Home
|
Learning Center
|
中文版
Publications
站内成果搜索:
搜索
A DF-vdW study of the CH4 adsorption on different Ni surfaces
A DFT study on the effect of functional groups on the formation kinetics of 1,2,3-triazolo-1,4-benzoxazine via intramolecular 1,3-dipolar cycloaddition
A DFT, AIM and NBO study of adsorption and chemical sensing of iodine by S-doped fullerenes
A DFT study on the functionalization of a BN nanosheet with PC-X, (PC = phenyl carbamate, X = OCH3, CH3, NH2, NO2 and CN)
A DFT study of 1,3-dipolar cycloaddition reaction of benzonitrile oxide and N-aryl-2,4,6-heptatrien-1-imine
A DFT study on kinetics of the gas phase reactions of CH3CH2OCF3 with OH radicals and Cl atoms
A DFT based prediction of gold fullerene Au92Si12 with the aid of silicon
A DFT study of H-2 adsorption on functionalized carbon nanotubes
A DFT study of the applicability of the charge balance model in two-metal enzymes: The case of cAMP-dependent protein kinase (vol 571, pg 66, 2013)
A DFT study on the standard electrode potentials of 2-substituted imidazoles
A DFT Study on the Structures and Energies of Isomers of 4-Amino-1,3-dinitro-1,2,4-triazol-5-one-2-oxide: New High Energy Density Compounds
A DFT study of tautomers of 3-amino-1-nitroso-4-nitrotriazol-5-one-2-oxide
A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane
A DFT study on the sensing behavior of a BC2N nanotube toward formaldehyde
A DFT study on the 1,3-dipolar cycloaddition of benzonitrile oxide and N-ethylmaleimide
A DFT study of the Al2Cl6-catalyzed Friedel-Crafts acylation of phenyl aromatic compounds
A DFT study of cyclopropane adsorption on Pt(111). Electronic structure and bonding
A DFT study on structure, stabilities and electronic properties of double magnesium doped gold clusters
A DFT study of the hematite surface state in the presence of H-2, H2O and O-2
A DFT/TDDFT modelling of bithiophene azo chromophores for optoelectronic applications
A DFT Study of Linear Gold-Thiolate Superclusters Absorbing in the Therapeutic NIR Window
A DFT study of isomeric conjugated, cross-conjugated and semi-conjugated six-membered heterocyclic mesomeric betaines
A DFT plus U study of structure and reducibility of CenO2n-x (n <= 4, 0 <= x <= n) nanoclusters
A DFT study of oxygen reduction reaction mechanism over O-doped graphene-supported Pt-4, Pt3Fe and Pt3V alloy catalysts
A DFT study of CO2 electrochemical reduction on Pb(211) and Sn(112)
A DFT-based QSARs study of protoporphyrinogen oxidase inhibitors: phenyl triazolinones
A DFT study on Diels-Alder cycloadditions of trans-1,3-butadiene to C-60 and C-70
A DFT Study of the Extractive Desulfurization Mechanism by [BMIM](+)[AlCl4](-) Ionic Liquid
A DFT study on the heredity-induced coalescence of icosahedral basic clusters in the rapid solidification
A DFT study on the competing mechanisms of PPh3-catalyzed [3+3] and [3+2] annulations between 5-acetoxypenta-2,3-dienoate and 1C,3O-bisnucleophiles
A DFT study of electronic and magnetic properties of titanium decorating point-defective graphene
A DFT investigation of potential energy surface and vibrational properties of hydrogen adsorbed on the Rh(111) surface
A DFT plus U study of Pu immobilization in Gd2Zr2O7
A DFT study of the formation of xanthydrol motifs during electrophilic poly(aryl ether ketone) synthesis
A DFT study on PBu3-catalyzed intramolecular cyclizations of N-allylic substituted alpha-amino nitriles for the formation of functionalized pyrrolidines: mechanisms, selectivities, and the role of catalysts
A DFT study on the mechanism of reaction between 2, 4-diisocyanatotolune and cellulose
A DFT Study of CO and NO Adsorptions on AlN-, AlP-, and ZnO-doped Graphene Nanosheets
A DFT study on the mechanism and kinetics of reactions of pterostilbene with hydroxyl and hydroperoxyl radicals
A DFT study of the structural, electronic and optical properties of transition metal doped fluorite oxides: Ce0.75M0.25O2 (M=Fe, Co, Ni)
A DFT Study on the Conversion of Aryl Iodides to Alkyl Iodides: Reductive Elimination of R-I from Alkylpalladium Iodide Complexes with Accessible -Hydrogens
A DFT study of Hg-0 adsorption on Co3O4 (110) surface
A DFT study of infrared spectra and Monte Carlo predictions of the solvation shell of Praziquantel and beta-cyclodextrin inclusion complex in liquid water
