Keywords: 2-aminopyridine; VPT2; VSCF; CC-VSCF; Mode-mode coupling; FTIR;
مقالات ISI (ترجمه نشده)
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Keywords: Vibrational Spectroscopy; Molecular dynamics; VSCF; VPT2; QM/MM; QMCF/MD; FT-IR;
Keywords: 3-Methyladenine; PT2; VSCF; FTIR; FT-Raman; UV–Vis
Quantum chemical calculations and analysis of FTIR, FT–Raman and UV–Vis spectra of temozolomide molecule
Keywords: Temozolomide; VPT2; VSCF; FTIR; FT–Raman; UV–Vis
FTIR, FT-Raman, UV–Visible spectra and quantum chemical calculations of allantoin molecule and its hydrogen bonded dimers
Keywords: Allantoin; VSCF; CC-VSCF; PT2; FTIR; FT-Raman
Hybrid MP2/MP4 potential surfaces in VSCF calculations of IR spectra: Applications for organic molecules
Keywords: Anharmonic vibrational calculations; VSCF; VSCF-PT2; Anharmonic potential; IR spectra of hydrocarbons; MP4 ab initio method
The impact of highly correlated potential energy surfaces on the anharmonically corrected IR spectrum of acetonitrile
Keywords: VSCF; Anharmonic; Computational spectroscopy; CR-CC(2,3); Overtones; Vibrational;
Anharmonic vibrational spectroscopy and investigation of intramolecular mode couplings in adenine
Keywords: Adenine; VSCF; HF; DFT; MP2; Mode coupling
VSCF in internal coordinates and the calculation of anharmonic torsional mode transitions
Keywords: VSCF; Internal coordinates; Anharmonic; Torsion;
Approximate solution of the mode–mode coupling integral: Application to cytosine and its deuterated derivative
Keywords: Cytosine; VSCF; HF; DFT; MP2; Coupling integral
A combined variational and perturbational study on the vibrational spectrum of P2F4
Keywords: P2F4; VSCF; VCI;
Vibrational spectroscopy of triacetone triperoxide (TATP): Anharmonic fundamentals, overtones and combination bands
Keywords: Vibrational spectroscopy; Anharmonic frequencies; VSCF; TATP; Combination bands; Overtones
Vibrational spectroscopy for glycine adsorbed on silicon clusters: Harmonic and anharmonic calculations for models of the Si(1Â 0Â 0)-2Â ÃÂ 1 surface
Keywords: Vibrational spectroscopy; Glycine; Si(1Â 0Â 0)-2Â ÃÂ 1 surface; Adsorption; VSCF; Improved PM3; Cluster;
The impact of approximate VSCF schemes and curvilinear coordinates on the anharmonic vibrational frequencies of formamide and thioformamide
Keywords: Infrared spectroscopy; Anharmonic vibrations; Curvilinear coordinates; VSCF; Formamide; Thioformamide;
Ab initio geometry and anharmonic vibrational spectra of PbX2 halides and PbX2â¯L (X=F, Cl, Br, I; L=CO, N2) complexes
Keywords: Ab initio; VSCF; Vibrational self-consistent field; Anharmonic; Lead(II)-halide; Carbon monoxide; Dinitrogen;
Anharmonic spectra of methanol and silanol: A comparative study
Keywords: Methanol; Silanol; Anharmonic spectra; VSCF; cc-VSCF;