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کلمات کلیدی: Density Functional Theory


موارد یافت شده: 102

1 - Computational Modeling of Glutathione Peroxidase Mimic in Hydrogen Peroxide Reduction at Various Temperatures (چکیده)
2 - Solvent Effects on the Reduction of Hydrogen Peroxide in the presence of Glutathione Peroxidase Mimic, Molecular Approach (چکیده)
3 - Experimental and computational chemistry studies of two imidazole-based compounds as corrosion inhibitors for mild steel in HCl solution (چکیده)
4 - Quantum chemical study of the mechanism of the palladium-catalysed C−H acetoxylation of benzene (چکیده)
5 - A novel electrochemical imprinted sensor for ultrasensitive detection of the new psychoactive substance “Mephedrone” (چکیده)
6 - Adsorption of Bovine serum albumin at PVDF surface: A Molecular Dynamics Simulations (چکیده)
7 - DFT studies on the Structure and metal-ligand bond strength in bis (trifluoroacetylacetonato)copper (II (چکیده)
8 - High piezoelectricity in the buckled V-structure monolayers of group III-V: An Ab initio calculation (چکیده)
9 - Low-index surface investigation of KAlH4: Theoretical attempt to study the surface effect on the hydrogen storage properties (چکیده)
10 - Co-doped graphene sheets as a novel adsorbent for hydrogen storage: DFT and DFT-D3 correction dispersion study (چکیده)
11 - Interaction of nucleobases with silicene nanoribbon: A density functional approach (چکیده)
12 - AB-initio study of pressure-induced aluminum hydrides AAlH4 (A = Li, Na, K, Rb, Cs) (چکیده)
13 - Normal coordinate analysis of pyridine and its C2v 2H-isotopomers. A new approach (چکیده)
14 - How Doxorubicin Anticancer Drug Interacts with Folic Acid and APTES Functional Groups: A First Principle Study (چکیده)
15 - Theoretical Evaluation Of The Novel Frustrated Lewis Pairs Efficiency In Cis-Hydrogenation Reaction Of Dimethyl Acetylene (چکیده)
16 - Mechanisms for the effects of fluorine and a- diimine backbone structure on the catalyst behavior and catalyst deactivation in ethylene polymerization by Ni catalysts (چکیده)
17 - The investigation of the central metal effects on the porphyrin-based DSSCs performance; Molecular approach (چکیده)
18 - The molecular adsorption of carbon monoxide on cobalt surfaces: a DFT study (چکیده)
19 - Density Functional Studies on Crystal Structure of Potassium Alanates as a candidate for Hydrogen storage (چکیده)
20 - Effect of external electric field on the electronic structureand and optical properties of stanene (چکیده)
21 - Ab-initio Investigation of Spin-dependent Transport properties in Fe-doped Armchair Graphyne Nanoribbons (چکیده)
22 - Study of Transport Properties in Armchair Graphyne Nanoribbons: A Density Functional Approach (چکیده)
23 - A DFT study of solvent effects on the kinetics and mechanism of the [3,3] hetero-Cope rearrangement of 1-butene thiobenzoate (چکیده)
24 - Site specific interaction of aromatic amino acids with ZnO nanotubes: A density functional approach (چکیده)
25 - Density functional studies of structural and electronic properties of potassium alanate as a candidate for hydrogen storage (چکیده)
26 - Quantum Chemical Aspects Of The Solvent Effects On The Diels Alder Reaction Of 2, 3-Dimethyl-1, 3-butadiene And Diethyl azodicarboxylate (چکیده)
27 - A DFT Study On The Kinetics And Mechanism Of Cyclo-diglycine Thermal Decomposition Reaction In The Gas Phase (چکیده)
28 - Density functional efficiency in the calculations of vibrational frequencies and molecular structure of β- diketones (چکیده)
29 - Isomerism and Hydrogen Bonding in the Cis-enol Forms of 1-(n-pyridyl)butane-1,3-diones: A Theoretical Study (چکیده)
30 - Conformational analysis, structure, and normal coordinate analysis of vibrational spectra of hexafluoroacetone. A density functional theory study (چکیده)
31 - Intramolecular hydrogen bonding in 5-nitrosalicylaldehyde: IR spectrum and quantum chemical calculations (چکیده)
