Keywords: فرکانس ارتعاشی; 1H NMR; Non-covalent interactions; Hydrogen bonding; NBO; NCI-RDG surfaces; Vibrational frequency; Electron density differences maps;
مقالات ISI فرکانس ارتعاشی (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: فرکانس ارتعاشی; 1H NMR; Vibrational frequency; NCI-RDG surfaces; Electrostatic potential; Hydrogen bonding; Electrochemical stability;
Keywords: فرکانس ارتعاشی; Butyl acrylate; Vibrational frequency; Ab initio; DFT; Conformation;
Computational insights into reduction of the Phillips CrOx/SiO2 catalyst by ethylene and CO
Keywords: فرکانس ارتعاشی; Phillips catalyst; Chromium oxide; Silica; Reduction; Ethylene; Induction period; Carbon monoxide; Mechanism; DFT; Vibrational frequency;
Effect of alkyl group of 1-alkanol on molecular interactions of ethanoic acid mixtures: FT-IR spectroscopic and volumetric studies
Keywords: فرکانس ارتعاشی; Excess volume; Excess isentropic compressibility; Redlich-Kister; FT-IR; Vibrational frequency;
Modeling protic dicationic ionic liquids based on quaternary ammonium, imidazolium or pyrrolidinium cations and bis(trifluoromethanesulfonyl)imide anion: Structure and spectral characteristics
Keywords: فرکانس ارتعاشی; Protic ionic liquids; Hydrogen bonding; NBO; Vibrational frequency; 1H NMR; Noncovalent interactions; Electron density differences maps;
The investigation of adsorption and dissociation of H2O on Li2O (111) by ab initio theory
Keywords: فرکانس ارتعاشی; Lithium oxide; Surface; Adsorption; Dissociation; Vibrational frequency;
Crystal structure, vibrational spectra, optical and DFT studies of bis (3-azaniumylpropyl) azanium pentachloroantimonate (III) chloride monohydrate (C6H20N3)SbCl5·Cl·H2O
Keywords: فرکانس ارتعاشی; Crystal structure; Vibrational frequency; DFT; HOMO-LUMO; Optical absorption;
Microencapsulation of kenaf seed oil by co-extrusion technology
Keywords: فرکانس ارتعاشی; Microencapsulated kenaf seed oil; Flow rate; Vibrational frequency; Drying method; Shell formulation; Microencapsulation efficiencyHMP, high methoxyl pectin; MKSO, microencapsulated kenaf seed oil; SF, sphericity factor; MEE, microencapsulation efficiency
Molecular structures, charge distributions, and vibrational analyses of the tetracoordinate Cu(II), Zn(II), Cd(II), and Hg(II) bromide complexes of p-toluidine investigated by density functional theory in comparison with experiments
Keywords: فرکانس ارتعاشی; Transition metal halide complexes; p-toluidine; DFT; Molecular geometry; Charge distribution; Vibrational frequency
Mononuclear gallium (III) complexes based on salicylaldoximes: Theoretical study of structures, topological and NBO analysis of hydrogen bonding interactions involving O-H···O bonds
Keywords: فرکانس ارتعاشی; Intramolecular hydrogen bond; The Bader theory; NBO; Vibrational frequency; Salicylaldoxime;
MM and QM: Conformational and vibrational spectra analysis of 2-hydroxyethyl acrylate
Keywords: فرکانس ارتعاشی; 2-Hydroxyethyl acrylate; Vibrational frequency; DFT; Conformation; PED; Infrared
Structures and vibrational spectra of Ti-MWW zeolite upon adsorption of H2O and NH3: A density functional theory study
Keywords: فرکانس ارتعاشی; Density functional theory; Titanosilicate; Coordination; Vibrational frequency; Infrared spectroscopy
First-principle investigation of thiophene adsorption on TM (Ni/Co/Mn)-doped (ZnO)15 nanotube
Keywords: فرکانس ارتعاشی; Density functional theory; Thiophene; TM-doped (ZnO)15 nanotube; Electronic structure; Vibrational frequency;
FT-IR and FT-Raman spectra of 2-hydroxyethyl methacrylate – A conformational and vibrational analysis
Keywords: فرکانس ارتعاشی; 2-Hydroxyethyl methacrylate; Vibrational frequency; DFT; Conformation; Spectra
Characterization of structure and dynamics of the solvated indium(III) ion by an extended QM/MM molecular dynamics simulation
Keywords: فرکانس ارتعاشی; Indium(III) ion; Hydration structure; Vibrational frequency; Ligand exchange processes; Associative interchange (Ia) mechanism; Structure-making effect;
