دانلود مقالات ISI درباره Mp2 And Dft Calculations + ترجمه فارسی

Conformational studies of 3-[(2,2-dimethylhydrazinyl)methylene]-pentane-2,4-dione using vibrational and NMR spectra, X-ray analysis and ab initio calculations

Keywords: Push-pull ethylenes; Vibrational and NMR spectra; Conformational analysis; MP2 and DFT calculations; Solvent effect calculations;

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2017 سفارش ترجمه

Isomerizational and conformational study of 3-fluorophenylamino-2-acetyl propenenitrile (FPAAPN)

Keywords: Push–pull ethylenes; Vibrational and NMR spectra; Conformational analysis; MP2 and DFT calculations; Solvent effect calculations

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2015 سفارش ترجمه

Raman, infrared and NMR spectral analysis, normal coordinate analysis and theoretical calculations of 5-(methylthio)-1,3,4-thiadiazole-2(3H)-thione and its thiol tautomer

Keywords: Raman; Infrared; Vibrational assignment; Internal rotation barrier; MP2 and DFT calculations

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2015 سفارش ترجمه

Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine

Keywords: Anhydrous caffeine; Vibrational spectra and molecular structure; MP2 and DFT calculations; Electronic excitation energies;

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2013 سفارش ترجمه

Infrared and NMR spectra, tautomerism, vibrational assignment, normal coordinate analysis, and quantum mechanical calculations of 4-amino-5-pyrimidinecarbonitrile

Keywords: 4-Aminopyrimidine-5-carbonitrile; Infrared; NMR and mass spectra; Vibrational assignment; MP2 and DFT calculations

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2013 سفارش ترجمه

The effective molarity (EM) – A computational approach

Keywords: Effective molarity (EM); SN2 ring-closing reactions; MP2 and DFT calculations; Proximity orientation; Steric effects

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2010 سفارش ترجمه

Molecular structure and vibrational spectra of 2(5H)-furanone and 2(5H)-thiophenone isolated in low temperature inert matrix

Keywords: Matrix-isolation; Infrared spectroscopy; 2(5H)-Furanone; 2(5H)-Thiophenone; MP2 and DFT calculations

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2008 سفارش ترجمه

Millimeter-wave spectrum of 2,3-difluorobenzonitrile and ab initio DFT calculations

Keywords: Millimeter-wave spectroscopy; Centrifugal distortion analysis; MP2 and DFT calculations;

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2006 سفارش ترجمه