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کلمات کلیدی: dft
موارد یافت شده: 153
1 - Synthesis, molecular structure, spectroscopic investigations and computational studies of (E)-1-(4-(4-(diethylamino)-2- hydroxybenzylideneamino)phenyl)ethanone (چکیده)2 - بررسی برخی از روشهای دستیابی به توزیع اندازه حفرات جامدات متخلخل وتعیین روش مناسب برای چهار جاذب پرکاربرد صنعتی (چکیده)
3 - Spin-dependent transport properties of an armchair boron-phosphide nanoribbon embedded between two graphene nanoribbon electrodes (چکیده)
4 - Synthesis, characterization, X-ray structure and DFT calculation of two Mo(VI) and Ni(II) Schiff-base complexes (چکیده)
5 - Theoretical studies on the deacylation step of acylated Candida Antarctica lipase B; Structural and reaction pathway analysis (چکیده)
6 - Rationalization of noncovalent interactions within six new MII/8-aminoquinoline supramolecular complexes (MII = Mn, Cu, and Cd): A combined experimental and theoretical DFT study (چکیده)
7 - A new solvated complex of the uranyl ion (UO22+) with 8-hydroxyquinoline (چکیده)
8 - Adsorption of CCl4 on Armchair Single-Walled Carbon Nanotubes and Graphene Sheet (چکیده)
9 - Conformation, molecular structure, and vibrational assignment of bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II) (چکیده)
10 - Hydrogen bond strength and vibrational assignment of the enol form of 3-(ortho-methoxyphenylthio) and 3-(para-methoxyphenylthio) pentane-2,4-dione (چکیده)
11 - Kinetics and Mechanism of Diallyl Sulfoxide Pyrolysis; A Combined Theoretical and Experimental Study in Gas Phase (چکیده)
12 - N-bromosuccinimide (NBS)-promoted, threecomponent synthesis of a,b-unsaturated isoxazol-5(4H)- ones, and spectroscopic investigation and computational study of 3-methyl-4-(thiophen-2-ylmethylene)isoxazol- 5(4H)-one (چکیده)
13 - A DFT Study on the Decomposition Mechanism of [HMIM]Cl Ionic Liquid (چکیده)
14 - A Theoretical Study on the Structure–Radical Scavenging Activity of 2-Amino Phenol and 3-Amino Phenol (چکیده)
15 - Computational Study on the Mechanism of N-Ethylcarbazole Hydrogenation (چکیده)
16 - Theoretical Study of the Solvent Effect on the Rate of the Keto-Enol Tautomerization (چکیده)
17 - A Theoretical Study on the Solvent Effects and Activation Energy for the Encapsulation of H2O2 in beta-Cyclodextrin (چکیده)
18 - Synthesis, structure and DFT study of a chelidamic acid based Cu coordination polymer: On the importance of p–p interactions and hexameric water clusters (چکیده)
19 - Structure and vibrational analysis of methyl 3-amino-2-butenoate (چکیده)
20 - Tautomerism in pyridazin-3(2H)-one: A theoretical study usingimplicit/explicit solvation models (چکیده)
21 - Investigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: A DFT study (چکیده)
22 - Molecular structure and intramolecular hydrogen bonding in 2-hydroxybenzophenones: A theoretical study (چکیده)
23 - Theoretical investigation of the chemoselectivity and synchronously pyrazole ring formation mechanism from ethoxymethylenemalononitrile and hydrazine hydrate in the gas and solvent phases: DFT, meta-GGA studies and NBO analysis (چکیده)
24 - A facile access to highly functionalized triphenylphosphoranylidene succinimides through a three-component reaction and DFT investigation on the reaction mechanism (چکیده)
25 - Vibrational assignment of calcium acetylacetonate (چکیده)
26 - Square planar nickel(II) complexes derived from 5-bromo-2-hydroxybenzaldehyde S-ethylisothiosemicarbazone: Preparation, characterization and structural studies (چکیده)
27 - Synthesis, structure, solution and DFT studies of a pyrazine-bridged binuclear Cu(II) complex: On the importance of noncovalent interactions in the formation of crystalline network (چکیده)
28 - Very strong intramolecular hydrogen bonding of 1,2-dithenoylcyclopentadiene; DFT and spectroscopic studies (چکیده)
