Keywords: تکالیف ارتعاشی; DFT; Pyridinium perchlorate; Vibrational assignments; Normal coordinate analysis; Atoms in molecule analysis;
مقالات ISI تکالیف ارتعاشی (ترجمه نشده)
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Keywords: تکالیف ارتعاشی; Pasiniazid; Electrostatic potential surface analysis; X-ray powder diffraction; Vibrational assignments; Natural bond orbital analysis;
Conformational and vibrational reassessment of solid paracetamol
Keywords: تکالیف ارتعاشی; Paracetamol; Quantum chemical calculations; ATR FT-IR; Raman spectroscopy; Inelastic neutron scattering; Vibrational assignments; Hydrogen bonding;
Keywords: تکالیف ارتعاشی; Xenon solutions; Infrared; Enthalpy differences; Vibrational assignments; Theoretical calculations; Cyclohexylamine
Keywords: تکالیف ارتعاشی; Conformational stability; r0 Structural parameters; Vibrational assignments; Xenon solutions; Ethylamine
Keywords: تکالیف ارتعاشی; Microwave spectra; Structural parameters; Vibrational assignments; Theoretical calculations; 1,1,3,3-Tetrafluoro-1,3-disilacyclopentane;
Hydrostatic pressure and temperature effect on the Raman spectra of the molecular crystal 2-amine-1,3,4-thiadiazole
Keywords: تکالیف ارتعاشی; 2-Amine-1,3,4-thiadiazole; Vibrational assignments; Temperature and pressure dependence on the Raman spectra; Anharmonicity; Phase transitions; DFT calculations;
Understanding the vibrational spectra of crystalline isoniazid: Raman, IR and INS spectroscopy and solid-state DFT study
Keywords: تکالیف ارتعاشی; Quantum chemical calculations; Periodic calculations; CASTEP; Vibrational assignments; Hydrogen bonding;
Conformational and vibrational investigations of L-Tryptophan zwitterion
Keywords: تکالیف ارتعاشی; L-Tryptophan; Conformational study; Vibrational assignments; IR and Raman spectra; NBO analysis;
Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug
Keywords: تکالیف ارتعاشی; Density function theory; Vibrational assignments; Molecular dynamics; Charge transfer excitation; Molecular docking;
Infrared and Raman spectroscopy and DFT calculations of DL amino acids: Valine and lysine hydrochloride
Keywords: تکالیف ارتعاشی; Raman spectroscopy; Infrared spectroscopy; Crystal growth; Vibrational assignments; Racemic amino acids;
Spectroscopic and theoretical studies of 2-acetylbenzo[b]selenophen-3(2H)-one
Keywords: تکالیف ارتعاشی; 2-acetylbenzo[b]selenophen-3(2H)-one; Vibrational assignments; Normal coordinate analysis; Quantum mechanical calculations;
Raman and DRIFT spectra, vibrational assignments and quantum mechanical calculations of centrosymmetric meso-2,3-Dimercaptosuccinic acid
Keywords: تکالیف ارتعاشی; meso-2,3-Dimercaptosuccinic acid; Raman and infrared spectra; Vibrational assignments; DFT theoretical calculations;
Spectroscopic investigation, vibrational assignments, Fukui functions, HOMO-LUMO, MEP and molecular docking evaluation of 4 - [(3, 4 - dichlorophenyl) amino] 2 - methylidene 4 - oxo butanoic acid by DFT method
Keywords: تکالیف ارتعاشی; Vibrational assignments; MEP; DSSC; Fukui functions; Docking;
Conformational analysis, structure, and normal coordinate analysis of vibrational spectra of hexafluoroacetone. A density functional theory study
Keywords: تکالیف ارتعاشی; Hexafluoroacetone; Vibrational assignments; Conformational analysis; Barrier to rotation; Density functional theory; Normal coordinate analysis;
Synthesis and spectroscopic characterization on 4-(2,5-di-2-thienyl-1H-pyrrol-1-yl) benzoic acid: A DFT approach
Keywords: تکالیف ارتعاشی; DFT; TPBA; Vibrational assignments; NBO; NMR; Thermodynamic properties
On the vibrational assignment in the ground electronic state of NO3
Keywords: تکالیف ارتعاشی; Nitrate radical; IR spectroscopy; Vibrational assignments; Vibronic interaction;
Theoretical explorations on the molecular structure and IR frequencies of 3-phenyl-1-tosyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine in view of experimental results
Keywords: تکالیف ارتعاشی; GAUSSIAN03; Pyrazolo[3,4-d]pyrimidine; Molecular structure; MEP; HOMO-LUMO; Vibrational assignments;
Vibrational spectra, quantum chemical calculations and spectral assignments of 1,1-difluoro-1-silacyclohexane
