دانلود مقالات ISI درباره Natural Bond Orbital (Nbo) Analysis + ترجمه فارسی

Linear tricationic ionic liquids: Insights into the structural features using DFT and molecular dynamics simulation

Keywords: Linear tricationic ionic liquids (LTILs); Density functional theory (DFT); Molecular dynamics simulation (MDS); Natural bond orbital (NBO) analysis; Reduced density gradient (RDG);

دانلود رایگان متن کامل مقاله ISI 30 صفحه سال انتشار : 2018 سفارش ترجمه

Experimental and theoretical spectroscopic and electronic properties enriched with NBO analysis for 1-methyl-3-nitropyrazole and 1-methyl-5-nitropyrazole

Keywords: KLAQNTBUXCCZHC-UHFFFAOYSA-N; COVPJOWITGLAKX-UHFFFAOYSA-N1-Methylnitropyrazoles; Fully anharmonic IR spectrum; Raman spectrum; Potential energy distribution PED; NMR spectra analysis; Natural bond orbital (NBO) analysis

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2014 سفارش ترجمه

Ultrafast optical nonlinearity, electronic absorption, vibrational spectra and solvent effect studies of ninhydrin

Keywords: Natural bond orbital (NBO) analysis; ICT; FT-IR; FT-Raman; z-Scan

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

Theoretical investigation of thermal activation of methane by [Pd(H)(OH)]+

Keywords: [Pd(H)(OH)]+ toward CH4; σ-Complex assisted metathesis (σ-CAM); Natural bond orbital (NBO) analysis; Low-spin state PES;

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2011 سفارش ترجمه

The structure of betaxolol studied by infrared spectroscopy and natural bond orbital theory

Keywords: Betaxolol; β-Blocker; Infrared spectroscopy; Natural bond orbital (NBO) analysis; Density functional theory

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2010 سفارش ترجمه

A study of the structure of the pindolol based on infrared spectroscopy and natural bond orbital theory

Keywords: Pindolol; β-Blocker; Infrared spectroscopy; Natural bond orbital (NBO) analysis; Density functional theory

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2009 سفارش ترجمه

The theoretical investigation on gas-phase chemistry of YNH+ with propene

Keywords: Dehydrogenation; Demethanation; Density functional theory (DFT); Natural bond orbital (NBO) analysis;

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2008 سفارش ترجمه

Density functional theory studies on the structure, electronic state and photoelectron spectroscopy of (GaP)n− (n = 7-9) clusters

Keywords: Density functional theory; (GaP)n and (GaP)n− clusters; Natural bond orbital (NBO) analysis; Vertical detachment energies; Adiabatic electron affinities;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2008 سفارش ترجمه