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A DFT STUDY ON THE HYDROLYSIS MECHANISM OF THE NAMI-A-TYPE ANTITUMOR COMPLEX (HL)[trans-RUCl4L(dmso-S)](L=4-amino-1,2,4-triazole)
A DFT Study on the Radical Scavenging Activity of Hydroxyanthraquinone Derivatives in Rhubarb
A DFT and Monte Carlo study of lateral interactions in Be layers on W(112)
A DFT Investigation of Surface-Enhanced Raman Scattering of Adenine and 2 '-Deoxyadenosine 5 '-Monophosphate on Ag-20 Nanoclusters
A DFT study of styrene polymerization using neutral (2Z,4E)-4-(methylimino)pent-2-en-2-ol nickel(II)
A DFT study on the regioselectivity and molecular mechanism of nitroethene [2+3] cycloaddition to (Z)-C,N-diphenylnitrone and C,C,N-triphenylnitrone
A DFT exploration of luminescent rhenium(I) tricarbonyl diimine complex with a triarylboron moiety and its F derivative
A DFT study of the mechanism of palladium-catalyzed alkoxycarbonylation and aminocarbonylation of alkynes: Hydride versus amine pathways
A DFT Study on the Adsorption of Formic Acid and Its Oxidized Intermediates on (100) Facets of Pt, Au, Monolayer and Decorated Pt@Au Surfaces
A DFT study of two-state reactivity on the reaction of N2O with Sc+ in the gas phase
A DFT Analysis of the Molecular Structures and Vibrational Spectra of Diphenylsulfone and 4,4 '-Sulfonyldianiline (Dapsone)
A DFT STUDY ON CO INSERTION AND C-C REDUCTIVE ELIMINATION INVOLVED IN THE CARBONYLATION OF METALLACYCLIC ZIRCONACENES
A DFT Study on the Stable Structures and Dissociation Mechanism of C3O6 Cluster
A DFT Study of a Novel Oxime Anticancer Trans Platinum Complex: Monofunctional and Bifunctional Binding to Purine Bases
A DFT study of electronic structures, energies, and molecular properties of lithium bis[croconato]borate and its derivatives
A DFT study of the heterofullerenes Sc3N@C79B, Sc3N@C79N, and Sc3N@C78BN
A DFT study on the adsorption of NO on CuCr2O4(100) surface
A DFT/TDDFT study on the structures, trend in DNA-binding and spectral properties of molecular "light switch" complexes [Ru(phen)(2)(L)](2+) (L = dppz, taptp, phehat)
A DFT/TDDFT study of the structural and spectroscopic properties of Al(III) complexes with 4-nitrocatechol in acidic aqueous solution
A DFT computational study of phosphine ligand dissociation versus hemilability in a Grubbs-type precatalyst containing a bidentate ligand during alkene metathesis
A DFT study on supramolecular interaction between halide anion and o-di(pyrrolyl-2-formamido)phenylene in DMSO
A DFT study of adsorption of intermediates in the NO(x) reduction pathway over BaNaY zeolites
A DFT study of the interaction between butein anion and metal cations (M = Mg2+, Cr2+, Fe2+, and Cu2+): Taking an insight into its chelating property
A DFT study of 5d transition metal impurities encapsulated in the icosahedral and cuboctahedral Ag-12 cages
A DFT Study on Deactivation of Triplet Excited State Riboflavin by Polyphenols
A DFT study on the reaction mechanism of SrO+CH4
A DFT study of bond dissociation energies of several alkyl nitrate and nitrite compounds
A DFT study on the hydrolysis stabilities of silica molecular chains and rings based on the two-membered rings
A DFT study on the interactions between sulfolane and aromatic hydrocarbons
A DFT study on the electronic structure for iridium nitride under high pressure
A DFT study on the adsorption and dissociation of Cl-2 on CuCl(111) surface
A DFT Study of CO Adsorption on the Cu2O(111) Surface with Oxygen Vacancy
A DFT study of the reactivity of actinidocenes (U, Np and Pu) with pyridine and pyridine N-oxide derivatives
A DFT study of the reactivity of Cp(2)AnMe(2) with pyridine N-oxide: Towards a predicted different reactivity of U/Pu and Np
A DFT Study on the Mechanism of the Coupling Reaction between Chloromethyloxirane and Carbon Dioxide Catalyzed by Re(CO)(5)Br
A DFT-based Quantum Theoretic QSAR Study of Nitrobenzenes' Toxicity to Tetrahymena Pyriformis
A DFT study on the mechanisms for gas phase reaction of yttrium with propene
A DFT Investigation on Hydrogen Adsorption Based on Alkali-metal Organic Complexes
A DFT study on the radical scavenging activity of juglone and its derivatives
A DFT Study of Thiophene Adsorption on the Rh(111) Surfaces
A DFT Study on the Hydrolysis Mechanism of NH-Tautomeric Antitumors of [HL][trans-RuCl4L(dmso-S)]
A DFT study on the electronic and redox properties of [X8V14O50](n-) (X = Si-IV, Ge-IV, P-V, and As-V)
A DFT study on the effect of lattice impurities on the electronic structures and floatability of sphalerite
A DFT study on the reaction mechanisms of ketene-ketone [2+2+2] cycloaddition to form 3-aryglutaric anhydrides under a Lewis acid catalysis: What is the role of BF3?
