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A DFT Study of Pyrrole-Isoxazole Derivatives as Chemosensors for Fluoride Anion
A DFT study of methanol dehydrogenation on the PdIn(110) surface
A DFT study on the mechanism of the gas phase reaction of niobium with acetaldehyde
A DFT study of methane activation on graphite surfaces with vacancy defects
A DFT study on the thermal decomposition of 2-chloroethylsilane
A DFT plus U study of the lattice oxygen reactivity toward direct CO oxidation on the CeO2(111) and (110) surfaces
A DFT Study on the Structural and Antioxidant Properties of Three Flavonols
A DFT-based potential energy surface for the H-7(+) cluster
A DFT/TDDET study on the excited-state hydrogen bonding dynamics of 6-aminocoumarin in water solution
A DFT study on reaction of eupatilin with hydroxyl radical in solution
A DFT study on the mechanisms for the cycloaddition reactions between 1-aza-2-azoniaallene cations and acetylenes
A DFT study of gas molecules adsorption on the anatase (0 0 1) nanotube arrays
A DFT study on the structure and radical scavenging activity of newly synthesized hydroxychalcones
A DFT study on the electron affinity of tetrachloro-p-benzoquinone: Toward to understanding its electron-accepting ability in solution
A DFT study on Pd-catalyzed Suzuki cross-coupling polycondensation of aryl bromide monomers
A DFT study of cage compounds: 3, 5, 8, 10, 11, 12-hexanitro-3, 5, 8, 10, 11, 12-hexaazatetracyclo [5.5.1.1(2,6).0(4,9)] dodecane and its derivatives as high energetic materials
A DFT calculation study on the temperature-dependent hydrogen electrocatalysis on Pt(111) surface
A DFT study on the mechanisms of three-component reaction between imidazoles, isocyanates and cyanophenylacetylene
A DFT study on the reaction mechanisms of isocyanide-based multicomponent synthesis of polysubstituted cyclopentenes
A DFT study on structure, stability, and optical property of fullerenols
A DFT study on the structure-reactivity relationship of thiophosphorus acids as flotation collectors with sulfide minerals: Implication of surface adsorption
A DFT method for the study of the antioxidant action mechanism of resveratrol derivatives
A DFT study on palladium-catalyzed decarboxylative intramolecular aziridination reaction mechanism
A DFT study of the regeneration process of zinc porphyrin analogues in dye-sensitized solar cells
A DFT plus U study of CO oxidation at CeO2(110) and (111) surfaces with oxygen vacancies
A DFT study of adsorption and decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine on Mg(0001) surface
A DFT study on the thermal cracking of JP-10
A DFT study of adsorption and decomposition of nitroamine molecule on Mg(001) surface
A DFT Study on a Mutipathways, One Product Reaction: Initially Divergent Radical Reactions Reconverge to Form a Single Product
A DFT-D study on the electronic and photophysical properties of ruthenium (II) complex with a chelating sulfoxide group
A DFT study of vibrational frequencies and C-13 NMR chemical shifts of model cellulosic fragments as a function of size (vol 21, pg 53, 2014)
A DFT study of the unimolecular decomposition of 1,2,4-butanetriol trinitrate
A DFT study of vibrational frequencies and C-13 NMR chemical shifts of model cellulosic fragments as a function of size
A DFT study on CO oxidation catalyzed by subnanometer AlCu (n) (n=1-3) clusters
A DFT study of the interaction between olefins and Cu2+ on silica and MCM-41 model surfaces
A DFE Receiver With Equalized VREF for Multidrop Single-Ended Signaling
A DFT investigation into the structure and energetics for nonadiabatic proton transfer in the benzophenone/N, N-dimethylaniline contact radical ion pair
A DFT analysis of the effect of chelate ring size on metal ion selectivity in complexes of polyamine ligands
A DFT study of the affinity of lanthanide and actinide ions for sulfur-donor and nitrogen-donor ligands in aqueous solution
A DFT study on the adsorption of benzodiazepines to vermiculite surfaces
A DFT study of dopant (Zr, Nb) and vacancies on the dehydrogenation on MgH2 (001) surface
