Keywords: از آغاز، همان computationis; 2-Quinolone cation; Electronic states; Ab initio computations; Ionization energies; DNA analogs
مقالات ISI از آغاز، همان computationis (ترجمه نشده)
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Keywords: از آغاز، همان computationis; Ab initio computations; Aluminium oxide; Molecular dications;
Keywords: از آغاز، همان computationis; Ab initio computations; Hot atom and molecule motion; Molecular dynamics; Scanning Tunneling Microscopy; Single-molecule chemistry; Transient mobility;
Does a hydrogen bonded complex with dual contacts show synergism? A matrix isolation infrared and ab-initio study of propargyl alcohol–water complex
Keywords: از آغاز، همان computationis; Propargyl alcohol; Hydrogen bonding; Conformations; Matrix isolation; Ab initio computations; Infrared spectroscopy
Phenylacetylene-water complex: Is it nâ¯Ï or Hâ¯Ï in the matrix?
Keywords: از آغاز، همان computationis; Matrix isolation; Infrared spectroscopy; Phenylacetylene; Water; Hydrogen bonds; ab initio computations;
Interaction of the electrophilic bis(pentafluorophenyl)iodonium cation [(C6F5)2I]+ with the ambident pseudohalogenide anions [SCN]− and [CN]−
Keywords: از آغاز، همان computationis; Bis(pentafluorophenyl)iodonium salts; Anion metathesis; Ambident pseudohalides; Molecular structure; Ab initio computations
Rationalizing IR intensities in terms of electronic parameters
Keywords: از آغاز، همان computationis; IR intensities; Acetanilides; Substituents effects; Ab initio computations; DFT; Electronic indices;
Synthesis, conformational and NQR analysis of phosphoric triamides containing the P(O)[N]3 skeleton
Keywords: از آغاز، همان computationis; Phosphoric triamide; NMR; Ab initio computations; NQR
Conformations of dimethyl carbonate and its complexes with water: A matrix isolation infrared and ab initio study
Keywords: از آغاز، همان computationis; Dimethyl carbonate; Matrix isolation infrared; Conformations; Hydrogen bonded complex; Ab initio computations
Matrix isolation FTIR studies of non-planar trans-stilbene
Keywords: از آغاز، همان computationis; Stilbene; Photoisomerization; Matrix isolation; Infrared spectroscopy; Ab initio computations;
The molecular structure of 1,1-dichlorosilacyclopentane as obtained from gas-phase electron diffraction and ab initio calculations
Keywords: از آغاز، همان computationis; Electron diffraction; Pseudorotation; Ab initio computations; NBO; AIM;
Levofloxacin ozonation in water: Rate determining process parameters and reaction pathway elucidation
Keywords: از آغاز، همان computationis; Quinolones; Degradation products; Antibacterial activity; Ab initio computations; Fukui functions; Ozonation;
OCS2+ dication spectroscopy and electronic states
Keywords: از آغاز، همان computationis; OCS2+ Dication; Ab initio computations; Excited states; Vibrational spectroscopy;
Non-bonded interactions and its contribution to the NLO activity of Glycine Sodium Nitrate – A vibrational approach
Keywords: از آغاز، همان computationis; NIR FT-Raman; FT-IR; Ionic hydrogen bonds; Nonlinear optics; SHG; First hyperpolarizability; DFT; Ab initio computations; Twisted Intramolecular Charge Transfer (TICT); Glycine conformers; Natural Bond Orbital analysis
Thermodynamics of thermal decomposition of group 13 metal trihalide adducts with piperidine: A combined theoretical and experimental study
Keywords: از آغاز، همان computationis; Donor–acceptor complexes; Thermodynamic properties; Thermolysis; ab initio computations
1Σu and 1Πu states of the hydrogen molecule: Nonadiabatic couplings and vibrational levels
Keywords: از آغاز، همان computationis; 31.15.Ar; 31.50.Gh; 33.20.ât; 33.20.Vq; Hydrogen molecule; Nonadiabatic couplings; Ab initio computations; Ro-vibronic levels;
A theoretical study of the Si22+ dication
Keywords: از آغاز، همان computationis; 31.25.Nj; 33.20.Tp; Molecular dication; Electronic structure; Metastability; Ab initio computations;