Quantum mechanical investigations on the role of C-terminal residue in influencing the structural features of dipeptides containing N-terminal proline
Keywords: فرکانس ارتعاشی; Proline; Dipeptide; Dipeptide–water complex; Solvation effects; Vibrational frequency; HOMO–LUMO energy gap
Quantum mechanics based classical molecular dynamics study of water adsorption on (001) SrMO3 surfaces (MÂ =Â Ti, Zr)
Keywords: فرکانس ارتعاشی; Classical molecular dynamics; SrTiO3; SrZrO3; Crystal surface; Water adsorption; Vibrational frequency;
A molecule containing a stable carbon atom with all four bonds directed toward the same side of the nucleus
Keywords: فرکانس ارتعاشی; Carbon atom with all four single bonds directed toward the same side of the nucleus; An isomer of dodecahedrane H@C20H19; B3LYP/6-311+G(d,p); Vibrational frequency; Heat of formation;
Structure and binding energies of halogenated hydroxymethoxy radical-water hydrogen-bonded complexes: HOC(X)(Y)O·nH2O (n = 0, 1, 2 and X, Y = H/F/Cl)
Keywords: فرکانس ارتعاشی; Hydroxymethoxy radical-water complexes; Structure; Hydrogen bonding; Binding energy; Vibrational frequency; Cooperative effect;
Molecular structure, electronic property and vibrational spectroscopy of C24–glycine and Gd@C24–glycine complexes
Keywords: فرکانس ارتعاشی; C24–glycine; Dissociation energy; HOMO–LUMO gap; VIE and VEA; Vibrational frequency
Sequential adjacent Si dimer dechlorination mechanism of perchloroethylene adsorption on Si(1Â 0Â 0) with temperature evolution
Keywords: فرکانس ارتعاشی; Perchloroethylene; Si(1Â 0Â 0); Sequential dechlorination; Thermal evolution; Ionization energy; Vibrational frequency;
Ab initio electronic structure investigation of protonated mixed rare gas dimers [NeHHe]+, [ArHHe]+ and [ArHNe]+
Keywords: فرکانس ارتعاشی; Protonated rare gas dimers; Binding energy; Vibrational frequency; Coupled cluster method;
Energetic and vibrational assignment of tautomerizm of (Hydroxyphosphino)silanethione: A theoretical study
Keywords: فرکانس ارتعاشی; Activation barrier; Tautomerizm; Vibrational frequency; Bond critical point; NBO;
Synthesis, X-ray structural, characterization, NBO and HOMO–LUMO analysis using DFT study of 4-methyl-N-(naphthalene-1-yl)benzene sulfonamide
Keywords: فرکانس ارتعاشی; X-ray diffraction; Density functional theory; Vibrational frequency; HOMO–LUMO analysis
DFT study on structural, electronic, and vibrational properties of the highest oxygenated fullerene C24O12
Keywords: فرکانس ارتعاشی; Oxygenated fullerene; C24O12; B3LYP/6-31G(d); Vibrational frequency;
Synthesis, characterization, crystal structure and DFT studies on 1′,3′-dihydrospiro[fluorene-9,2′-perimidine]
Keywords: فرکانس ارتعاشی; Synthesis; Crystal structure; Vibrational frequency; Electronic absorption spectra; DFT
Properties of strong-coupling magnetopolaron in quantum rods
Keywords: فرکانس ارتعاشی; Quantum rods; Magnetopolaron; Vibrational frequency; Linear combination operator
The effect of ring annelation to benzene on cation-π interactions: DFT study
Keywords: فرکانس ارتعاشی; Cation-π interactions; Ring annelation; Density functional theory; Vibrational frequency; Charge transfer
X-ray crystallography characterization, vibrational spectroscopy, NMR spectra and quantum chemical DFT/HF study of N,N′-di(2-methoxyphenyl)formamidine
Keywords: فرکانس ارتعاشی; N,N′-Di(2-methoxyphenyl)formamidine; Synthesis; Crystal structure; Vibrational frequency; NMR; DFT
Medium effect on the equilibrium geometries, vibrational frequencies and solvation energies of sulfanilamide
Keywords: فرکانس ارتعاشی; Solvent effect; Sulfanilamide; Polarizable continuum model; Vibrational frequency; Solvation free energy;
Chemical origin of red shift of CO stretching vibration in acetone complexes with various metal cations
Keywords: فرکانس ارتعاشی; Organometallic ion complex; Electron density redistribution; Rehybridization; Vibrational frequency;
Quantum-chemical calculations on isomers of C5O
Keywords: فرکانس ارتعاشی; Density functional theory (DFT); Time-dependent density functional theory (TD-DFT); Vibrational frequency; Carbon monoxides; Spectroscopic constants;
