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A DFT computational study on the molecular mechanism of reaction between pyridinium salts and pi-deficient ethylenes: Why furan derivatives are formed instead of feasible cyclopropane derivatives and [3+2] cycloadducts?
A DFT study on the mechanism of the organocatalytic synthesis of a benzoxazine-substituted indolizine derivative
A DFT investigation on interactions between lignin and ionic liquids
A DFT study and experimental evidence of the sonication-induced cleavage of molybdenum sulfide Mo2S3 in liquids
A DFT calculation of EPR parameters of a germanium-vacancy defect in diamond
A DFT study of the mechanism and selectivities of the [3+2] cycloaddition reaction between 3-(benzylideneamino) oxindole and trans-beta-nitrostyrene
A DFT study of 3d (d(1)-d(10)) transition-metal phthalocyanines (TMPcs): Bonding natures, electronic adsorption spectroscopy
A DFT Study on Mechanisms and Origin of Selectivity of Phosphine-Catalyzed Vicinal Acylcyanation of Alkynoates
A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics
A DFT study on catalytic epoxidation of ethylene over Ti-doped graphene nanoflake in the presence of NO molecules
A DFT and QSAR study of the role of hydroxyl group, charge and unpaired-electron distribution in anthocyanidin radical stabilization and antioxidant activity
A DFT study on the mechanism of photoselective catalytic reduction of 4-bromobenzaldehyde in different solvents employing an OH-defected TiO2 cluster model
A DFT Study on the Mechanism of the FLP-access to N-Arylazacycles from Cyclic Ethers: Sequential Activation of Two C-O Bonds
A DFT Study on Palladium and Nickel-Catalyzed Regioselective and Stereoselective Hydrosilylation of 1,3-Disubstituted Allenes
A DFT analysis of the adsorption of nitrogen oxides on Fe-doped graphene, and the electric field induced desorption
A DFT STUDY ON THE STRUCTURAL AND ELECTRONIC PROPERTIES OF SMALL TOXIC GASES ON B- AND Al- DOPED C-20 FULLERENE
A DFT study of O-2 and Cl-2 adsorption onto Al12N12 fullerene-like nanocluster
A DFT Study of the Conversion of Ptaquiloside, a Bracken Fern Carcinogen, to Pterosin B in Neutral and Acidic Aqueous Medium
A DFT study of transition metal (Fe, Co, Ni, Cu, Ag, Au, Rh, Pd, Pt and Ir)embedded monolayer MoS2 for gas adsorption
A DFT Study of N-Heterocyclic Carbene Catalyzed [4+2] Annulation between Saturated Carboxylate with ortho-Quinone Methide: Possible Mechanisms and Origin of Enantioselectivity
A DFT study unveils the secret of how H-2 is activated in the N-formylation of amines with CO2 and H-2 catalyzed by Ru(II) pincer complexes in the absence of exogenous additives
A DFT study on the aldol condensation reaction on MgO in the process of ethanol to 1,3-butadiene: understanding the structure-activity relationship
A DFT study of hydrogen storage on surface (110) of Mg1-xAlx (0 <= x <= 0.1)
A DFT study on the geometry, spectroscopic properties, and tautomerization of the local anaesthetic drug prilocaine
A DFT study on the interaction between 5-fluorouracil and B12N12 nanocluster
A DFT investigation of a bulky biomimetic model catalyzing the 5 '-outer ring deiodination of thyroxine
A DFT study of the role of water in the rhodium-catalyzed hydrogenation of acetone
A DFT plus U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3
A DFT study of [3+2] cycloaddition reactions of an azomethine imine with N-vinyl pyrrole and N-vinyl tetrahydroindole
A DFT study of reversed isotope shifts in H/D substitution of free-base porphyrin and related free-base tetrapyrroles
A DFT investigation of the blue bottle experiment: E-half-cell(degrees) analysis of autoxidation catalysed by redox indicators
A DFT analysis on the radical scavenging activity of oxygenated terpenoids present in the extract of the buds of Cleistocalyx operculatus
A DFT-based mechanistic study on the formation of oximes
A DFT and crystallographic reinvestigation of the [L2RuC2B7H9] and [L3RuC2B7H9] 'hypercloso' and closo systems
A DFT study of the hydroboration reaction with oxygen-, sulphur-, and nitrogen-based boranes
A DFT Study of the Regioselectivity in Intramolecular Diels-Alder Reactions with Formation of a Tricyclodecane Skeleton
A DFT-GIAO and DFT-NBO study of polar substituent effects on NMR O-17 chemical shifts in some rigid polycyclic alkanes
A DFT study of the properties of substituted pyrrolidines and phospholanes in gas and in aqueous phase
A DFT Study of the Reactivity Indexes of Ionic [4+2(+)] Diels-Alder Cycloaddition to Nitrilium and Immonium Ions
A DFT study of H-isomerisation in alkoxy-, alkylperoxy- and alkyl radicals: Some implications for radical chain reactions in polymer systems
