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A DFT study of the effect of OH groups on the optical, electronic, and structural properties of TiO2 nanoparticles
A DFT study on the interaction of Li+ and Na+ with alkyl-substituted ethenes
A DFT studies of structural and quadrupole coupling constants properties in C-doped BeO nanotubes
A DFT study of interaction of carbon monoxide with carbonaceous materials
A DFT investigation on the electronic properties of octahaloditechnetate anions: Correlation between charge and bond strength
A DFT study of the pericyclic/pseudopericyclic character of cycloaddition reactions of ethylene and formaldehyde to buta-1,3-dien-1-one and derivatives
A DFT investigation of axial N-donor ligands effects on the high valent manganese-oxo meso-tetraphenyl porphyrin
A DFT Study on CO2 Interaction with a BN Nano-Cage
A DFT investigation of CO oxidation over neutral and cationic gold clusters
A DFT study on pyridine-derived N-heterocyclic carbenes
A DFT study of the [4+2] cycloadditions of conjugated ketenes (vinylketene, imidoylketene and formylketene) with formaldimine. The pericyclic or pseudopericyclic character from magnetic properties
A DFA approach for assessing asymmetric correlations
A DFT study of structures of dipicolyl urea isomers and their recognition with carboxylic acids and their carboxylate anions
A DFT Study of the Energetical and Structural Landscape of the Tetrahedral to Square-Planar Conversion of Tetrahalide Complexes of Copper(II)
A DFT Study on the Nucleophilic Substitution of NO2-Group in 2-Nitrophthalocyanines
A DFT study of the NO adsorption on Pd-n (n=1-4) clusters
A DFT study of carbon monoxide adsorption on a Si4 nano-cluster
A DFT Study on the Complexation of La3+ Ion with Malonamide and Diglycolamide Ligands
A DFT Study of Hydrogen Adsorption on Ln@B16N16 Fullerene-Like Nanocage (Ln: La, Gd and Lu)
A DFT based equilibrium study on the hydrolysis and the dehydration reactions of MgCl2 hydrates
A DFT study of the mechanism of polymerization of epsilon-caprolactone initiated by organolanthanide borohydride complexes
A DFT study on multivalent cation-exchanged Y zeolites as potential selective adsorbent for H2S
A DFT exploration of structural and electronic properties of a photoswitchable octapeptide cyclized with (4-aminomethyl)phenylazobenzoic acid
A DFT study of 2,2 '-bi-1,10-phenanthroline and its reduced form as a potential ligand for new tetraaza chromophore complexes
A DFT study of hydrogen and carbon monoxide chemisorption onto small gold clusters
A DFT study of DMC formation on Rh-doped Cu/AC surfaces
A DFT study of the electronic and magnetic properties of Fe2MnSi1-xGex alloys
A DFT study of the Diels-Alder reaction between methyl acrolein derivatives and cyclopentadiene. Understanding the effects of Lewis acids catalysts based on sulfur containing boron heterocycles
A DFT STUDY OF CO ADSORPTION AND DISSOCIATION OVER MoP (100) PLANE
A DFT STUDY OF CO ADSORPTION AND DISSOCIATION OVER MoP(001) PLANE
A DFT Study on Selected Physical Organic Aspects of the Fischer Carbene Intermediates [(M(CO)(4)(C(OMe)Me)]
A DFT study on the reaction mechanism between tetrachloro-o-benzoquinone and H2O2 and an alternative reaction approach to produce the hydroxyl radical
A DFT based analysis of adsorption of Hg2+ ion on chitosan monomer and its citralidene and salicylidene derivatives: Prior to the removal of Hg toxicity
A DFT-assisted mechanism for evolution of the ammoxidation of 2-chlorotoluene (2-CLT) to 2-chlorobenzonitrile (2-CLBN) over alumina-supported V2O5 catalyst prepared by a solution combustion method
A DFT study of the Hg-0 oxidation mechanism on the V2O5-TiO2 (001) surface
A DFT study of structures and stabilities of isomeric furo-, thieno-, and selenophenopyridines
A DFT study on graphyne fluorination
A DFT study on electronic and optical properties of aspirin-functionalized B12N12 fullerene-like nanocluster
A DFT study of the interaction between large PAHs and atomic chlorine or hydrogen chloride molecule: Toward a modelling of the influence of chlorinated species on the trapping of water by soot
A DFT study and micro-kinetic analysis of acetylene selective hydrogenation on Pd-doped Cu(111) surfaces
A DFT study on the hydrogen desorption from the lithium borohydride and aluminohydride upon the addition of nanostructured carbon catalyzing agent
A DFT study of electronic interactions in Ti:AlN: GGA and GGA plus U approaches
A DFT study of hypercoordinated copper silicide nanotubes
