Keywords: فرکانس ارتعاشی; Planar chains of graphyne and graphdiyne; Band gap; Vibrational frequencies;
مقالات ISI فرکانس ارتعاشی (ترجمه نشده)
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Keywords: فرکانس ارتعاشی; B3LYP method; Acetonitrile; Vibrational frequencies;
Keywords: فرکانس ارتعاشی; Ab-initio calculations; 1,2,3,4 tetrahydroquinoline; Potential energy curve; Transition states; Vibrational frequencies; Hardness;
Keywords: فرکانس ارتعاشی; Chromium; Silica; Reduction; DFT; UV–vis; DRS; Vibrational frequencies; Phillips catalyst
Keywords: فرکانس ارتعاشی; Rydberg states; TDDFT; Geometry optimization; Vibrational frequencies; Vibronic bands;
Keywords: فرکانس ارتعاشی; Aqueous carboxylate anion; IR spectra; DFT; Continuum solvation model; Vibrational frequencies
Keywords: فرکانس ارتعاشی; Quantum chemical calculations; Phosphonium ionic liquids; Electrostatic potential; Vibrational frequencies; Electronic transitions
Confinement of 1âbutylâ3âmethylimidazolium in cucurbiturils
Keywords: فرکانس ارتعاشی; Density functional theory; Vibrational frequencies; 1H NMR; NICS; NBO analysis;
Investigation of IR and Raman spectra of species present in formaldehyde-water-methanol systems
Keywords: فرکانس ارتعاشی; Formaldehyde; Methylene glycol; Methanediol; Methoxylated methylene glycol; Methoxymethanol; Dimethyleneglycol; Di(oxymethylene)glycol; FTIR; Raman; Vibrational frequencies; Vibrational spectra; Spectroscopy;
A quantum-mechanical analysis of trans-acrolein vibrational spectra in the ground S0 and excited T1 and S1 electronic states
Keywords: فرکانس ارتعاشی; trans-Acrolein; Lowest excited electronic states; Vibrational frequencies; Analog of Duschinsky matrix; Scaled force fields;
Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B3H8)2, CB9H10â and CB11H12â
Keywords: فرکانس ارتعاشی; Boron-hydrogen species; IR; Raman; Vibrational frequencies; Anharmonicity; Density functional theory;
SULISO: The Bath suite of vibrational characterization and isotope effect calculation software
Keywords: فرکانس ارتعاشی; Isotope effects; Vibrational frequencies; Computational chemistry; Fortran;
Electronic structure and spectroscopic properties of mixed sodium actinide oxides Na2AnO4 (An = U, Np, Pu, Am)
Keywords: فرکانس ارتعاشی; Actinides; Relativistic multireference calculations; DFT; Electronic structure; Molecular geometry; Vibrational frequencies;
Theoretical prediction of noble gas inserted halocarbenes: FNgCX (Ng = Kr, and Xe; X = F, Cl, Br, and I)
Keywords: فرکانس ارتعاشی; Noble gas compounds; Ab initio calculations; Chemical bonding; Vibrational frequencies; Charge distribution; AIM properties;
Comparison of different hybrid DFT methods on structural, spectroscopic, electronic and NLO parameters for a potential NLO material
Keywords: فرکانس ارتعاشی; 4-Aminopyridinium monophthalate; Vibrational frequencies; UV-vis absorption and fluorescence emission wavelengths; FMO energies; NLO; TD/DFT levels;
The CO2-O2 van der Waals complex
Keywords: فرکانس ارتعاشی; Triplet CO2-O2 complex; CCSD(T)-F12 method; Vibrational frequencies; Other CO2/O2 complexes; Van der Waals complexes; Quadrupole moments;
First principles phonon calculations of dielectric properties in Ba2MWO6 (MÂ =Â Mg, Zn)
Keywords: فرکانس ارتعاشی; Dielectric intensities; Vibrational frequencies; Double perovskite tungstates;
Molecular structure and vibrational and chemical shift assignments of 3′-chloro-4-dimethylamino azobenzene by DFT calculations
Keywords: فرکانس ارتعاشی; Azobenzene; Vibrational frequencies; GIAO; TD-DFT; MEP; NLO
Neural network exponential fitting of a potential energy surface with multiple minima: Application to HFCO
Keywords: فرکانس ارتعاشی; HFCO; HOCF; Potential energy surface; Neural network; Vibrational frequencies; cis-trans isomers;
Can two H2 molecules be inserted into C60 - an accurate first-principles exploration of structural, energetic and vibrational properties of the 2H2@C60 complex