29 - A DFT study of associative and dissociative chemical adsorption of DMMP onto SnO2(110) surface nano-cluster (چکیده)
30 - بررسی اثر جذب هیدروژن بر خواص ساختاری، ترمودینامیکی و مغناطیسی ترکیب 2ZrFe (چکیده)
31 - Synthesis, characterization, crystal structure determination, computational study, and thermal decomposition into NiO nano-particles of a new NiIIL2 Schiff base complex (L = 2-{(E)-[2-chloroethyl)imino]methylphenolate) (چکیده)
32 - An integrated experimental and theoretical investigation of the structural and spectroscopic properties of two nickel(II) isothiosemicarbazone complexes (چکیده)
33 - New Oxo Centered Basic p-Chlorobenzoate Bridging Heterotrinuclear Complex, [Cr2MnO(C7H4O2Cl)6(Py)3]C7H5O2Cl: Synthesis, X-ray Crystal Structure, and Theoretical DFT Study (چکیده)
34 - Synthesis, characterization and intramolecular proton transfer of 3,3’-Dihydroxy-4,4’-[5-methyl-1,3-phenylenebis(nitrilomethylidyne)]-bis-phenol (چکیده)
35 - A combined experimental and density functional theory study on the complexation ability of 15-crown-5 with Li+, Na+, K+, and NH4+ cations (چکیده)
36 - Structural, potential surface and vibrational spectroscopy studies of hypophosphorous acid in the gas and liquid phases. A theoretical study (چکیده)
37 - The effect of phenyl groups on the electronic properties and stability of tetracene molecule (چکیده)
38 - Experimental and theoretical characterization of N,N′-bis(2,4- dihydroxybenzylidene)-1,2-diaminobenzene schiff base and its Cu(II) complex (چکیده)
39 - Synthesis, Structural Characterization and Theoretical studies of a Mixed Ligand Copper Coordination Compound Incorporating Dipicolinate (چکیده)
40 - DFT study of the molecular structures, electronic properties and vibrational spectra of mercury(II) halidecomplexescontaining carboxamide ligand (چکیده)
41 - Structure of bis(3-amino-1-phenyl-2-buten-1-onato) copper(II) and prediction of its formation constant (چکیده)
42 - 3,3′dihydroxy-4,4′-[1,2-cyclohexanediyl-bis(nitrilomethylidyne)]-bis-phenol schiff-base and its Mn(II) complex: Synthesis, experimental, and theoretical characterization (چکیده)
43 - The effect of phenyl substitutions on the structure and metal- ligand bond strength of copper acetylacetonate. A DFT study. (چکیده)
44 - Conformational analysis and intramolecular hydrogen bond strength of methyl 3-aminocrotonate (چکیده)
45 - Effect of t-butyl substitutions in β position on the enol-keto equilibrium and intramolecular hydrogen bond strength of β-dicarbonyl: A vibrational spectroscopy and DFT study (چکیده)
46 - The structure study of 1,3-diaryl-3H-benzo[f]chromenes (چکیده)
47 - Structure And Vibrational Analysis Of Ethyl 3-Amino-2-Butenoate (چکیده)
48 - Metal-Ligand Bond Vibrations In Alkaline Earth Metal Acetylacetonates (چکیده)
49 - Structure and vibrational assignment of bis(benzoylacetone)copper(II) (چکیده)
50 - Structure of 2,4,5-triphenyl-1H-Imidazole and the substitution effect of F, Cl, and OH groups in para position of 2-Ph ring; A DFT study (چکیده)
51 - Diastereoselective synthesis of highly functionalized quinolizines via a pyridine-based three-component reaction and a DFT investigation on the reaction mechanism (چکیده)
52 - Syntheses, structures, properties and DFT study of hybrid inorganic – organic architectures constructed from trinuclear lanthanide frameworks and Keggin-type polyoxometalates (چکیده)
53 - A facile one-pot synthesis of functionalized fused benzochromene derivatives via intramolecular Wittig reactions (چکیده)
54 - N-Phenyl-1-methyl-6-methylenecyclohexa-2,4- dienylmethanimine retro cheletropic-ene reaction, a theoretical kinetic study (چکیده)
55 - Structure and vibrational assignment of bis(benzoylacetonato)copper(II) (چکیده)
56 - Structure and isomeric studies of 1,3-diaryl-H-benzo[f]chromene, catalyst effect or thermodynamic stability? An ab initio study (چکیده)