A DFT study of the electronic and magnetic properties of C36Si24 fullerenes
A DFT calculation-inspired Rh(I)-catalyzed reaction via suppression of alpha-H shift in alpha-alkyldiazoacetates
A DFT study of the chemical reactivity of cimetidine A, C and D in the gas phase and in H2O, MeOH and EtOH solvents
A DFT study of the interplay between dopants and oxygen functional groups over the graphene basal plane - implications in energy-related applications
A DFT study of the hydrogen storage potentials and properties of Na- and Li-doped fullerenes
A DFT study on the competition and evolution characteristics between icosahedra and FCC clusters in rapid solidification of liquid Ag
A DFFD simulation method combined with the spectral element method for solid-fluid-interaction problems
A DFT study of volatile organic compounds adsorption on transition metal deposited graphene
A DFT Study of the Structures and Photoelectric Properties of Benzodithiophene-Based Molecules by Replacing Sulfur with a Variety of Heteroatoms (O, N, P, Si, Se)
A DFT study on the complex formation between desferrithiocin and metal ions (Mg2+, Al3+, Ca2+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+)
A DFT-D Study on Structural, Electronic, Thermodynamic, and Mechanical Properties of HMX/MPNO Cocrystal under High Pressure
A DFT study to design super- and hyperacids with 1-(cyclopenta-2,4-dien-1-yl)-4-nitrobenzene and 3-(cyclopenta-2,4-dien-1-ylmethylene)-6-methylenecyclohexa-1,4-diene molecules
A DFT study on the modification mechanism of (Cr, C) co-doping for the electronic and optical properties of anatase TiO2
A DFT study on the structure-reactivity relationship of aliphatic oxime derivatives as copper chelating agents and malachite flotation collectors
A DFT Study of Multimode Switching in a Combined DHA/VHF-DTE/DHB System for Use in Solar Heat Batteries
A DFT study on the chiral synthesis of R-phenylacetyl carbinol within the quantum chemical cluster approach
A DFT study on the mechanism of NO decomposition catalyzed by short-distance Cu(I) pairs in Cu-ZSM-5
A DFT and MD study of aqueous-phase dehydrogenation of glycerol on Pt(111): comparing chemical accuracy versus computational expense in different methods for calculating aqueous-phase system energies
A DFT plus U investigation of hydrogen adsorption on the LaFeO3(010) surface
A DFT computational study of the molecular mechanism of [3+2] cycloaddition reactions between nitroethene and benzonitrile N-oxides
A DFT Investigation of the Mechanism of Propene Ammoxidation over alpha-Bismuth Molybdate
A DFT study of molecular adsorption on titania-supported AuRh nanoalloys
A DFT-Based Computational-Experimental Methodology for Synthetic Chemistry: Example of Application to the Catalytic Opening of Epoxides by Titanocene
A DFT study of copper-oxide clusters embedded in dry and water-immersed siliceous mordenite
A DFT study of the ionization and electron attachment of 2-azido pyridine
A DFT study on the mechanism of palladium-catalyzed divergent reactions of 1,6-enyne carbonates
A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO2 reduction
A DFT study on the recognition of alpha-amino acid derivatives by chiral uranyl-salen
A DFT study on structures, frontier molecular orbitals and UV-vis spectra of [M(L)(N-3)(C7H5N)(PPh3)] (M = Ru and Fe; L = Tp and Cp)
A DFT study on the insertion of CO2 into styrene oxide catalyzed by 1-butyl-3-methyl-Imidazolium bromide ionic liquid
A DFT study of STO adsorption on GaN (0001) surface
A DFT study of associative and dissociative chemical adsorption of DMMP onto SnO2(110) surface nano-cluster
A DFT study of Pt layer deposition on catalyst supports of titanium oxide, nitride and carbide
A DFT study on the catalytic hydrogenation of CO2 to formic acid over Ti-doped graphene nanoflake
A DFT mechanistic study of the organocatalytic asymmetric reaction of aldehydes and homophthalic anhydride
A DFT study of the ring-opening polymerization mechanism of L-lactide and epsilon-caprolactone using aluminium salen-type initiators: Towards an understanding of their reactivities in homo- and copolymerization
A DFT study of hydrogen and methane activation by B(C6F5)(3)/P(t-Bu)(3) and Al(C6F5)(3)/P(t-Bu)(3) frustrated Lewis pairs
A DFT plus U study of the structures and reactivities of polar CeO2(100) surfaces
A DFT plus U study on the oxidative chlorination of CH4 at ceria: the role of HCl
A DFT plus U Investigation on Methylamine Decomposition Catalyzed by Pt-4 Cluster Supported on Oxygen Defective Rutile(110) TiO2