نمایش نتایج جستجو برای
عنوان: dft
موارد یافت شده: 62
1 - 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)2 - A Comprehensive Study of the Solvent Effects on the Cycloaddition Reaction of Diethyl Azodicarboxylate and Ethyl Vinyl Ether: Efficient Implementation of QM and TD-DFT Study (چکیده)
3 - A DFT Study on the Decomposition Mechanism of [HMIM]Cl Ionic Liquid (چکیده)
4 - A DFT Study on the Kinetics of the Thermal Decomposition of Formaldehyde Diperoxide (چکیده)
5 - 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)
6 - Investigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: A DFT study (چکیده)
7 - 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)
8 - A facile access to highly functionalized triphenylphosphoranylidene succinimides through a three-component reaction and DFT investigation on the reaction mechanism (چکیده)
9 - 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)
10 - Very strong intramolecular hydrogen bonding of 1,2-dithenoylcyclopentadiene; DFT and spectroscopic studies (چکیده)
11 - A DFT study of associative and dissociative chemical adsorption of DMMP onto SnO2(110) surface nano-cluster (چکیده)
12 - بررسی ویژگی های فیزیکی ترکیب بین فلزی 2ZrFe با استفاده از نظریه تابعی چگالی(DFT) (چکیده)
13 - 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)
14 - Comparison of crystal packing of two new coordination compounds: a case study of the stability of the supramolecular synthon by DFT method (چکیده)
15 - DFT study of the molecular structures, electronic properties and vibrational spectra of mercury(II) halidecomplexescontaining carboxamide ligand (چکیده)
16 - The effect of phenyl substitutions on the structure and metal- ligand bond strength of copper acetylacetonate. A DFT study. (چکیده)
17 - بررسی ساختارو وقذرت پیونذ فلز با لیگانذ کمپلکس آلومینیوم تری فلوئورو استیل استونات با استفاده از نظریه DFT (چکیده)
18 - 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)
19 - Molecular structure and intramolecular hydrogen bonding of 1,1,1- trifluoro-5,5-dimethyl-2,4-hexanedione. A DFT study (Part I) (چکیده)
20 - Molecular structure and intramolecular hydrogen bonding of Heptane-3,5-dione. A DFT study (چکیده)
21 - 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)
22 - Diastereoselective synthesis of highly functionalized quinolizines via a pyridine-based three-component reaction and a DFT investigation on the reaction mechanism (چکیده)
23 - Syntheses, structures, properties and DFT study of hybrid inorganic – organic architectures constructed from trinuclear lanthanide frameworks and Keggin-type polyoxometalates (چکیده)
24 - DFT Study on the Interactions of NO-WO3 Nano-Clusters (چکیده)
25 - A DFT Study on the Thermodynamics Properties of new Oxidative Salt of 1, 1/- (Ethane-1, 2-diyl) dipyridinium dichromate (VI) (چکیده)
26 - Solvent Effects on the Kinetics of Cycloaddition Reactions of 2,3- Dimethy butadiene and Diethylazodicarboxylate; A DFT Study (چکیده)
27 - Vibrational assignment and structure of N-phenylthiobenzamide - A DFT approach (چکیده)
28 - New 5-bromo-2-hydroxybenzaldehyde S-ethylisothiosemicarbazone and its mixed-ligand Cu(II) complex with imidazole: synthesis, characterization and DFT calculation (چکیده)
29 - Synthesis, spectral, DFT and X-ray study of a cis-MoO2 complex with a new isothiosemicarbazone ligand (چکیده)
30 - Synthesis, spectroscopy, DFT and crystal structure investigations of 3-methoxy-2-hydroxybenzaldehyde S-ethylisothiosemicarbazone and its Ni(II) and Mo(VI) complexes (چکیده)
31 - 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)
32 - The theoretical and experimental 1H NMR study of some beta-diketones (A DFT calculation (چکیده)
33 - Synthesis, spectroscopy, X-ray crystal structure, and DFT studies on a platinum(II) Schiff-base complex (چکیده)
34 - Dimerization of dipicolinic acid in the gas phase: A DFT study (چکیده)
35 - Neutral vs. zwitterionic form of dipicolinic acid: A DFT study (چکیده)
36 - DFT and physico-chemical studies on new Mo(VI) complex. (چکیده)
37 - Cu(II) and V(IV) complexes of new tridentate ONO Schiff base: Synthesis, structure, TGA and DFT calculations (چکیده)
38 - Two new Ni(II) and Mo(VI) Schiff base complexes: synthesis, Xray structure and DFT calculation (چکیده)
39 - Synthesis, X-ray structure, spectroscopic properties and DFT studies of some dithiocarbazate complexes of nickel(II) (چکیده)
40 - اثر استخلاف CF3 در موقعیت β بر قدرت پیوند هیدروژنی درون مولکولی β- دی کتون ها به کمک نظریه تابعی چگال (DFT) (چکیده)
41 - DFT calculations and NBO analysis on stability of cis and trans isomers of bis(4-amino-3-penten-2-onato)nickel(II) (چکیده)
42 - Structure and conformation of lidocaine and Prilocaine. A DFT study (چکیده)
43 - Nickel(II) complexes of dithiocarbazate: Synthesis, structure, spectroscopic properties and DFT studies (چکیده)
44 - اثر استخلاف گروه فنیل در موقعیت β بر قدرت پیوند هیدروژنی درون مولکولی β دی کتون ها به کمک نظریه تابعی چگال (DFT) (چکیده)
45 - 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)
46 - DFT Calculations on the Retro-ene Reaction of Allyl n-Buthyl Sulfide Pyrolysis in the Gas Phase (چکیده)
47 - Reactivity and mechanism of bromide oxidation by vanadium bromoperoxidase functional model complexes: A DFT study (چکیده)
48 - DFT Calculations on theRetro-ene Reactions, Part III: Allyl Benzyl Sulfide Pyrolysis in the Gas Phase (چکیده)
49 - DFT Calculations on retro-ene reactions Part I: allyl n-butyl sulfide pyrolysis in the gas phase (چکیده)
50 - DFT calculations on the retro-ene reactions, part II: allyl n-propyl sulfide pyrolysis in the gas phase (چکیده)
51 - Piperazinediium, Zr(IV) and Ce(IV) pyridine-2,6-dicarboxylates: Syntheses, characterizations, crystal structures, ab initio HF, DFT calculations and solution studies (چکیده)
52 - A new supramolecular compound of chrome(III): Synthesis, spectroscopic characterization, X-ray crystal structure, DFT, and solution studies (چکیده)
53 - 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)
54 - O-H Bond Cleavage Step of the Wacker Process: A DFT Study (چکیده)
55 - DFT investigation of bromide oxidation mechanism by [V(5+)O(O2)Hheida]. Determination of reactive, transition state and product compounds (چکیده)
56 - A new self- assembled H+-transfer compound containing bis-(6-methyluracilium)pyridine-2,6-dicarboxylate ion pair: synthesis, spectroscopic charactrization, solution and DFT studies (چکیده)
57 - Theoretical investigation of vibrating normal modes for {Mo3O10] 2- anion using dft and HF methods (چکیده)
58 - H-Transfer steps of the Wacker process: A DFT study (چکیده)
59 - DFTand HF studies of the geometry, vibrational spectra,and raman active bonds of hexamolybdoaloninate (III) , (چکیده)
60 - A novel supramolecular compound of cadmium(II): Synthesis, characterization,crystal structure, ab initio HF, DFT calculations and solution study (چکیده)
61 - 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)
62 - l11. ab initio dft study and conformation analyses of hexafluoro - acetylacetone and trifluoro- acet (چکیده)