A DFT study of substituent effects in corannulene dimers
A DFT quantum mechanical study of 3-hydroxy-4-pyrone and 3-hydroxy-4-pyridinone based oxidovanadium(IV) complexes
A DFT exploration of the organization of thiols on Au(111): a route to self-assembled monolayer of magnetic molecules
A DFT study of addition reaction between fragment ion (CH2) units and fullerene (C-60) molecule
A DFT-D evaluation of the complexation of a molecular tweezer with small aromatic molecules
A DFT and TD-DFT Approach to the Understanding of Statistical Kinetics in Substitution Reactions of M3Q4 (M=Mo, W; Q=S, Se) Cuboidal Clusters
A DFT study of the role of Lewis acid catalysts in the mechanism of the 1,3-dipolar cycloaddition of nitrile imines towards electron-deficient acryloyl derivatives
A DFT study on the structural and optical properties and cation selectivities of some metal-coumarin-crown ether complexes
A DFT study of Lp center dot center dot center dot/halogen bond competition in complexes of perhalogenated alkenes with oxygen/nitrogen containing simple molecules
A DFT study on the N2O reduction by CO molecule over silicon carbide nanotubes and nanosheets
A DFT Study on the Binuclear CuAAC Reaction: Mechanism in Light of New Experiments
A DFT and QTAIM study of the novel d-block metal complexes with tetraoxa[8]circulene-based ligands
A DFT Study on the Stabilization of the B equivalent to B Triple Bond in a Metallaborocycle: Contrasting Electronic Structures of Boron and Carbon Analogues
A DFT study on dihydropyrazine annulated linear polyacenes: aromaticity, stability and HOMO-LUMO energy modulation
A DFT study on 1,4-dihydro-1,4-azaborinine annulated linear polyacenes: Absorption spectra, singlet-triplet energy gap, aromaticity, and HOMO-LUMO energy modulation
A DFT study of intrinsic point defects in monolayer MoSe2
A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite
A DFT/B3LYP study of the mechanisms of the O-2 formation reaction catalyzed by the [(terpy) (H2O)Mn-III (O)(2)Mn-IV(OH2) (terpy)] (NO3)(3) complex: A paradigm for photosystem II
A DFT study on adsorption behaviour of CO on Co3O4 nanostructures
A DFT Study of Linear and Nonlinear Optical Properties of 2-Methyl-4-nitroaniline and 2-Amino-4-nitroaniline Crystals
A DFT investigation on interactions between asymmetric derivatives of cisplatin and nucleobase guanine
A DFT Study of the Photochemical Dimerization of Methyl 3-(2-Furyl)acrylate and Allyl Urocanate
A DFT Study on the Catalytic CO Oxidative Coupling to Dimethyl Oxalate on Al-Doped Core-Shell Pd Clusters
A DFT study of the catalytic pyrolysis of benzaldehyde on ZnO, gamma-Al2O3, and CaO models
A DFT study on the mechanism of Rh-catalyzed competitive 1,2-versus 1,3-acyloxy migration followed by [5+1] and [4+1] cycloadditions of 1,4-enynes with CO
A DFT study on surface-enhanced Raman spectroscopy of aromatic dithiol derivatives adsorbed on gold nanojunctions
A DFT study of uranyl hydroxyl complexes: structure and stability of trimers and tetramers
A DFT study of (WO3)(3) nanoclusters adsorption on defective MgO ultrathin films on Ag(001)
A DFT study on the catalytic ability of aluminum doped graphene for the initial steps of the conversion of methanol to gasoline
A DFT Study on CuH-Catalyzed Reductive Relay Hydroamination for Synthesis of Remote-Chiral Amine
A DFT INVESTIGATION OF THE ANTI- AND SYN-FUSED ISOMERS OF DIFUROPYRIDINES, DIFUROPYRAZINES, AND THEIR DITHIENO ANALOGUES
A DFT study on the speciation of aqueous gold and copper cyanide complexes
A DFT plus U study of the catalytic degradation of 1,2-dichloroethane over CeO2
A DFT plus U study of V, Cr and Mn doped CeO2(111)
A DFT approach to discriminate the antagonist and partial agonist activity of ligands binding to the NMDA receptor
A DFT study on reactivity, aromaticity and absorption spectra of perylo[1,12-b,c,d] thiophene tetraester doped with B, N, O, Se and BN
A DFT based method for calculating the surface energies of asymmetric MoP facets
A DFT investigation on group 8B transition metal-doped silicon carbide nanotubes for hydrogen storage application
A DFT study of H2CO and HCN adsorptions on 3d, 4d, and 5d transition metal-doped graphene nanosheets
A DFT study on the healing of N-vacancy defects in boron nitride nanosheets and nanotubes by a methylene molecule
A DFT study of the interaction between [Cd(H2O)(3)](2+) and monodentate O-, N-, and S-donor ligands: bond interaction analysis
A DFT study on SO3 capture and activation over Si- or Al-doped graphene
A DFT approach for methanol synthesis via hydrogenation of CO on gallia, ceria and ZnO surfaces