"DFT studies" trang 1 - tải miễn phí từ tailieunhanh
Synthesis, spectral characterization, DFT studies, and computational screening of 4-amino-3-mercapto-5-methyl-1,2,4-triazole and its cadmium(II) mixed ligands complexes as potential antimalaria drug

Synthesis, spectral characterization, DFT studies, and computational screening of 4-amino-3-mercapto-5-methyl-1,2,4-triazole and its cadmium(II) mixed ligands complexes as potential antimalaria drug
17    11    1
Effect of molybdenum and tungsten on the reduction of nitrate in nitrate reductase, a DFT study

Effect of molybdenum and tungsten on the reduction of nitrate in nitrate reductase, a DFT study
12    78    0
A flame retardant-hardener for epoxy resins: Synthesis, structural, and DFT studies of the [Cu(H2NC2H4NH2)2(H2O)Cl]Cl complex

A flame retardant-hardener for epoxy resins: Synthesis, structural, and DFT studies of the [Cu(H2NC2H4NH2)2(H2O)Cl]Cl complex
13    62    3
Studies on the antioxidant activity of apigenin, luteolin and nevadensin using DFT

Studies on the antioxidant activity of apigenin, luteolin and nevadensin using DFT
11    51    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    61    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
Synthesis, spectroscopic, dielectric, molecular docking and DFT studies of (3E)-3-(4-methylbenzylidene)-3,4-dihydro2H-chromen-2-one: An anticancer agent

Synthesis, spectroscopic, dielectric, molecular docking and DFT studies of (3E)-3-(4-methylbenzylidene)-3,4-dihydro2H-chromen-2-one: An anticancer agent
19    79    0
Synthesis, crystal structure, DFT studies and biological activity of (Z)-3- (3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3- yl)-3-hydroxyprop-2-en-1-one

Synthesis, crystal structure, DFT studies and biological activity of (Z)-3- (3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3- yl)-3-hydroxyprop-2-en-1-one
11    89    0
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
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
Experimental and theoretical studies of carbazole-based Schiff base as a fluorescent Fe3+ probe

Experimental and theoretical studies of carbazole-based Schiff base as a fluorescent Fe3+ probe
18    63    1
Synthesis, computational drug likeness, DFT studies and in vitro biological activity evaluation of some heteronuclear complexes of functionalized (E)-2-(butan-2-ylidene) hydrazinecarbothioamide ligand

Synthesis, computational drug likeness, DFT studies and in vitro biological activity evaluation of some heteronuclear complexes of functionalized (E)-2-(butan-2-ylidene) hydrazinecarbothioamide ligand
18    10    1
Hydrazineylidene-3-oxopropanal derivatives as antiviral agents for treatment of HBV and HCV: Experimental, DFT, and molecular docking studies

Hydrazineylidene-3-oxopropanal derivatives as antiviral agents for treatment of HBV and HCV: Experimental, DFT, and molecular docking studies
17    8    1
Fluorescent sensing platform for low-cost detection of Cu2+ by coumarin derivative: DFT calculation and practical application in herbal and black tea samples

Fluorescent sensing platform for low-cost detection of Cu2+ by coumarin derivative: DFT calculation and practical application in herbal and black tea samples
25    30    1