32 - Vibrational assignments and structure of bis(3-amino-1- phenyl-2- buten-1-onato)copper(II) complex (چکیده)
33 - Magnetized property effect of a non-aqueous solvent upon complex formation between kryptofix 22DD with lanthanum(III) cation: experimental aspects and molecular dynamics simulation (چکیده)
34 - A Theoretical Study on the Structure–Radical Scavenging Activity of Some Hydroxyphenols (چکیده)
35 - Normal coordinate analysis, hydrogen bonding, and conformation analysis of heptane-3,5-dione (چکیده)
36 - Vibrational spectra of a-bromo and a-chloro derivatives of tris(acetylacetonato)chromium(III (چکیده)
37 - Vibrational spectra of tris(acetylacetonato)chromium(III) (چکیده)
38 - Nature of substituent effects on intramolecular hydrogen bonding of 3-amino-1- phenyl-2-buten-1-one derivatives by density functional theory (DFT) calculations and NMR spectroscopy (چکیده)
39 - Theoretical and spectroscopic study on intramolecular hydrogen bonding of 4- amino-3-penten-2-one derivatives (چکیده)
40 - (2-Aminopyrimidine- κ N 1 )aqua(pyridine-2,6-dicarboxylato- κ 3 O 2 , N,O 6 )copper(II): X-ray and DFT calculated structure (چکیده)
41 - Tautomerism, conformational analysis, and spectroscopy studies of 3-bromo-pentane-2,4-dione (چکیده)
42 - Effect of Temperature on Young's Modulus of Graphene (چکیده)
43 - A combined quantum mechanics and molecular mechanics study on nitrogen oxide adsorption/ dissociation on a tungsten oxide surface (چکیده)
44 - Effect of external strain on electronic structure of stanene (چکیده)
45 - A Comparative Study of the Electronic and Magnetic Properties of Gd5Ge4 and Gd5Si4 Compounds (چکیده)
46 - A QM/MM study of NO oxidation on the nanocrystalline surface of tungsten oxide (چکیده)
47 - X-ray diffraction and vibrational spectroscopic study of transbis( acetylacetonato)-bis(4-methylpyridine)cobalt(III) (چکیده)
48 - Cyclic Nanostructures of Tungsten Oxide (WO3)n (n=2-6) As NOx Gas Sensor; A Theoretical Study (چکیده)
49 - Hydrogen adsorption on the α-graphyne using ab initio calculations (چکیده)
50 - Vibrational assignment and structure of trinuclear oxo-centered of basic formate iron(III) and chromium(III) complexes: A density functional theory study (چکیده)
51 - 1,3-Dipolar cycloaddition reactions between ethyl diazoacetate and substituted alkynes: A density functional theory study (چکیده)
52 - Intramolecular hydrogen bonding and vibrational assignment of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione (چکیده)
53 - Physical properties and electronic structure of LaNi5 compound before and after hydrogenation: An experimental and theoretical approach (چکیده)
54 - First-principles study of structural and electronic properties of different phases of GaAs (چکیده)
55 - Conformational analysis, tautomerization, IR, Raman, and NMR studies of benzyl acetoacetate (چکیده)
56 - Theoretical study, and infrared and Raman spectra of copper(II) chelated complex with dibenzoylmethane (چکیده)
57 - Vibrational assignment and structure of Vanadyl acetoacetonate (چکیده)
58 - Molecular Structure and Intramolecular hydrogen bonding of 4-phenyliamino-3-penten-2-one and its para substitutions (چکیده)
59 - Molecular structure and intramolecular hydrogen bonding of 1,1,1- trifluoro-5,5-dimethyl-2,4-hexanedione. A DFT study (Part I) (چکیده)
60 - Cis-enol conformers and intramolecular hydrogen bond strength of 2,6-Dimethyl-3,5-heptanedione (چکیده)
61 - Intramolecular hydrogen bonding and vibrational spectra of 2,2,6,6-tetramethyl-3,5-heptanedione (چکیده)
62 - Vibrational assignment and structure of trifluorobenzoylacetone: A density functional theoretical study (چکیده)
63 - اثر جذب هیدروژن بر روی ساختار بلوری و الکترونی هیدرید فلزی 5 LaNi (چکیده)
64 - DFT Study on the Interactions of NO-WO3 Nano-Clusters (چکیده)
65 - Conformation, molecular structure, and intramolecular hydrogen bonding of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione (چکیده)
66 - Vibrational assignment and structure of 3-amino-1-phenyl-2-buten-1-one (چکیده)
