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A DFT study of phenol adsorption on a low doping Mn-Ce composite oxide model
A DFT and ab initio study of conjugated and semi-conjugated mesoionic rings and their covalent isomers
A DFT study of the role of the Mg complex formation on the mechanism of the 1,3-dipolar cycloadditions of benzonitrile oxides with acryloylpyrazolidinone
A DFT Study of the Effect of the Ligands in the Reductive Elimination from Palladium Bis(allyl) Complexes
A DFT investigation of methanolysis and hydrolysis of triacetin
A DFO technique to calibrate queueing models
A DFT study of the effect of K and SiO2 on syngas conversion to methane and methanol over an Mo6P3 cluster
A DFT study on the catalytic mechanism of UDP-glucose dehydrogenase
A DFT study on the self-coupling reactions of the three isomeric semiquinone radicals
A DFT study of halogen atoms adsorbed on graphene layers
A DFT-based exploration augmented by X-ray and NMR of the stereoselectivity in the 1,3-dipolar cycloaddition of 1-pyrroline-1-oxide to methyl cinnamate and benzylidene acetophenone
A DFT-Based Theoretical Study on the Photophysics of 4-Hydroxyacridine: Single-Water-Mediated Excited State Proton Transfer
A DFT STUDY OF THE RELATIONSHIPS BETWEEN ELECTRONIC STRUCTURE AND PERIPHERAL BENZODIAZEPINE RECEPTOR AFFINITY IN A GROUP OF N,N-DIALKYL-2-PHENYLINDOL-3-YLGLYOXYLAMIDES
A DFT study on a calix[5]crown-based heteroditopic receptor
A DFT study of the Karplus-type dependence of vicinal (3)J(Sn-C-X-C), X=N,O,S, in organotin(IV) compounds: application to conformationally flexible systems
A DFT investigation of structure and spectroscopic properties of haplophytine and its half-molecules
A DFT study on poly(lactic acid) polymorphs
A DFT Study of Hydrogen Dissociation on CO- and C-Precovered Fe(100) Surfaces
A DFT study on the origin of the fluorine gauche effect in substituted fluoroethanes
A DFT Investigation of Dissociation of Nitrous Acid, Transformation of Its Monomeric Isomers, Their Dimeric Isomers, and Dimerization
A DFT and TD-DF1 study on intermolecular charge transfer complexes of pyrene with phenothiazine and promazine
A DFT study of VO43- polyanion substitution into the Li-ion battery cathode material Li2FeSiO4
A DFT Study on Nitro Derivatives of Pyridine
A DFT Study on Benzotrifuroxan and its Isomers
A DFT Study on Push-Pull (Amino-Nitro) Fulminenes and Hexahelicenes
A DFT study of the possible role of vinylidene and carbene intermediates in the mechanism of the enzyme acetylene hydratase
A DFT and ab Initio Benchmarking Study of Metal-Alkane Interactions and the Activation of Carbon-Hydrogen Bonds
A DFT plus DMFT approach for nanosystems
A DFT Analysis of Thermal Decomposition Reactions Important to Natural Products
A DFT Study of 1,4-Biradical Intermediates Involved in Stereoselective Paterno-Buchi Reactions
A DFT study of PtAu bimetallic clusters adsorbed on MgO/Ag(100) ultrathin films
A DFT Study of Site-Selectivity in Oxidative Addition Reactions with Pd-0 Complexes: The Effect of an Azine Nitrogen and the Use of Different Types of Halogen Atoms in the Substrate
A DFT Study of the Complexation Behavior of Hemispherands Toward Alkali Metal Cations
A DFT Study on the Magnetostructural Property of Ferromagnetic Heteroverdazyl Diradicals with Phenylene Coupler
A DFT periodic study on the interaction between O-2 and cation exchanged chabazite MCHA (M = H+, Na+ or Cu+): effects in the triplet-singlet energy gap
A DFT-Based Aspherical Ion Model for Sodium Aluminosilicate Glasses and Melts
A DFT approach for simple and solvent assisted-proton movement: Biurea as a case of study
A DFT study of molecular adsorption on Au-Rh nanoalloys
A DFT Mechanistic Study on Ethylene Tri- and Tetramerization with Cr/PNP Catalysts: Single versus Double Insertion Pathways
A DFT Study of CO2 Hydrogenation on Faujasite-Supported Ir-4 Clusters: on the Role of Water for Selectivity Control
A DFT plus U study of the Mars Van Krevelen mechanism of CO oxidation on Au/TiO2 catalysts
A DFT study on tautomerism of selenorhodanine and its substituted derivatives