A DFT investigation on the structural and antioxidant properties of new isolated interglycosidic O-(1 -> 3) linkage flavonols
A DFT Insight on LnPu+ (L = C4H4, C5H5, C6H6; n=1-3) Complexes: Nature of Interactions and Electronic Spectroscopy
A DFT-Elucidated Comparison of the Solution-Phase and SAM Electrochemical Properties of Short-Chain Mercaptoalkylferrocenes: Synthetic and Spectroscopic Aspects, and the Structure of Fc-CH2CH2-S-S-CH2CH2-Fc
A DFT and TDDFT investigation of interactions between pyrene and amino acids with cyclic side chains
A DFT Study of the Strain Effect on the Optical Properties of Linear and Dimerized Titanium Nanochains
A DFT study of hydrogen storage in Zr(Cr0.5Ni0.5)(2) Laves phase
A DFT study on the formaldehyde (H2CO and (H2CO)(2)) monitoring using pristine B12N12 nanocluster
A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-Cu-CUS
A DFT Study of Inter- and Intramolecular Aryne Ene Reactions
A DFT study of the ionic [2+2] cycloaddition reactions of keteniminium cations with terminal acetylenes
A DFT study of the role of the Lewis acid catalysts in the [3+2] cycloaddition reaction of the electrophilic nitrone isomer of methyl glyoxylate oxime with nucleophilic cyclopentene
A DFT study of the mechanism of Bronsted acid catalysed Povarov reactions
A DFT study of atomic geometry and electronic structures for oxidized Al0.25Ga0.75N (001) (2 x 2) reconstruction surfaces
A DFT Study of CO Oxidation at the Pd-CeO2(110) Interface
A DFT Study on the Mechanism of Nitrogen-directed Intramolecular Aromatic Borylation: C-H Bond Activation or Friedel-Crafts Reaction?
A DFT Study of Tungsten-Methylidene Formation on a W/ZSM-5 Zeolite: The Metathesis Active Site
A DFT study on the effect of surface termination in CdTe (111)/alpha-Al2O3 (0001) heteroepitaxy
A DFT Study of Hydride Transfers to the Carbonyl Oxygen of DDQ
A DFT study on direct hydrogenation of amide catalyzed by a PNN Ru(II) pincer complex
A DFT study of the unusual substrate-assisted mechanism of Serratia marcescens chitinase B reveals the role of solvent and mutational effect on catalysis
A DFT-D study of the interaction of methane, carbon monoxide, and nitrogen with cation-exchanged SAPO-34
A DFT/TDDFT mission to probe push-pull vinyl coupled thiophene oligomers for optoelectronic applications
A DFT and TDDFT investigation of interactions between 1-hydroxypyrene and aromatic amino acids
A DFT plus nonhomogeneous DMFT approach for finite systems
A DFT study of the chemical and optical properties of 7-atom Ag-X [X = Li, Na] nanoalloys for potential applications in opto-electronics and catalysis
A DFT study of the carboxymethyl-phosphatidylethanolamine formation from glyoxal and phosphatidylethanolamine surface. Comparison with the formation of N(epsilon)-(carboxymethyl) lysine from glyoxal and L-lysine
A DFT perspective of potassium promotion of chi-Fe5C2(100)
A DFT study on an alkali atom doped decahedral silver nanocluster for potential application in opto-electronics and catalysis
A DFT study of elastic and structural properties of (3,3) boron nitride nanotube under external electric field
A DFT investigation of structure, spectroscopic properties and tautomerism of the anticonvulsant drug Lyrica
A DFT comparative study of single and double SO2 adsorption on Pt-doped and Au-doped single-walled carbon nanotube
A DFT Study on (001) Thin Slabs of SrTiO3 and BaTiO3
A DFT study of inter- and intramolecular proton transfer in 2-selenobarbituric acid tautomers
A DFT investigation of some (formally) redox isomerization reactions of bis(pentalenyl)iron and bis(azulenyl)iron
A DFT Study of the Reactivity of Anatase TiO2 and Tetragonal ZrO2 Stepped Surfaces Compared to the Regular (101) Terraces
A DFT study of temperature dependent dissociation mechanism of HF in HF(H2O)(7) cluster
A DFT-D study on the interaction between lactic acid and single-wall carbon nanotubes
A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes
A DFT study of formaldehyde adsorption on functionalized graphene nanoribbons
A DFT study on the difference of C-H bond activation by Pd(II) and Pd(IV) complex
A DFT approach to the charge transport related properties in columnar stacked pi-conjugated N-heterocycle cores including electron donor and acceptor units