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Density functional theory study on the reaction mechanism of selective catalytic reduction of NO by NH3 over the γ-Fe2O3 (0 0 1) surfaceComputational and Theoretical Chemistry342 dayssaveRefWorksSFX Info
Insights on unimolecular and bimolecular reactivity patterns of pyridyl, pyridyl-N-oxide, and pyridinyl radicals through spin densityComputational and Theoretical Chemistry343 dayssaveRefWorksSFX Info
Comparative analysis of radial expectation values in lanthanide compoundsComputational and Theoretical Chemistry343 dayssaveRefWorksSFX Info
A comparative multi-state multi-dimensional quantum-classical dynamics on compact polycyclic aromatic hydrocarbons (CPAHs) by parallel TDDVR methodComputational and Theoretical Chemistry343 dayssaveRefWorksSFX Info
Adsorption studies on small toxic gases using silicane nanosheet as a chemi-resistive sensor – DFT methodComputational and Theoretical Chemistry343 dayssaveRefWorksSFX Info
Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cellsComputational and Theoretical Chemistry343 dayssaveRefWorksSFX Info
Theoretical study of the mechanism of palladium-catalyzed hydroaminocarbonylation of styrene with ammonium chlorideComputational and Theoretical Chemistry343 dayssaveRefWorksSFX Info
Solvent effects on the structures of the neutral ammonia clustersComputational and Theoretical Chemistry343 dayssaveRefWorksSFX Info
DFT calculations: Bridged-azo working with visible lightComputational and Theoretical Chemistry343 dayssaveRefWorksSFX Info
Computational evaluation on molecular stability, reactivity, and drug potential of frovatriptan from DFT and molecular docking approachComputational and Theoretical Chemistry343 dayssaveRefWorksSFX Info
Mechanism in palladium-catalyzed dearomative allylic reactions of benzyl phosphates with allyl borates: Insights from DFT calculationsComputational and Theoretical Chemistry368 dayssaveRefWorksSFX Info
Computational study of metal ions adsorption on pristine and heteroatom doped peritetraceneComputational and Theoretical Chemistry368 dayssaveRefWorksSFX Info
A theoretical study on dimerization and dissociation of acetic acid in ethanol solventComputational and Theoretical Chemistry368 dayssaveRefWorksSFX Info
The reaction of N2O with the Criegee intermediate: A theoretical studyComputational and Theoretical Chemistry369 dayssaveRefWorksSFX Info
Wrapping and unwrapping an indicaxanthin molecule: A computational approachComputational and Theoretical Chemistry373 dayssaveRefWorksSFX Info
Atop adsorption of oxygen on small sized gold clusters: Analysis of size and site reactivity from restructuring perspectiveComputational and Theoretical Chemistry373 dayssaveRefWorksSFX Info
The supramolecular host-guest complexation of Vemurafenib with β-cyclodextrin and cucurbit[7]uril as drug photoprotecting systems: A DFT/TD-DFT studyComputational and Theoretical Chemistry374 dayssaveRefWorksSFX Info
State-to-state dynamics of S+(2D) + H2(X1Σg+)(v, j) collision reaction based on the H2S+ (X 2A′′)potential energy surfaceComputational and Theoretical Chemistry374 dayssaveRefWorksSFX Info
Theoretical study of perfluorodecyltrimethoxysilane and polyethylene glycol adsorption/dissociation reactions on dry and hydrated Al2O3(0 0 0 1) surfaceComputational and Theoretical Chemistry374 dayssaveRefWorksSFX Info
Novel azaborastannylenes by DFTComputational and Theoretical Chemistry382 dayssaveRefWorksSFX Info
Theoretical investigation on the mechanism of rhodium-catalyzed C-H dienylation of acetanilide with aryl alleneComputational and Theoretical Chemistry382 dayssaveRefWorksSFX Info
Reaction mechanisms and topological analyses for the CH activation of ethylene by uranium atom using density functional theoryComputational and Theoretical Chemistry382 dayssaveRefWorksSFX Info
Computational investigation of flavonol-based GLP-1R agonists using DFT calculations and molecular dockingComputational and Theoretical Chemistry382 dayssaveRefWorksSFX Info
A DFT study of the selective adsorption of XO2 (X = C, S or N) on Ta-doped grapheneComputational and Theoretical Chemistry382 dayssaveRefWorksSFX Info
Origin of diastereoselectivity and catalytic efficiency on Isothiourea-mediated cyclization of carboxylic acid with alkenyl ketoneComputational and Theoretical Chemistry382 dayssaveRefWorksSFX Info
Investigation the application of pristine graphdiyne (GDY) and boron-doped graphdiyne (BGDY) as an electronic sensor for detection of anticancer drugComputational and Theoretical Chemistry389 dayssaveRefWorksSFX Info
Investigation into molecular properties of pristine corannulene and its analogs with B/N-doping at hub locationComputational and Theoretical Chemistry389 dayssaveRefWorksSFX Info
Probing the vibrational dynamics of amide bands of N-methylformamide, N, N-dimethylacetamide, and N-methylacetamide in waterComputational and Theoretical Chemistry389 dayssaveRefWorksSFX Info
Bilayer MSe2 and MS2 (M = Mo, W) as a novel drug delivery system for β-lapachone anticancer drug: Quantum chemical studyComputational and Theoretical Chemistry389 dayssaveRefWorksSFX Info
Reactions of sulfenic acids with amines, thiols, and thiolates studied by quantum chemical calculationsComputational and Theoretical Chemistry402 dayssaveRefWorksSFX Info
Investigation of host-guest interactions between polyester dendrimers and ibuprofen using density functional theory (DFT)Computational and Theoretical Chemistry402 dayssaveRefWorksSFX Info
Effect of mechanical strain on the energy of graphene-graphane interface: Theoretical studyComputational and Theoretical Chemistry404 dayssaveRefWorksSFX Info
Chitosan/graphene oxide composite as an effective removal of Ni, Cu, As, Cd and Pb from wastewaterComputational and Theoretical Chemistry404 dayssaveRefWorksSFX Info
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