqa1 iqtibos
ABI