A DFT Study of Alkenes and Alkynes Reacting with H-GaN (0001) Surface
A DFT study on the mechanism of the gas phase reaction of ground-state Y (4d(1)5s(2),D-2) with 2-butyne
A DFT Study of the Adhesion of Pd Clusters on ZnO SWNTs and Adsorption of Gas Molecules on Pd/ZnO SWNTs
A DFT Study on the Selective Extraction of Metallic Ions by 12-Crown-4
A DFT study on the metal binding selectivity of 12-crown-4 and its heterocyclic analogs
A DFT Study of CO Catalytic Oxidation by N2O or O-2 on the Co3O4(110) Surface
A DFT study on small M-doped titanium (M = V, Fe, Ni) clusters: structures, chemical bonds and magnetic properties
A DFT study on the hydrolysis mechanism of the potential antitumor Ru(III) complex TzNAMI
A DFT investigation on ZnO clusters and nanostructures
A DFT study of the enantioselective reduction of prochiral ketones promoted by pinene-derived amino alcohols
A DFT study of the reactions of the Cu+ ion with methylamine and dimethylamine
A DFT study of electronic structures of thiophene-based organosilicon compounds
A DFT and experimental investigation of the electron affinity of the triscyclopentadienyl uranium complexes Cp3UX
A DFT study on the interaction of Co with an anatase TiO2 (001)-(1x4) surface
A DFT study on the effect of hydrogen bonding on the reaction of a mu-benzoquinone diruthenium complex with acetylene
A DFT investigation of sulfur adsorption on Ir(100)
A DFT study on formation of bisaryl oxime ether from benzaldehyde and phenoxyamine
A DFT study on electronic structures and catalysis of Ag12O6/Ag(111) for ethylene epoxidation
A DFT study on the mechanism and regio selectivity of the tandem O-nitroso aldol/Michael reaction of nitrosobenzene and cyclohexenone
A DFT Study toward Understanding the High Activity of Fe-Exchanged Zeolites for the "Fast" Selective Catalytic Reduction of Nitrogen Oxides with Ammonia
A DFT study of Pd-n(n=1-7) clusters and their interactions with CH4 molecule
A DFT plus U study of acetylene selective hydrogenation on oxygen defective anatase (101) and rutile (110) TiO2 supported Pd-4 cluster
A DFT Study of Methane Adsorption on Nitrogen-Containing Organic Heterocycles
A DFT study of the enantioselective reduction of oxime ethers promoted by chiral spiroborate esters
A DFT Study on the Mechanism of Samarium (II)-catalyzed Cyclopropanation Synthesis with alpha,beta-unsaturated Carboxylic Acids, Alcohols and Amides
A DFT investigation of the mechanism for alternating copolymerization of styrene with carbon monoxide catalyzed by Pd(II) complexes
A DFT-LDA study of electronic and optical properties of hexagonal boron nitride under uniaxial strain
A DFT Study on the Structure and Properties of Cu/Cr2O3 Catalyst
A DFT study on the Cu (111) surface for ethyl acetate synthesis from ethanol dehydrogenation
A DFT study the solvent effects of H-2 adsorption on Cu(h k l) surface
A DFT plus U study of cerium solubility in La2Zr2O7
A DFT STUDY OF CO MIGRATORY INSERTION REACTIONS WITH A NEW TYPE OF GROUP 10 METAL-ALKYL AND METAL-ALKOXIDE BONDS
A DFT study on photoinduced surface catalytic coupling reactions on nanostructured silver: selective formation of azobenzene derivatives from para-substituted nitrobenzene and aniline
A DFT Study on Properties of Geometries and UV-Vis Spectra of Hydrated and Non-hydrated Uranyl Halides (F, Cl, Br) in Aqueous Phase
A DFT study on the mechanisms for the cycloaddition reactions between 1-Aza-2-azoniaallene cations and carbodiimides
A DFT Study on The Two-Dimensional Second-Order Nonlinear Optical (NLO) Response of Terpyridine-Substituted Hexamolybdates: Physical Insight on 2D Inorganic-Organic Hybrid Functional Materials
A DFT study of the transition metal promotion effect on ethylene chemisorption on Co(0001)
A DFT study of the chain growth probability in Fischer-Tropsch synthesis
A DFT study on the second-order nonlinear optical properties of the plenary mixed-metal polyoxometalate