A DFT Structural Investigation of New Bimetallic PtSnx Surface Alloys Formed on the Pt(110) Surface and Their Interaction with Carbon Monoxide
A DFT study of solvent effects on the kinetics and mechanism of the [3,3] hetero-Cope rearrangement of 1-butene thiobenzoate
A DFT study on the kinetics and mechanism of cyclodiglycine thermal decomposition in the gas phase
A DFT study of thermal effects on the elastic properties of ZrO2 nanosheet
A DFT based investigation of NO oxidation by (CrO3)(3) cluster
A DFT study of adsorption of glycine onto the surface of BC2N nanotube
A DFT study of mechanical properties, thermal conductivity and electronic structures of Th-doped Gd2Zr2O7
A DFT study of atomic structure and adhesion at the Fe(BCC)/Fe3O4 interfaces
A DFT AND MP2 STUDY OF TRENDS IN PARA-SUBSTITUTED ARYLDIAZENIUM-DIOLATE (CUPFERRON) DERIVATIVES
A DFT-D study on the stability and intramolecular interactions of the energetic salts of 3,6-dihydrazido-1,2,4,5-tetrazine
A DFT study on NEA GaN photocathode with an ultrathin n-type Si-doped GaN cap layer
A DFT study on the elastic and plastic properties of MoS2 nanosheet subjected to external electric field
A DFT study of the dissociation, ionization, and UV/Visible spectra of methyl hypobromite
A DFT study of the effect of NNN Al atom on strength of Bronsted acid sites of HY zeolite
A DFT study of 2-aminopurine-containing dinucleotides: prediction of stacked conformations with B-DNA structure
A DFT-chemotopological study on the 3D transition metal oxides and dioxygen complexes
A DFT study of Ni clusters deposition on titania and zirconia (101) surfaces
A DFT study of the acid-base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules
A DFT study to unravel the ligand exchange kinetics and thermodynamics of Os-VIII oxo/hydroxido/aqua complexes in aqueous matrices
A DFT plus U study on the contribution of 4f electrons to oxygen vacancy formation and migration in Ln-doped CeO2
A DFT study of the adsorption of O-2 and H2O on Al(111) surfaces
A DFT Study Toward the Reaction Mechanisms of TNT With Hydroxyl Radicals for Advanced Oxidation Processes
A DFT study of planar vs. corrugated graphene-like carbon nitride (g-C3N4) and its role in the catalytic performance of CO2 conversion
A DFT-based toxicity QSAR study of aromatic hydrocarbons to Vibrio fischeri: Consideration of aqueous freely dissolved concentration
A DFT study of pressure-induced phase transitions, structural and electronic properties of Cu2ZnSnS4
A DFT Insight into Hashmi Phenol Synthesis Catalyzed by M-6@Au-32 (M = Ag, Cu, Pd, Pt, Ru, Rh) Core-Shell Nanoclusters
A DFT study of five-membered nitrogen-containing fused heterocycles for insensitive highly energetic materials
A DFT study on NHC-catalyzed intramolecular aldehyde-ketone crossed-benzoin reaction: mechanism, regioselectivity, stereoselectivity, and role of NHC
A DFT and multi-configurational perturbation theory study on O-2 binding to a model heme compound via the spin-change barrier
A DFT Study on the Reaction Mechanism of the Pd(II)-catalyzed Cycloisomerization of 4-Aza-1-cyclopropyl-1,6-enyne: A Solvent Effect
A DFT study of the mechanism of NHC catalysed annulation reactions involving alpha,beta-unsaturated acyl azoliums and beta-naphthol
A DFT study on the reaction mechanisms of phosphonation of heteroaryl N-oxides with H-phosphonates
A DFT kinetic study on 1,3-dipolar cycloaddition reactions in solution
A DFT study on the structure-property relationship of amino-, nitro- and nitrosotetrazoles, and their N-oxides: new high energy density molecules
A DFT study of the reactions of O-3 with Hg degrees or Br-
A DFT Study: Why Do [Ni((P2N2R')-N-R)(2)](2+) Complexes Facilitate the Electrocatalytic Oxidation of Formate?
A DFT study of the origin of the HDS/HydO selectivity on Co(Ni)MoS active phases
A DFT Study of CoMoS and NiMoS Catalysts: from Nano-Crystallite Morphology to Selective Hydrodesulfurization
A DFT study of a new class of gold nanocluster-photochrome multi-functional switches
A DFT Study on the Stability and Aromaticity of Heterobenzenes Containing Group 15 Elements
A DFT comparison of the neutral and cationic Heck pathways