"DFT density functional theory" trang 1 - tải miễn phí từ tailieunhanh
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    61    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    39    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    47    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    39    3
A theoretical investigation of the flurbiprofen methyl ester isomerization as the main step in the photopreparation of anti-inflammatory medicine (S)-flurbiprofen: A DFT study

A theoretical investigation of the flurbiprofen methyl ester isomerization as the main step in the photopreparation of anti-inflammatory medicine (S)-flurbiprofen: A DFT study
10    78    0
A theoretical investigation on the activation of small molecules by a disilenide: A DFT prediction

A theoretical investigation on the activation of small molecules by a disilenide: A DFT prediction
113    32    1
Molecular structure and ammonia gas adsorption capacity of a Cu (II)-1,10-phenanthroline complex intercalated in montmorillonite by DFT simulations

Molecular structure and ammonia gas adsorption capacity of a Cu (II)-1,10-phenanthroline complex intercalated in montmorillonite by DFT simulations
12    14    1
A TD-DFT/DFT study on the ESIPT and photophysical properties of symmetrical 2-hydroxybenzilidene1,3-diamines derivatives

A TD-DFT/DFT study on the ESIPT and photophysical properties of symmetrical 2-hydroxybenzilidene1,3-diamines derivatives
9    9    1
DFT studies of the copper active site in AA13 polysaccharide monooxygenases

DFT studies of the copper active site in AA13 polysaccharide monooxygenases
4    15    1
Antioxidant properties of folic acid: A DFT study

Antioxidant properties of folic acid: A DFT study
7    75    0
Antioxidant properties of folic acid: A DFT study

Antioxidant properties of folic acid: A DFT study
7    65    0
Effect of backbone conformation and its defects on electronic properties and assessment of the stabilizing role of π–π interactions in aryl substituted polysilylenes studied by DFT on deca[methyl(phenyl)silylene]s

Effect of backbone conformation and its defects on electronic properties and assessment of the stabilizing role of π–π interactions in aryl substituted polysilylenes studied by DFT on deca[methyl(phenyl)silylene]s
14    73    1
Palladium(0) catalyzed Suzuki cross-coupling reaction of 2,5-dibromo-3-methylthiophene: Selectivity, characterization, DFT studies and their biological evaluations

Palladium(0) catalyzed Suzuki cross-coupling reaction of 2,5-dibromo-3-methylthiophene: Selectivity, characterization, DFT studies and their biological evaluations
12    76    0
Facile synthesis of N- (4-bromophenyl)-1- (3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: Their characterization and DFT studies

Facile synthesis of N- (4-bromophenyl)-1- (3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: Their characterization and DFT studies
9    85    0
Absorption of isopropanol on surface of defect silicene

Absorption of isopropanol on surface of defect silicene
8    46    1
The prediction of pKa values for phenolic compounds by the DFT theory

The prediction of pKa values for phenolic compounds by the DFT theory
8    32    1
Germanene as potential material for sensor of toxic gases CO2, SO2, and CH4: A DFT study

Germanene as potential material for sensor of toxic gases CO2, SO2, and CH4: A DFT study
12    13    1
Zinc-doped silicene nanoribbons under the influence of constant electric field: A DFT study

Zinc-doped silicene nanoribbons under the influence of constant electric field: A DFT study
8    16    1
Feature-rich electronic properties of germanene nanoribbons under fluorine doping effect: A DFT study

Feature-rich electronic properties of germanene nanoribbons under fluorine doping effect: A DFT study
13    17    1
DFT calculations on three 2,3-dihydrobenzofuran linked chalcones: Structural, HOMO-LUMO and spectroscopic (UV-Vis and IR) interpretation

DFT calculations on three 2,3-dihydrobenzofuran linked chalcones: Structural, HOMO-LUMO and spectroscopic (UV-Vis and IR) interpretation
11    7    1