"The density functional theory" trang 1 - tải miễn phí từ tailieuXANH
Bond dissociation enthalpies in benzene derivatives and effect of substituents: an overview of density functional theory (B3LYP) based computational approach

Bond dissociation enthalpies in benzene derivatives and effect of substituents: an overview of density functional theory (B3LYP) based computational approach
13    41    0
Density functional theory study of hydrogen electroadsorption on the pt(110) surfaces

Density functional theory study of hydrogen electroadsorption on the pt(110) surfaces
7    105    0
Analysis of 12C+12C scattering using different nuclear density distributions

Analysis of 12C+12C scattering using different nuclear density distributions
6    259    0
Density functional based tight binding study on wurzite ZnS nanowires

Density functional based tight binding study on wurzite ZnS nanowires
10    76    0
CO adsorption of CO, H2O and mechanism of water gas shift reaction on ZnO 1010 catalyst surface: A density functional theory study

CO adsorption of CO, H2O and mechanism of water gas shift reaction on ZnO 1010 catalyst surface: A density functional theory study
10    137    0
A density functional theory study of antioxidant activity of isothiocyanates in broccoli sprouts (Brassica oleracea L.)

A density functional theory study of antioxidant activity of isothiocyanates in broccoli sprouts (Brassica oleracea L.)
7    43    0
A fluorescent chemodosimeter based on rhodamine derivative for detection of Hg(II) ions studied by using the density functional theory

A fluorescent chemodosimeter based on rhodamine derivative for detection of Hg(II) ions studied by using the density functional theory
9    65    0
Hydrogen's influence on reduced activation ferritic/martensitic steels' elastic properties: density functional theory combined with experiment

Hydrogen's influence on reduced activation ferritic/martensitic steels' elastic properties: density functional theory combined with experiment
4    54    0
Interaction of NpOþ 2 with Cle in NaeCaeCl-type solutions at ionic strength of 6M: Effect of presence of Ca ion on interaction

Interaction of NpOþ 2 with Cle in NaeCaeCl-type solutions at ionic strength of 6M: Effect of presence of Ca ion on interaction
5    59    0
Mechanism and rate constant of proline-catalysed asymmetric aldol reaction of acetone and p-nitrobenzaldehyde in solution medium: Density-functional theory computation

Mechanism and rate constant of proline-catalysed asymmetric aldol reaction of acetone and p-nitrobenzaldehyde in solution medium: Density-functional theory computation
9    63    0
Vibrational study of the hydrogen adsorption on the missing row platinum (110) surface

Vibrational study of the hydrogen adsorption on the missing row platinum (110) surface
8    52    0
A comprehensive understanding of the chemical vapour deposition of cadmium chalcogenides using Cd[(C6H5)2PSSe]2 single-source precursor: A density functional theory approach

A comprehensive understanding of the chemical vapour deposition of cadmium chalcogenides using Cd[(C6H5)2PSSe]2 single-source precursor: A density functional theory approach
14    55    0
Theoretical study of the adsorption of n-C4H10 on V2O5/SBA-15 by density functional theory

Theoretical study of the adsorption of n-C4H10 on V2O5/SBA-15 by density functional theory
7    70    1
SinV2(N = 1 - 8) clusters: A dft investigation on their dissociation behaviors

SinV2(N = 1 - 8) clusters: A dft investigation on their dissociation behaviors
8    49    0
A study of the (ZrO2)n (n = 1/11) clusters by density functional theory

A study of the (ZrO2)n (n = 1/11) clusters by density functional theory
8    67    0
Summary of Chemical PhD Thesis: Research the hydrogenation of CO by bimetallic catalyst Ni-Cu, Co-Cu dispersed on carriers of activated carbon, MgO, Al2O3 according to density functional theory method

Summary of Chemical PhD Thesis: Research the hydrogenation of CO by bimetallic catalyst Ni-Cu, Co-Cu dispersed on carriers of activated carbon, MgO, Al2O3 according to density functional theory method
27    85    1
Experimental and computational studies on the absorption properties of novel formazan derivatives

Experimental and computational studies on the absorption properties of novel formazan derivatives
31    111    1
Experimental and theoretical studies on cis-dioxomolybdenum(VI) complexes of ONN-donor thiosemicarbazone

Experimental and theoretical studies on cis-dioxomolybdenum(VI) complexes of ONN-donor thiosemicarbazone
45    271    1
DFT (density functional theory) studies on cycloisomerization of 15–membered triazatriacetylenic macrocycle

DFT (density functional theory) studies on cycloisomerization of 15–membered triazatriacetylenic macrocycle
16    138    1
Comparative density functional study of antioxidative activity of the hydroxybenzoic acids and their anions

Comparative density functional study of antioxidative activity of the hydroxybenzoic acids and their anions
11    172    2
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