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A DFT study on nitrotriazines
A DFT study on the structural, electronic properties and radical scavenging mechanisms of calycosin, glycitein, pratensein and prunetin
A DFT Study of Direct Oxidation of Benzene to Phenol by N2O over [Fe(mu-O)Fe](2+) Complexes in ZSM-5 Zeolite
A DFT-Based Analysis of the Gold-Catalyzed Cycloisomerization of 1-Siloxy 1,5-Enynes to Cyclohexadienes
A DFT Study of the Ambiphilic Nature of Arylpalladium Species in Intramolecular Cyclization Reactions
A DFT study on geometric preference of non-bridging form to bridging form in molybdenum complexes with phosphenium ligand
A DFT Study of the Interaction between Microhydrated Anions and Naphthalendiimides
A DFT and MD Study on the Interaction of Carbon Nano-Materials with Metal Ions
A DFT study on the structures and stabilities of As-doped Sin-1 (n=2-15) clusters
A DFT study on the structure-property relationship of aminonitropyrazole-2-oxides
A DFT study of aminonitroimidazoles
A DFG-based cavity ring-down spectrometer for trace gas sensing in the mid-infrared
A DFT STUDY ON THE ROLE OF DIFFERENT OH GROUPS IN THE RADICAL SCAVENGING PROCESS
A DFuzzy-DAHP Decision-Making Model for Evaluating Energy-Saving Design Strategies for Residential Buildings
A DFT/TD-DFT study for the ground and excited states of peramine and some pyrrolopyrazinone compounds
A DFT study of carbon nanobuds
A DFT INVESTIGATION ON BASIS SET SIZE AND HYDROGEN-BONDING EFFECTS ON O-17 AND H-2 NQR PARAMETERS
A DFT study on the structural and electronic properties of T-d and C-2 symmetry C24X4 and C22X6 heterofullerenes (X = B, Al, N, and P)
A DFT study on doping assisted changing of B-80 electronic structure: Promising candidates for NH3 sensor
A DFT study on electronic structure and local reactivity descriptors of pristine and carbon-substituted AlN nanotubes
A DFT study of the methanol oxidation catalyzed by a copper surface
A DFT study of synthesis of acetic acid from methane and carbon dioxide
A DFT/TDDFT Study of Porphyrazines and Phthalocyanine Oxo-Titanium Derivatives as Potential Dyes in Solar Cells
A DFT study of IRMOF-3 catalysed Knoevenagel condensation
A DFT-D study of structural and energetic properties of TiO2 modifications
A DFT study on the interaction between adsorbed silver on C-60 and disulfide bond
A DFT study on the radical scavenging potential of selected natural 3 ',4 '-dihydroxy aurones
A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)(13) nanocluster
A DFT study on group III and V combined hexagonal clusters as potential building motifs for inorganic nanomaterials
A DFT study on the possibility of using boron nitride nanotubes as a dehydrogenation catalyst for methanol
A DFT investigation of the potential of porous cages for the catalysis of ammonia borane dehydrogenation
A DFT study on dinuclear metallocenes RMMR [R= (BCO)(5), (BNN)(5); M = Be, Mg, Ca, Zn, Cd]
A DFT Study of the Conversion of CO2 in Dimethylcarbonate Catalyzed by Sn(IV) Alkoxides
A DFT study of magnetic interactions in photoswitchable systems
A DFT Explanation of the Reactivity and Regioselectivity of the Diels-Alder Reactions Between 2,3,4,4a-Tetrahydroquinoline and some Electron-Deficient Dienophiles
A DFT plus U study of defect association and oxygen migration in samarium-doped ceria
A DFT-D study of hydrogen adsorption on functionalized graphene
A DFT-D study on the stability and intramolecular interactions of the salts of 1,2,3-and 1,2,4-triazoles
A DFT-Based Analysis of the NMR Fermi Contact Shifts in Tavorite-like LiMPO4 center dot OH and MPO4 center dot H2O (M = Fe, Mn, V)
A DFT study on structural and electronic properties of Mn substituted CdO nanoclusters
A DFT study on the mechanism of palladium-catalyzed alkyne hydrogenation: Neutral versus cationic pathways
A DFT and PM6 study of free radical scavenging activity of ellagic acid
A DFT study on the initial stage of thermal degradation of Poly(methyl methacrylate)/carbon nanotube system
A DFT study of pyrazine derivatives and their Fe complexes in corrosion inhibition process