57 - DFT Study on the Interactions of NO-WO3 Nano-Clusters (چکیده)
58 - Quantum Chemistry Aspects of the Ionic Liquids Based on Amino Acid (چکیده)
59 - Theoretical Study on the Structure of theIonic Liquid[MA]+[Gly] (چکیده)
60 - A DFT Study on the Thermodynamics Properties of new Oxidative Salt of 1, 1/- (Ethane-1, 2-diyl) dipyridinium dichromate (VI) (چکیده)
61 - Solvent Effects on the Kinetics of Cycloaddition Reactions of 2,3- Dimethy butadiene and Diethylazodicarboxylate; A DFT Study (چکیده)
62 - Theoretical study of intramolecular hydrogen bonding in the halo derivatives of 1-amino-3-imino-prop-1-ene (چکیده)
63 - Vibrational assignment and structure of N-phenylthiobenzamide - A DFT approach (چکیده)
64 - Aniline Adsorption on the End-capped(6,6) single wallCarbon Nanotube; A Theoretical Study (چکیده)
65 - New 5-bromo-2-hydroxybenzaldehyde S-ethylisothiosemicarbazone and its mixed-ligand Cu(II) complex with imidazole: synthesis, characterization and DFT calculation (چکیده)
66 - Ab initio study of ion replacement in Spinach plastocyanin protein (چکیده)
67 - Theoretical Study on the Microsolvation of Alanin at the X3LYP Level (چکیده)
68 - A Joint Experimental and Theoretical Study on the Synthesis and Structure of the new Oxidative salt of Triphenyl [2-(triphenylphosphaniumyl) ethyl] phosphanium bis(periodate) (چکیده)
69 - X-ray structure and theoretical studies on a palladium(II) Schiff base complex (چکیده)
70 - Synthesis, spectral, DFT and X-ray study of a cis-MoO2 complex with a new isothiosemicarbazone ligand (چکیده)
71 - Ring to open-chain transformation induced by selective metal coordination in a new dithiocarbazate ligand (چکیده)
72 - اثر جانشینی Cu بر ساختار بلوری و الکترونی آلیاژهیدریدی LaNi5 (چکیده)
73 - N,N′-dipyridoxyl(ethylenediamine) schiff-base ligand and its square-pyramidal copper(II) complex: Synthesis, experimental and theoretical characterization (چکیده)
74 - Synthesis, spectroscopy, DFT and crystal structure investigations of 3-methoxy-2-hydroxybenzaldehyde S-ethylisothiosemicarbazone and its Ni(II) and Mo(VI) complexes (چکیده)
75 - First example of a 1:1 vanadium(IV)-citrate complex featuring the 2,2\\\'-bipyridine co-ligand: Synthesis, X-ray crystal structure and DFT calculations (چکیده)
76 - The theoretical and experimental 1H NMR study of some beta-diketones (A DFT calculation (چکیده)
77 - Structure and vibrational analysis of methyl 3-amino-2-butenoate (چکیده)
78 - Synthesis, experimental and theoretical investigations of Zn1xCuxO nanopowders (چکیده)
79 - Influence of accompanying anions on supramolecular assembly and coordination geometry in HgII complexes with 8-aminoquinoline: experimental and theoretical studies (چکیده)
80 - Combination of X-ray crystallography and theoretical study to evaluate the effect of N-H...O=P versus N-H...O=C hydrogen bonds on the N-H stretching frequencies (چکیده)
81 - Spin Transport in Au/n-acene/Au Junction (چکیده)
82 - Synthesis, spectroscopy, X-ray crystal structure, and DFT studies on a platinum(II) Schiff-base complex (چکیده)
83 - Comprehensive studies of non-covalent interactions within four new Cu(II) supramolecules (چکیده)
84 - Computational study of the intramolecular proton transfer reactions of dipicolinic acid (pyridine-2,6-dicarboxylic acid) and its dimers (چکیده)
85 - Density functional theory study of dipicolinic acid intramolecular hydrogen bonding (چکیده)
86 - Trimerization of sulfur trioxide: a density functional theory study (چکیده)
87 - Dimerization of dipicolinic acid in the gas phase: A DFT study (چکیده)
88 - Neutral vs. zwitterionic form of dipicolinic acid: A DFT study (چکیده)
89 - Hydrogen bonding investigation in 1-Ethyl-3-methylimidazolium based ionic liquids from Density Functional Theory and Atoms-in-Molecules methods (چکیده)
90 - A Combined Study on the Crystal Structure and Hydrogen Bonds of [NH2(C2H5)2][4-CH3-C6H4-S(O)2NHP(O)(O)(N(C2H5)2)].H2O (چکیده)