Keywords: فرکانس ارتعاشی; Computational chemistry; Endohedral fullerene complexes; Geometry optimization; Vibrational frequencies; Accurate quantum-chemistry calculations;
A theoretical study of the spectroscopic properties of B2H6 and of a series of BxHyz− species (x = 1−12, y = 3−14, z = 0−2): From BH3 to B12H122−
Keywords: فرکانس ارتعاشی; Boron-hydrogen species; 11B and 1H NMR chemical shifts; Vibrational frequencies; Anharmonicity; Density functional theory
A DFT analysis of the molecular structure, vibrational spectra and other molecular properties of 5-nitrouracil and comparison with uracil
Keywords: فرکانس ارتعاشی; 5-Nitrouracil; Tetramer; Ab initio; Infrared; Raman spectra; Vibrational frequencies; Scaling;
A DFT study of the acid-base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules
Keywords: فرکانس ارتعاشی; Oxide surfaces; Density functional theory; Acid-base properties; Vibrational frequencies; CO and CO2 adsorption;
Structures and vibrational frequencies of CO adsorbed on transition metals from calculations using the vdW-DF2 functional
Keywords: فرکانس ارتعاشی; vdW-DF2 functional; CO adsorption; Transition metals; Vibrational frequencies; Scaling factor;
Computational studies of molecular charge transfer complexes of heterocyclic 4-methylepyridine-2-azomethine-p-benzene derivatives with picric acid and m-dinitrobenzene
Keywords: فرکانس ارتعاشی; Aryl Schiff bases; Picric acid; m-Dinitrobenzene; Vibrational frequencies; TD-DFT; CIS-HF
On the stability of the RuCl2(triphenylphosphine)2(amine) complexes: Ligand substituent effects of cyclic and acyclic amines
Keywords: فرکانس ارتعاشی; Ruthenium complexes; NBO; Reactivity; Charge distribution; Vibrational frequencies
Investigation of the structures, potential energy surface, transition states and vibrational frequencies of a vitamin E precursor-chroman in S0 and S1 states: DFT based computational study
Keywords: فرکانس ارتعاشی; Ab-initio calculations; Chroman; Potential energy curve; Transition states; Vibrational frequencies;
Atomic and molecular adsorption on Ru(0001)
Keywords: فرکانس ارتعاشی; Density functional theory; Ruthenium; Ru(0001); Catalysis; Chemisorption; Vibrational frequencies;
Synthesis and structural insights of substituted 2-iodoacetanilides and 2-iodoanilines
Keywords: فرکانس ارتعاشی; Iodination; Density functional theory; Equilibrium geometry; Vibrational frequencies; Frontier molecular orbitals; Halogen bonding
Structure, elastic and dynamical properties of KN3 and RbN3: A van der Waals density functional study
Keywords: فرکانس ارتعاشی; van der Waals interactions; Elastic constants; Vibrational frequencies; Thermodynamic properties
α-Bromo-p-tolunitrile: Conformational stability, vibrational spectroscopic studies, NBO analysis and thermodynamic functions based on density functional theory
Keywords: فرکانس ارتعاشی; α-Bromo-p-tolunitrile; Density functional theory; FT-IR; FT-Raman spectra; Vibrational frequencies
Vibrational studies of benzene, pyridine, pyridine-N-oxide and their cations
Keywords: فرکانس ارتعاشی; Molecular geometries; Atomic charges; Vibrational frequencies; Benzene; Pyridine; Pyridine-N-oxide
The molecular structure and vibrational spectra of N-(3-tert-butyl-2-hydroxybenzylidene)-2,6-diphenyl-4-hydroxyaniline
Keywords: فرکانس ارتعاشی; Salicylaldimine derivatives; Ab initio calculations; Infrared spectrum; Vibrational frequencies; DFT; B3LYP
Do enantiomers of benzenesulfonic acid exist? Electron diffraction and quantum chemical study of molecular structure of benzenesulfonic acid
Keywords: فرکانس ارتعاشی; Benzenesulfonic acid; Geometric structure; Conformational properties; Vibrational frequencies; Gas-phase electron diffraction; Quantum chemistry;
Adsorption of thiophene on transition metal atoms (Co, Ni and Mo) modified Al20O30 clusters: DFT approaches
Keywords: فرکانس ارتعاشی; Density functional theory; Thiophene; Transition metal atoms modified alumina clusters; Electronic structure; Vibrational frequencies;