Structures, vibrational frequencies, and electron affinities of SF5On/SF5Onâ (n = 1-3)
Keywords: فرکانس ارتعاشی; Vibrational frequency; Electron affinity; Density functional theory;
DFT study of electronic properties, structure and spectra of aryl diazonium cations
Keywords: فرکانس ارتعاشی; Aryl diazonium cations; Vibrational frequency; Density functional theory; Meerwein reaction;
Laser spectroscopy of the AË2Aâ²Â â XË2Aâ²â² system for the HSO radical
Keywords: فرکانس ارتعاشی; HSO; DSO; AË state; Excited state; High resolution; LIF; Rotational constant; Vibrational frequency; Dispersed fluorescence;
Synthesis, characterization, crystal structure and ab initio studies on 5-ethoxycarbonly-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine
Keywords: فرکانس ارتعاشی; Synthesis; Crystal structure; Vibrational frequency; Electronic absorption spectra; Ab initio calculation;
Adsorption characteristics of atomic nitrogen on ruthenium surfaces
Keywords: فرکانس ارتعاشی; Ru surface; Nitrogen; Surface adsorption; Vibrational frequency; Adatom;
Spectroscopic, quantum chemical DFT/HF study and synthesis of [2.2.1] hept-2â²-en-2â²-amino-N-azatricyclo [3.2.1.02,4] octane
Keywords: فرکانس ارتعاشی; Synthesis; Vibrational frequency; Electronic absorption spectra; NMR; DFT; Ab initio;
Ab initio post-HF study of guanine dimer isomers involving imino forms in gas phase
Keywords: فرکانس ارتعاشی; Guanine dimer; Keto and imino forms; Ab initio MP2 calculation; Vibrational frequency;
Experimental and density functional studies on 4-(3,4-dihydroxybenzylideneamino)antipyrine, and 4-(2,3,4-trihydroxybenzylideneamino)antipyrine
Keywords: فرکانس ارتعاشی; Antipyrine derivative; Vibrational frequency; Thermodynamic property; UV-vis; NLO;
Application of the independent molecule model to elucidate the dynamics of structure I methane hydrate: A third report
Keywords: فرکانس ارتعاشی; Methane hydrate SI; Dynamics; Vibrational frequency; Independent molecule model; Surface water fixed method; Raman spectrum; Hydrogen bond; Bond stretching mode; Thermal ellipsoid
Experimental and theoretical studies on 4-(2,4-dichlorobenzylideneamino)antipyrine and 4-(2,6-dichlorobenzylideneamino)antipyrine
Keywords: فرکانس ارتعاشی; Antipyrine derivative; Vibrational frequency; Thermodynamic property; UV–vis; NLO; DFT
DFT study of structural, electronic, vibrational, and magnetic properties of the chirality cage-like molecule C24O12
Keywords: فرکانس ارتعاشی; Cage-like molecule C24O12; B3LYP/6-31G*; Vibrational frequency; NMR; Chiral molecule;
Chemical origin of blue and red shifts of C-H stretching vibrations in M+âC2H2 (MÂ =Â V, Fe, Co, Ni) and M+âC6H6 (MÂ =Â V, Si, Ni) complexes
Keywords: فرکانس ارتعاشی; Organometallic ion complex; Electron density redistribution; Rehybridization; Vibrational frequency;
Scaling factors for fundamental vibrational frequencies and zero-point energies obtained from HF, MP2, and DFT/DZP and TZP harmonic frequencies
Keywords: فرکانس ارتعاشی; Scaling factor; Vibrational frequency; Zero-point vibrational energy; DZP and TZP basis sets;
Structural, electronic, and magnetic properties of heterofullerene C58Si with odd number of atoms and a near planar tetracoordinate Si atom
Keywords: فرکانس ارتعاشی; Heterofullerene C58Si; B3LYP/6-31G*; Vibrational frequency; NMR; Heat of formation
DFT study of a heterofullerene molecule containing fifty-eight carbon atoms and one sulphur atom
Keywords: فرکانس ارتعاشی; Heterofullerene C58S; B3LYP/6-31Gâ; Vibrational frequency; NMR; Heat of formation;
Structural, electronic, and magnetic properties of two isomers of C40O10 with cage-like structure
Keywords: فرکانس ارتعاشی; Cage-like molecule C40O10; B3LYP/6-31G*; Vibrational frequency; NMR; Heat of formation
Ab initio study of molecular vibrations in the X2Σ+, A2Π, B2Σ+, and C2Σ+ states of CS+ and the vibrational structure in the photoelectron spectrum of CS
Keywords: فرکانس ارتعاشی; Molecular vibration; CS+; Ab initio calculation; Potential energy curve; Vibrational frequency; Photoelectron spectroscopy; CS; Intensity distribution;