دانلود مقالات ISI درباره Dft Quantum Chemical Calculations + ترجمه فارسی

Synthesis, spectroscopic and TD-DFT quantum mechanical study of azo-azomethine dyes. A laser induced trans-cis-trans photoisomerization cycle

Keywords: Azo-azomethine dyes; Schiff bases; Azobenzene dyes; DFT quantum chemical calculations; trans-cis-trans photoisomerization; Solvatochromism; Photochromism;

دانلود رایگان متن کامل مقاله ISI 28 صفحه سال انتشار : 2018 سفارش ترجمه

Syntheses, spectroscopic properties and molecular structure of silver phytate complexes - IR, UV-VIS studies and DFT calculations

Keywords: Silver phytate; FT-IR and FT-Raman studies; DFT quantum chemical calculations; Spectroscopic evidence of the metal ions substitution level;

دانلود رایگان متن کامل مقاله ISI 35 صفحه سال انتشار : 2018 سفارش ترجمه

Conformation of the azo bond and its influence on the molecular and crystal structures, IR and Raman spectra, and electron properties of 6-methyl-3,5-dinitro-2-[(E)-phenyldiazenyl]pyridine - Quantum chemical DFT calculations

Keywords: 6-Methyl-3,5-dinitro-2-(phenyldiazenyl)pyridine; Azo-bond conformation; Temperature dependence of IR and Raman spectra; Characteristic normal modes of the azo-bond; DFT quantum chemical calculations; Theoretical and experimental energy levels of the studi

دانلود رایگان متن کامل مقاله ISI 44 صفحه سال انتشار : 2018 سفارش ترجمه

Synthesis, structure, spectral properties and DFT quantum chemical calculations of 4-aminoazobenzene dyes. Effect of intramolecular hydrogen bonding on photoisomerization

Keywords: 4-aminoazobenzene dyes; DFT quantum chemical calculations; HOMO and LUMO energy levels; Solvatochromism; Photoisomerization; UV-VIS spectroscopy;

دانلود رایگان متن کامل مقاله ISI 37 صفحه سال انتشار : 2017 سفارش ترجمه

Crystal and molecular structures, IR and Raman spectra, vibrational dynamics of aquo 7-methyl-1H-[1,2,3]triazolo[4,5-c]pyridinium nitrate - a new composite material

Keywords: Aquo 7-methyl-1H-[1,2,3]triazolo[4,5-c]pyridinium nitrate; Crystal and molecular structures; IR and Raman spectra; DFT quantum chemical calculations;

دانلود رایگان متن کامل مقاله ISI 37 صفحه سال انتشار : 2017 سفارش ترجمه

SERS spectrum of gallic acid obtained from a modified silver colloid

Keywords: Gallic acid; DFT quantum chemical calculations; SERS; Modified silver colloid

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2016 سفارش ترجمه

Experimental and theoretical studies on the tautomerism and reactivity of isoxazolo[3,4-b]quinolin-3(1H)-ones

Keywords: Isoxazol-5(2H)-ones; Tautomerism; Alkylation; X-ray crystal structure; DFT quantum chemical calculations; Antifungal activity;

دانلود رایگان متن کامل مقاله ISI 41 صفحه سال انتشار : 2015 سفارش ترجمه

Synthesis, X-ray structure and reactivity of μ-(CF3COO)2-[Mo(N-2,6-i-Pr2-C6H3)(CHCMe2Ph)(OOCCF3)(Et2O)]2, the first Bis(trifluoroacetate) derivative of a Schrock catalyst

Keywords: Molybdenum; Schrock catalyst; Trifluroroacetate; Ring-opening metathesis polymerization; Cyclopolymerization; DFT quantum chemical calculations

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2006 سفارش ترجمه