In search of OH–π interactions between 1-methylimidazole and water using a combined computational quantum chemistry and ATR-FTIR spectroscopy approach
Keywords: فرکانس ارتعاشی; Intermolecular interactions; OH–π interactions; Hydrogen bonds; Infrared spectroscopy; Vibrational frequencies; Density functional theory
Atomic and molecular adsorption on Pd(111)
Keywords: فرکانس ارتعاشی; Density functional theory; Palladium; Catalysis; Adsorption; Binding energies; Vibrational frequencies; Diffusion;
Structure and vibrational spectroscopy investigation of 2-(4-chlorophenyliminomethyl)-8-hydroxyquinoline
Keywords: فرکانس ارتعاشی; Vibrational frequencies; Crystal structure; 2-(4-Chlorophenyliminomethyl)-8-hydroxyquinoline; Density functional theory; Scaled HF methods
FT-IR and FT-Raman investigation, computed vibrational intensity analysis and computed vibrational frequency analysis on m-Xylol using ab-initio HF and DFT calculations
Keywords: فرکانس ارتعاشی; m-Xylol; FT-IR; FT-Raman; Vibrational frequencies; Hartree-fock; Substituted benzenes; DFT analysis
DFT study of structural, electronic and vibrational properties of pure (Al2O3)n (n = 9, 10, 12, 15) and Ni-doped (Al2O3)n (n = 9, 10) clusters
Keywords: فرکانس ارتعاشی; Density functional theory; Alumina clusters; Ni-doped alumina clusters; Electronic properties; Vibrational frequencies;
Theoretical investigation of CO adsorption on TM-doped (MgO)12 (TMÂ =Â Ni, Pd, Pt) nanotubes
Keywords: فرکانس ارتعاشی; CO adsorption; TM-doped (MgO)12 nanotubes; Density functional theory; Chemisorption; Electronic properties; Vibrational frequencies;
FT-IR and FT-Raman spectra and vibrational investigation of 4-chloro-2-fluoro toluene using ab initio HF and DFT (B3LYP/B3PW91) calculations
Keywords: فرکانس ارتعاشی; 4-Chloro-2-fluoro toluene; FTRaman; Vibrational frequencies; HF and DFT
Spectroscopic investigation, computed IR intensity, Raman activity and vibrational frequency analysis on 3-bromoanisole using HF and DFT (LSDA/MPW1PW91) calculations
Keywords: فرکانس ارتعاشی; 3-Bromoanisole; LSDA; MPW1PW91; Vibrational frequencies; Density functional theory
Experimental IR and Raman spectra and quantum chemical studies of molecular structures, conformers and vibrational characteristics of nicotinic acid and its N-oxide
Keywords: فرکانس ارتعاشی; Molecular geometries; Atomic charges; Vibrational Frequencies; Thermodynamics function; Nicotinic acid; Nicotinic-N-oxide
FT-IR and FT-Raman, UV spectroscopic investigation of 1-bromo-3-fluorobenzene using DFT (B3LYP, B3PW91 and MPW91PW91) calculations
Keywords: فرکانس ارتعاشی; 1-Bromo-3-fluorobenzene; Bruker IFS; HOMO-LUMO; Vibrational frequencies; Standard entropies; Standard enthalpy;
Vibrational spectroscopy (FT-IR and FT-Raman) investigation, and hybrid computational (HF and DFT) analysis on the structure of 2,3-naphthalenediol
Keywords: فرکانس ارتعاشی; 2,3-Naphthalenediol; HOMO–LUMO; Frontier molecular orbital energies; Vibrational frequencies; HF and DFT
Vibrational spectroscopy [FTIR and FTRaman] investigation, computed vibrational frequency analysis and IR intensity and Raman activity peak resemblance analysis on 4-chloro 2-methylaniline using HF and DFT [LSDA, B3LYP and B3PW91] calculations
Keywords: فرکانس ارتعاشی; 4-Chloro-2-methylaniline; Vibrational frequencies; LSDA; B3LYP; B3PW91; Molecular interactions
Ab initio study on the formation of triiodide CT complex from the reaction of iodine with 2,3-diaminopyridine
Keywords: فرکانس ارتعاشی; 2,3-Diaminopyridine; Iodine; Charge transfer; Polyiodide; Computational studies; Vibrational frequencies
Electronic structure and vibrational frequencies in dehydroacetic acid (DHA) transition-metal complexes: A DFT study
Keywords: فرکانس ارتعاشی; Dehydroacetic acid; DFT analysis; Coordination chemistry; Transition-metal; Vibrational frequencies; Electronic spectra;
FTIR and FTRaman spectra, assignments, ab initio HF and DFT analysis of 4-nitrotoluene
Keywords: فرکانس ارتعاشی; 4-Nitrotoluene; FTRaman; Vibrational frequencies; Ab initio; DFT; NO2 and CH3 groups