Keywords: تکالیف ارتعاشی; Infrared and Raman spectra; DFT calculations; Vibrational assignments; 1,1-Difluoro-1-silacyclohexane
Infrared and Raman spectra, DFT-calculations and spectral assignments of 1,1,3,3,5,5-hexafluoro-1,3,5-trisilacyclohexane
Keywords: تکالیف ارتعاشی; Infrared and Raman spectra; DFT calculations; Vibrational assignments; Hexafluoro-trisilacyclohexane;
An integrated experimental and theoretical investigation of the vibrational modes and molecular structure of a chelate, tetraaqua cysteine aluminum(III)
Keywords: تکالیف ارتعاشی; Aluminum(III); Cysteine; Coordination mode; Geometric arrangement; Vibrational assignments
Structural and vibrational spectroscopic analysis of anticancer drug mitotane using DFT method; a comparative study of its parent structure
Keywords: تکالیف ارتعاشی; Mitotane; Dichlorodiphenyldichloroethane; DFT; Vibrational assignments; Structural analysis; NBO and NMR
Synthesis, spectroscopic investigation and computational study of 3-(1-(((methoxycarbonyl)oxy)imino)ethyl)-2H-chromen-2-one
Keywords: تکالیف ارتعاشی; 3-Acetylcoumarin oxime carbonate; Vibrational assignments; NBO; Non-linear optical; HOMO–LUMO
Infrared and Raman spectra, adjusted r0 structural parameters, and vibrational assignment of isopropyl isocyanide
Keywords: تکالیف ارتعاشی; r0 Structural parameters; Ab initio calculations; Vibrational assignments; Isopropyl isocyanide
Infrared and Raman spectra, DFT-calculations and spectral assignments of 1,3,5-trisilacyclohexane
Keywords: تکالیف ارتعاشی; Infrared and Raman spectra; DFT calculations; 1,3,5-Trisilacyclohexane; Harmonic calculations; Anharmonic calculations in a distorted molecule; Vibrational assignments
Spectral and structural studies of the anti-cancer drug Flutamide by density functional theoretical method
Keywords: تکالیف ارتعاشی; Flutamide; DFT; Vibrational assignments; UV-Vis; HOMO-LUMO; NMR;
FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra, molecular geometry, conformational stability and some molecular properties of 1-Bromo-2,3-dimethoxynaphthalene
Keywords: تکالیف ارتعاشی; 1-Bromo-2,3-dimethoxynaphthalene; DFT; Vibrational assignments; NBO; UV–Visible
FT-IR, FT-Raman, NMR spectra, density functional computations of the vibrational assignments (for monomer and dimer) and molecular geometry of anticancer drug 7-amino-2-methylchromone
Keywords: تکالیف ارتعاشی; 7-Amino-2-methylchromone; DFT; Vibrational assignments; Dimer; NMR; First order hyperpolarizability
Large scale variational calculations on the vibrational level structure and vibrational mixing in S0 HDCO up to very high excitation energies
Keywords: تکالیف ارتعاشی; Formaldehyde HDCO; Vibrational variational calculations; Intramolecular vibrational redistribution; Vibrational assignments; Potential energy surface;
Microwave, infrared, and Raman spectra, structural parameters, vibrational assignments and theoretical calculations of 1,3-disilacyclopentane
Keywords: تکالیف ارتعاشی; Microwave spectra; Structural parameters; Vibrational assignments; Theoretical calculations; Raman; 1,3-Disilacyclopentane;
Microwave, infrared and Raman spectra, adjusted r0 structural parameters, conformational stability, and vibrational assignment of cyclopropylfluorosilane
Keywords: تکالیف ارتعاشی; Conformational stability; r0 Structural parameters; Ab initio calculations; Vibrational assignments; Cyclopropylfluorosilane;
IR vibrational assignments for 1,3,5-triamine-2,4,6-trinitrobenzene (TATB) based on the temperature-dependent frequency shifts
Keywords: تکالیف ارتعاشی; TATB; FTIR; Hydrogen bonding; Vibrational assignments
Conformational stabilities from variable temperature Raman spectra, r0 structural parameters and vibrational assignments of 1,2-diphosphinoethane
Keywords: تکالیف ارتعاشی; Conformational stabilities; r0 Structural parameters; Raman spectra; Vibrational assignments; 1,2-Diphosphinoethane
A comparative study of the infrared and Raman spectra of aniline and o-, m-, p-phenylenediamine isomers
Keywords: تکالیف ارتعاشی; Infrared and Raman spectra; Vibrational assignments; NH2 inversion; Aniline; o-, m- and p-Phenylenediamine isomers
Analysis of UV and vibrational spectra (FT-IR and FT-Raman) of hexachlorocyclotriphosphazene based on normal coordinate analysis, MP2 and DFT calculations
