The density functional theory trang 1 tải miễn phí từ TAILIEUCHUNG

"The density functional theory" trang 1 - tải miễn phí từ Tailieuchung

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 49 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 50 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

10 101 1

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 56 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 61 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 80 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 50 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 65 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 46 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 49 1

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 26 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 46 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 46 1

Structures, stabilities and infrared spectra of AgnCr clusters (n=2-12) by density functional theory calculation

Structures, stabilities and infrared spectra of AgnCr clusters (n=2-12) by density functional theory calculation

6 7 1

Theoretical investigations on the molecular structure, vibrational spectroscopy, AIM, NBO, MEP, and HOMO-LUMO analysis of benzoic acid monomer and dimer based on density functional theory

Theoretical investigations on the molecular structure, vibrational spectroscopy, AIM, NBO, MEP, and HOMO-LUMO analysis of benzoic acid monomer and dimer based on density functional theory

12 22 1

Adsorption of light gases in covalent organic frameworks: comparison of classical density functional theory and grand canonical Monte Carlo simulations

Adsorption of light gases in covalent organic frameworks: comparison of classical density functional theory and grand canonical Monte Carlo simulations

8 1 1

Study of structural and electronic properties of graphene and some graphene derivatives based on orthorhombic unit cell by density functional theory

Study of structural and electronic properties of graphene and some graphene derivatives based on orthorhombic unit cell by density functional theory

9 2 1

Analysis of 12C+12C scattering using different nuclear density distributions

Analysis of 12C+12C scattering using different nuclear density distributions

6 67 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

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 29 1

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