A DFT Study of the [3+2] versus [4+2] Cycloaddition Reactions of 1,5,6-Trimethylpyrazinium-3-olate with Methyl Methacrylate
A DFT study of the acid-catalyzed conversion of 2,5-dimethylfuran and ethylene to p-xylene
A DFT study on carbon monoxide adsorption onto hydroxylated alpha-Al2O3(0001) surfaces
A DFT study of propylene polymerization using neutral salicyladiminato nickel(II) and palladium(II) as catalysts
A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe3O4
A DFT study of oxygen dissociation on platinum based nanoparticles
A DFT-based approximate eigenvalue and singular value decomposition of polynomial matrices
A DFT plus U computational study on stoichiometric and oxygen deficient M-CeO2 systems (M = Pd-1, Rh-1, Rh-10, Pd-10 and Rh4Pd6)
A DFT study of the vicinal (3)J(Sn-119,C-13) and (3)J(Sn-119,H-1) coupling constants in trimethyl- and chlorodimethylstannyl propanoates
A DFT Study on Proton Transfers in Hydrolysis Reactions of Phosphate Dianion and Sulfate Monoanion
A DFT Study of Vibrational Spectra and Mutagenicity Predictions of Mononitrated Fluoranthenes
A DFT Study on the Mechanism of the Cycloaddition Reaction of CO2 to Epoxides Catalyzed by Zn(Salphen) Complexes
A DFT study of furan hydrogenation and ring opening on Pd(111)
A DFT Study of the cis-Dihydroxylation of Nitroaromatic Compounds Catalyzed by Nitrobenzene Dioxygenase
A DFT and ONIOM study of C-H hydroxylation catalyzed by nitrobenzene 1,2-dioxygenase
A DFT study of permanganate oxidation of toluene and its ortho-nitroderivatives
A DFA approach in well-logs for the identification of facies associations
A DFT plus U Study of Strain-Dependent Ionic Migration in Sm-Doped Ceria
A DFT study of the domino reactions between imidazole NHC, ketenimines and DMAD or MP acetylene derivatives yielding spiro-pyrroles
A DFT analysis of the participation of zwitterionic TACs in polar [3+2] cycloaddition reactions
A DFT study of the applicability of the charge balance model in two-metal enzymes: The case of cAMP-dependent protein kinase
A DFT Study of Ethylene Hydrogenation Reaction Mechanisms on Ni-13 Nanocluster
A DFT analyses for molecular structure, electronic state and spectroscopic property of a dithiolene tungsten carbonyl complex
A DFT study on the [VO](1+)-ZSM-5 cluster: direct methanol oxidation to formaldehyde by N2O
A DFT study on the NHC catalysed Michael addition of enols to alpha,beta-unsaturated acyl-azoliums. A base catalysed C-C bond-formation step
A DFT study on WO3 nanowires with different orientations for NO2 sensing application
A DFT study on the reaction mechanism of dimerization of methyl methacrylate catalyzed by N-heterocyclic carbene
A DFT Study of Ethanol Adsorption and Dehydrogenation on Cu/Cr2O3 Catalyst
A DFT study of the NO dissociation on gold surfaces doped with transition metals
A DFT study on direct benzene hydroxylation catalyzed by framework Fe and Al sites in zeolites
A DFT study on CO oxidation on Pd-4 and Rh-4 clusters and adsorbed Pd and Rh atoms on CeO2 and Ce(0.75)Z(r0.25)O(2) supports for TWC applications
A DFT study on the interaction between glycine molecules/radicals and the (8,0) SiCNT
A DFT study on structural stability and electronic property of VIIIB transition metal-doped carbon nanocaps
A DFT investigation of CO adsorption on VIIIB transition metal-doped graphene sheets
A DFT study of the reactivity of beta-diketonato-1,5-cyclo-octadieneiridium(I) complexes
A DFNA5 Mutation Identified in Japanese Families with Autosomal Dominant Hereditary Hearing Loss
A DFT-D study on the electrochromic mechanism of ruthenium sulfoxide complexes
A DFT Study on Estrone - TNT Interaction
A DFT study of the stoichiometric and reduced anatase (001) surfaces
A DFT Study of the Amadori Rearrangement above a Phosphatidylethanolamine Surface: Comparison to Reactions in Aqueous Environment
A DFT+U study of (Rh, Nb)-codoped rutile TiO2
A DFT Study of Reactions of Methyldiazonium Ion with DNA/RNA Nucleosides: Investigating Effect of Sugar Moiety on Methylation Pattern of Bases