Keywords: تکالیف ارتعاشی; Hexachlorocyclotriphosphazene (HCCTP); Vibrational assignments; Normal coordinate analysis and quantum mechanical calculations
Matrix isolation infrared spectroscopic and quantum chemical studies on the rotational isomers of orotic acid (6-carboxyuracil)
Keywords: تکالیف ارتعاشی; Matrix isolation FTIR; Anharmonic frequencies; Vibrational assignments; Rotational barrier heights; Carboxylic acids
Synthesis, structural, spectroscopic studies, NBO analysis, NLO and HOMO–LUMO of 4-methyl-N-(3-nitrophenyl)benzene sulfonamide with experimental and theoretical approaches
Keywords: تکالیف ارتعاشی; Synthesis; Sulfonamides; Crystal structure; Vibrational assignments; DFT
Quantum mechanical study of the structure and vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizability, NBO and HOMOâLUMO studies of 4-bromo-3-nitroanisole
Keywords: تکالیف ارتعاشی; 4-Bromo-3-nitroanisole; Vibrational spectra; DFT calculations; Vibrational assignments; Thermodynamic functions;
Infrared and Raman spectra, structural parameters, conformational stability, vibrational assignment and ab initio calculations of 2-cyanoethylphosphine
Keywords: تکالیف ارتعاشی; Conformational stability; r0 Structural parameters; Ab initio calculations; Vibrational assignments; 2-Cyanoethylphosphine;
Infrared and Raman spectra, DFT-calculations and spectral assignments of silacyclohexane
Keywords: تکالیف ارتعاشی; Infrared and Raman spectra; DFT-calculations; Vibrational assignments; Silacyclohexane
Conformational analysis and vibrational assignments of benzohydroxamic acid and benzohydrazide
Keywords: تکالیف ارتعاشی; Conformational analysis; Vibrational assignments; Ab initio and DFT calculations; Benzohydrazide; Benzohydroxamic acid
Molecular structure and vibrational spectroscopic studies of Chrysin using HF and Density Functional Theory
Keywords: تکالیف ارتعاشی; Chrysin; DFT; Vibrational assignments; NBO; UV; HOMO–LUMO
FT-IR, FT-Raman spectra, NBO, HOMO–LUMO and thermodynamic functions of 4-chloro-3-nitrobenzaldehyde based on ab initio HF and DFT calculations
Keywords: تکالیف ارتعاشی; 4-Chloro-3-nitrobenzaldehyde; Vibrational spectra; HF; DFT calculations; Vibrational assignments; Thermodynamic functions
Spectroscopic studies on distorted structure molecules by using U(2) Lie algebraic method
Keywords: تکالیف ارتعاشی; Vibrational spectra; Red blood cell; Lie algebraic technique; Vibrational assignments;
Infrared and Raman spectra, conformational stability and vibrational assignment of 1-chloro-1-silacyclopentane
Keywords: تکالیف ارتعاشی; Conformational stability; Infrared and Raman spectrum; r0 structural parameters; Ab initio calculations; Vibrational assignments; 1-Chloro-1-silacyclopentane;
Terahertz, infrared and Raman vibrational assignments of [FeFe]-hydrogenase model compounds
Keywords: تکالیف ارتعاشی; Hydrogenase; Infrared spectrum; Raman spectrum; Terahertz spectrum; Vibrational assignments
Infrared and Raman spectra, ab initio calculations, conformational stability and vibrational assignment of 1-bromo-1-silacyclopentane
Keywords: تکالیف ارتعاشی; Conformational stability; Infrared and Raman spectrum; r0 structural parameters; Ab initio calculations; Vibrational assignments; 1-Bromo-1-silacyclopentane
Vibrational spectra and reinvestigation of the crystal structure of a polymeric copper(II)-orotate complex, [Cu(μ-HOr)(H2O)2]n: The performance of new DFT methods, M06 and M05-2X, in theoretical studies
Keywords: تکالیف ارتعاشی; Copper(II) complexes; Orotic acid; Vibrational assignments; M06; M05-2X; DFT methods;
Infrared, 1H and 13C NMR spectra, structural charcterization and DFT calculations of novel adenine-cyclodiphosp(V)azane derivatives
Keywords: تکالیف ارتعاشی; Adenine-cyclodiphospha(V)zanes; Vibrational assignments; 1H NMR; 13C NMR and theoretical calculations;
Study of vibrational spectra and molecular structure of intermolecular hydrogen bonded 2-thiohydantoin using Density Functional Theory
Keywords: تکالیف ارتعاشی; Hydrogen bonding; Density Functional Theory; IR and Raman spectroscopy; 2-Thiohydantoin; Vibrational assignments; Solid state NMR;