91 - Elucidation of chemo- and regioselectivity in the alkylation of 6-methyl uracil using GIAO/ 13C NMR (چکیده)
92 - Kinetic Isotope Effects Investigation on the Mechanism of Nitrogen Extrusion from 3-Methyl-1-Pyrazoline (چکیده)
93 - AIM, NBO and HOMO-LUMO Analysis of 1,1/-(Ethane-1,2-diyl)dipyridinium bis(iodate) (EDB) by Density Functional Method (چکیده)
94 - Quantum Study of the Gas Phase Unimolecular Elimination Kinetics of 5-Substituted Groups of Allyl Sulfides (چکیده)
95 - Synthesis, X-ray structure, spectroscopic properties and DFT studies of some dithiocarbazate complexes of nickel(II) (چکیده)
96 - Activation of Ziegler-Natta catalyst by organohalide promoters: A combined experimental and density functional theory study (چکیده)
97 - Quantum Chemical Study of the NO Adsorption on the WO3 Nano-clusters (چکیده)
98 - N,N'-dipyridoxyl Schiff bases: Synthesis, experimental and theoretical characterization (چکیده)
99 - Conformational analysis, structure and vibrational assignment of hexafluoroacetone. A density functional theory study (چکیده)
100 - Conformation analysis, tautomerism, and vibrational assignment of 1- amino-2-keto-6-cyclohexene (چکیده)
101 - Structure and vibrational assignment of cobalt(III) formylacetylacetonate (چکیده)
102 - Structure and vibrational spectra of methyl 3-(methylamino)-2-Butenoate. A density functional theoretical study (چکیده)
103 - DFT calculations and NBO analysis on stability of cis and trans isomers of bis(4-amino-3-penten-2-onato)nickel(II) (چکیده)
104 - Structure and conformation of lidocaine and Prilocaine. A DFT study (چکیده)
105 - Theoretical Molecular Structures and Vibrational Analysis of Monohalogenated Thiophenols (چکیده)
106 - Fourier Transform Infrared and Raman Spectra and Structure of Methyl 3-(Amino)-2-Botenoate. A Density Functional Theoretical Study (چکیده)
107 - Supramolecular Structure of Calcium(II) Based on Chelidamic Acid An Agreement Between Theoretical and Experimental Studies: (چکیده)
108 - Syntheses, crystal, molecular structures, and solution studiesof Cu(II), Co(II), and Zn(II) coordination compounds containing pyridine-2,6-dicarboxylic acid and 1,4-pyrazine-2,3-dicarboxylic acid: comparative computational studies of Cu(II) and Zn(II) complexes (چکیده)
109 - A theoretical study of RNA base pairs: Conformational and kinetic study of Uracil (چکیده)
110 - Influence of Hydrophobic amino acid side groups on the acidity of aromatic imidazole ring of Histidine: A theoretical study (چکیده)
111 - A Brief Review on Structural Concepts of Novel Supramolecular Proton Transfer Compounds and Their Metal Complexes Part(II) (چکیده)
112 - The effect of magnetic impurity on the electronical and optical properties of corundum (چکیده)
113 - 15th Iranian Chemistry Congress (چکیده)
114 - Moving up and down the Titanium Oxidation State in Ziegler-Natta Catalysis (چکیده)
115 - Synthesis, X-ray Crystallography Characterization, Vibrational Spectroscopy, and DFT Theoretical Studies of a New Organic-Inorganic Hybrid Material Theoretical Studies of a New Organic-Inorganic Hybrid Material (چکیده)
116 - S-allyl-3-(2-pyridyl-methylene)dithiocarbazate ligand and its manganese(II), cobalt(III) and nickel(II) complexes (چکیده)
117 - Hydrothermal synthesis, experimental and theoretical characterization of a novelcocrystal compound in the 2:1 stoichiometric ratio containing 6-methyluraciland dipicolinic acid (چکیده)
118 - Synthesis, experimental and theoretical characterization of N,N′-dipyridoxyl (1,4-butanediamine) Schiff-base ligand and its Cu(II) complex (چکیده)
119 - A computational study of the kinetics and mechanism of the gas phase pyrolysis of allyl methyl amine (چکیده)
120 - Theoretical Computation on the Reto-ene Reactions, Part III : Allyl Methyl Amine Pyrolysis in the Gas Phase (چکیده)