A DFT Study of BeX (X = S, Se, Te) Semiconductor: Modified Becke Johnson (mBJ) Potential
A DFT/TDDFT study on spectral effects of metal ion interactions with benzofurazan-based fluorescent probes
A DFT study of adsorption of perylene on clean and altered anatase (101) TiO2
A DFT study on the structural and electronic properties of ZnTe nanoclusters
A DFT Study on Cu(I) Coordination in Cu-ZSM-5: Effects of the Functional Choice and Tuning of the ONIOM Approach
A DFT Study of the CO Oxidation Mechanism on AlnAu (n=1-12) Clusters
A DFT/TD DFT study of the structure and spectroscopic properties of 5-methyl-2-(8-quinolinyl)benzoxazole and its complexes with Zn(II) ion
A DFT study of conjugated dienes polymerisation catalyzed by [Cp*ScR](+): insights into the propensity for cis-1,4 insertion
A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions
A DFM/FUZZY/ATHEANA HUMAN FAILURE ANALYSIS OF A DIGITAL CONTROL SYSTEM FOR A PRESSURIZER
A DFT Exploration of the Adsorption of Methanol on the Bronsted Acid Site of Nanostructured H-ZSM-5 Catalyst: Probing the Effect of Cluster Size on the O-H center dot center dot center dot O Hydrogen Bond Based on NMR and NQR Parameters
A DFT, X- and W-band EPR and ENDOR Study of Nitrogen-Centered Species in (Nano)Hydroxyapatite
A DFT study of ruthenium pincer carboxylate complexes as potential catalysts for the direct carboxylation of arenes with CO2 - meridional versus facial coordination
A DFT study of formation energies of Fe-Zn-Al intermetallics and solutes
A DFT Study of Nucleobase Dealkylation by the DNA Repair Enzyme AlkB
A DFT study of electric field effects on proton transfer reactions at H+(H2O)(2)/Pt(111) and Ag(111)
A DFT Study of Carbon in the Subsurface Layer of Cobalt Surfaces
A DFT study on the vibrational spectroscopy of protoporphyrin IX
A DFT comparative study of carbon adsorption and diffusion on the surface and subsurface of Ni and Ni3Pd alloy
A DFT study on ternary compounds of GaAlAs and InAlAs nanoclusters
A DFT study of CO adsorbed on clean and hydroxylated anatase TiO2 (001) surfaces
A DFT investigation on structural and redox properties of a synthetic Fe6S6 assembly closely related to the [FeFe]-hydrogenases active site
A DFT-D investigation of the mechanisms for activation of the wild-type and S810L mutated mineralocorticoid receptor by steroid hormones
A DFT study on secondary reaction pathways in the acid-catalysed Beckmann rearrangement of cyclohexanone oxime in aprotic solvent
A DFT study on the mechanism of a novel, regioselective, intramolecular N-pi rearrangement of cis and trans-eta(1)-N-Cp* Rh-hydroxytamoxifen complexes to their eta(6) derivatives; potential breast cancer pharmaceuticals, and fluorescent probes
A DFT study of dodecahedral beryllium silicide cage clusters
A DFT/TDDFT study of Li+ and Mg2+ interactions with ketocyanine dye
A DFT study on the structural and electronic properties of Barium Sulfide nanoclusters
A DFT study on the reaction of O- with CH3F
A DFT computational study on the molecular mechanism of the nitro group migration in the product derived from 3-nitro-2-(trifluoromethyl)-2H-chromene and 2-(1-phenylpropylidene)malononitrile
A DFT Study on Molecular Junction Devices with Cyclic Disulfide Anchors: Effect of Anchor Oxidation on Electron Transport
A DFT study of the vibrational frequencies of alpha-[XMo12O40](n-) heteropolyanions
A DFT study of the single electron reduction and silylation of the U-O bond of the uranyl dication in a macrocyclic environment
A DFT study of solvation effects on the tautomeric equilibrium and catalytic ylide generation of thiamin models
A DFT study of the nuclear magnetic response of the zigzag AlN-BN and BN-AlN nanotube junctions
A DFT and AIM study of the interactions of pyridine and pyrazine with alkali hydrides. Identification of dihydrogen bonds involving aromatic C-H hydrogen
A DFT Study of Infrared Spectrum of Sphingomyelin Lipid Molecule With Calcium Cation
A DFT study of N-doped AlP nanotubes
A DFT study of asymmetric meso-substituted porphyrins and their zinc complexes