67 - Theoretical study of intramolecular hydrogen bonding in the halo derivatives of 1-amino-3-imino-prop-1-ene (چکیده)
68 - Conformational analysis and vibrational assignment of bis-gem-diol of hexafluoroacetylacetone (چکیده)
69 - Conformational analysis, intramolecular hydrogen bonding, and vibrational assignment of 4,4-dimethyl-1-phenylpentane-1,3-dione (چکیده)
70 - Theoretical and spectroscopic studies on molecular structure and hydrogen bonding of 1,2-bis (monochloroacetyl) cyclopentadiene (چکیده)
71 - Quantum Chemistry Aspects of the Solvent Effects on 3,4-Dimethyl-2,5-dihydrothiophen-1,1-dioxide Pyrolysis Reaction (چکیده)
72 - Structure, vibrational assignment, and NMR spectroscopy of 1,2-bis (dichloroacetyl) cyclopentadiene (چکیده)
73 - Spin Transport in Au/n-acene/Au Junction (چکیده)
74 - Density Functional Theory of Nitrogen-doped endohedral Fullerenes (چکیده)
75 - Conformational analysis, tautomerization, IR, Raman, and NMR studies of ethyl benzoylacetate (چکیده)
76 - The Influence of Hydrophobic Amino Acid Side Groups on the Acidity of the Aromatic Imidazole Ring of Histidine: A Theoretical Study (چکیده)
77 - Bulk and Surface Properties of Formate Esters by the Application of SAFT-VR and Molecular Dynamics Simulation (چکیده)
78 - Density functional efficiency in calculation of vibrational spectra of carbonyl compounds (چکیده)
79 - Conformations and Intramolecular hydrogen bonding in 3-Bromodibenzoylmethane (چکیده)
80 - First principle study of Lithium impurity effect on energy gap of trans-polyacetylene chain (چکیده)
81 - Synthesis, experimental and theoretical characterization of Cu(II) complex of 2-chloropyrimidine (چکیده)
82 - The effect of magnetic impurity on the electronical and optical properties of corundum (چکیده)
83 - The First Principle Studies Of Band Structure Calculations Of MgAl2O4 and 2H-SiC UsingPseudopotential Approaches (چکیده)
84 - First principles studies of band structure calculations of 6H-SiC and 4C-SiC using pseudopotential approches (چکیده)
85 - Structure and vibrational assignment of bis(4-amino-3-penten-2-onato)nickel(II). A density functional theoretical study (چکیده)
86 - اثر استخلاف گروه فنیل در موقعیت β بر قدرت پیوند هیدروژنی درون مولکولی β دی کتون ها به کمک نظریه تابعی چگال (DFT) (چکیده)
87 - Conformational stability, molecular structure, intramolecular hydrogen bonding, and vibrational spectra of 5,5-dimethylhexane-2,4-dione (چکیده)
88 - Molecular structure and vibrational assignments of bis(4-aminopent-3-en-2-onato)copper(II): A detailed density functional theoretical study (چکیده)
89 - A density functional theory investigation of the bromide oxidation mechanism by a vanadium bromoperoxidase model complex (چکیده)
90 - ELECTRONIC AND THERMOELECTRIC PROPERTIES OF PURE AND ALLOYS In2O3 TRANSPARENT CONDUCTORS (چکیده)
91 - Structure, intramolecular hydrogen bonding, and vibrational spectraof 2,2,6,6-tetramethyl-3,5-heptanedione (چکیده)
92 - Band structure of tetragonal BaTiO3 (چکیده)
93 - O-H Bond Cleavage Step of the Wacker Process: A DFT Study (چکیده)
94 - Nanoscale ab-initio calculations of optical and electronic properties of LaCrO3 in cubic and rhombohedral phases (چکیده)
95 - Theoretical Studies of the Effect of Ti, Zr and Hf Substitutions on the Electronic Properties of Alpha-Alumina (چکیده)
96 - Conformational analysis, tautomerization, IR, Raman, and NMR studies of 3-phenylazo-2,4-pentanedione (چکیده)
97 - Vibrational Assignment of Trifluorobenzoylacetone (چکیده)
98 - Structure and vibrational assignment of the enol form 1-chloro-1,1-difluoro-pentane-2,4-dione (چکیده)
99 - Vibrational Assignment and Structure of Benzoylacetone: A Density Functional Theoretical Study (چکیده)
100 - Structure and vibrational assignment of the enol form of 1,1,1-trifluoro-2,4-pentanedione (چکیده)
101 - Molecular structure and vibrational assignment of dimethyl oxaloacetate (چکیده)
102 - structure and vibrational spectra of the enol form of hexafluoro- acetylacetone. a density functiona (چکیده)