121 - A Computational Study on the Kinetic and Mechanism of Allyl benzyl sulphide Pyrolysis in the Gas Phase (چکیده)
122 - DFT Calculations on the Retro-ene Reaction of Allyl n-Buthyl Sulfide Pyrolysis in the Gas Phase (چکیده)
123 - Ab initio Calculations on Allyl sulfide Eimination Reaction (چکیده)
124 - Reactivity and mechanism of bromide oxidation by vanadium bromoperoxidase functional model complexes: A DFT study (چکیده)
125 - DFT Calculations on theRetro-ene Reactions, Part III: Allyl Benzyl Sulfide Pyrolysis in the Gas Phase (چکیده)
126 - DFT Calculations on retro-ene reactions Part I: allyl n-butyl sulfide pyrolysis in the gas phase (چکیده)
127 - Gas phase kinetics and mechanism of 2,2-dimethyl but-3-enal and 1-methyl-6-methylenecyclohexa-2,4-diene-1-carbaldehyde retro-cheletropic ene reaction (چکیده)
128 - DFT calculations on the retro-ene reactions, part II: allyl n-propyl sulfide pyrolysis in the gas phase (چکیده)
129 - A new supramolecular compound of chrome(III): Synthesis, spectroscopic characterization, X-ray crystal structure, DFT, and solution studies (چکیده)
130 - A joint experimental and computational study on the kinetic and mechanism of diallyl disulfide pyrolysis in the gas phase (چکیده)
131 - Optical absorption and electron energy loss spectra of single-walled carbon nanotubes (چکیده)
132 - Ab initio calculations of opticaspectra of a chiral (4,1) carbon nanotubel (چکیده)
133 - Synthesis, X-Ray Characterization and Molecular Structure of a Novel Supramolecular Compound of Antimony(III); Theoretical Investigation on Molecular and Electronic Properties Based on the ab initio HF and Various DFT Methods (چکیده)
134 - Optical properties of spinel MgAl2O4 oxide (چکیده)
135 - Green Synthesis of a Novel Functionalized Tetrahydro-1,4-thiazepine and Computational Studies of Its Tautomeric Structures (چکیده)
136 - Structure and vibrational assignment of magnesium acetylacetonate: A density functional theoretical study (چکیده)
137 - Ab initio study of intramolecular hetero-Diels-Alder reaction of ABT-773 (چکیده)
138 - بررسی اثر فشار بر روی خصوصیات اپتیکی فاز Post-Perovskite و Perovskite بلور3 MgSiO (چکیده)
139 - محاسبه ساختار الکترونی و تابع دی الکتریک نانولوله کربنی دسته صندلی 8 و 8 (چکیده)
140 - Ab-initio study of optical absorbtion and electronic energy loss spectra of SWCNTs (چکیده)
141 - DFT investigation of bromide oxidation mechanism by [V(5+)O(O2)Hheida]. Determination of reactive, transition state and product compounds (چکیده)
142 - H-Transfer steps of the Wacker process: A DFT study (چکیده)
143 - Structural, electronic and optical properties of lead zirconate (چکیده)
144 - Structure and vibrational assignment of beryllium acetylacetonate (چکیده)
145 - Synthesis, experimental and theoretical characterization of tetra dentate N,N -dipyridoxyl (1,3-propylenediamine) salen ligand and its Co(III) complex (چکیده)
146 - Clinical and Ultrasonographic Findings of Collagenase induced tendinitis in the horse (چکیده)
147 - Structural, IR, and EPR studies of the bis(methoxyacetato)diaquo-copper(II) complex (چکیده)
148 - Comparison between optimized geometries and vibrational frequencies calculated by the DFT methods for the Anderson-type heteropolyanion: Hexamolybdoaluminate(III),[Al-III(OH)(6)Mo6O18](3-) (چکیده)
149 - Theoretical studies on the geometry, vibrational frequencies and electronic properties of [X(OH)(6)Mo6O18](4-/3-) (X = Fe-II/Co-III) Anderson-type anions (چکیده)
150 - Density functional theory and Hartree-Fock studies: Geometry, vibrational frequencies and electronic (چکیده)
151 - Fourier Transform Infrared and Raman Spectra, Vibrational Assignment and Density Functional Theory Calculations of Naphthazarin (چکیده)
152 - vibrational assignment of aluminum(III) tris - acetylacetone (چکیده)
153 - vibrational assignment and structure of 4-amino-3-cyano-3-penten-2-one (چکیده)
