Keywords: طیف IR; PLS-DA; Replicates; Data splitting; Model validation; IR spectrum; Forensic science;
مقالات ISI طیف IR (ترجمه نشده)
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Keywords: طیف IR; IR spectrum; Agave fiber; Hydrogen bond energy; Hydrogen bond distance; Crystillinity; Intermolecular/intramolecular chains;
Keywords: طیف IR; The Annals of the Joseon Dynasty; Beeswax; Korean traditional paper; IR spectrum; HTGC/MS
Keywords: طیف IR; Titanium implant; Collagen type I; IR spectrum; Amide I mode; Density functional theory calculation
Keywords: طیف IR; First principle calculations; Conformational search; Global minimum; IR spectrum; Rotational constant; Dipole moment;
Superoleophilic and under-oil superhydrophobic organogel coatings for oil and water separation
Keywords: طیف IR; Superhydrophobic; Thin film; Organogel; Coating; Separation; Oil and water; Intrusion pressure; IR Spectrum; Absorbance; Flow; Superoleophilic; Mesh;
Effects of data pre-processing methods on classification of ATR-FTIR spectra of pen inks using partial least squares-discriminant analysis (PLS-DA)
Keywords: طیف IR; Data preprocessing; IR spectrum; PLS-DA; Forensic science;
Experimental and theoretical studies of the molecular structure of 7-Methyl-3-[(3-methyl-3-mesityl-cyclobutyl]-5-phenyl-5H-thiazolo[3,2-α]pyrimidine-6-carboxylic acid ethyl ester
Keywords: طیف IR; X-ray; DFT and HF calculation; B3LYP; IR spectrum;
Polymorphism of anhydrous cadmium oxalate CdC2O4
Keywords: طیف IR; Cadmium oxalate; Thermal decomposition; Powder diffraction; Crystal structure; Rietveld refinement; Non-close-packed meta-stable phases; IR spectrum;
Electronic structure, FT-IR analysis and nematic behaviour studies of para-methoxybenzylidine p-ethylaniline: Ab-initio and DFT approach
Keywords: طیف IR; Nematic liquid crystal; PES; MEP; HOMO; LUMO; IR spectrum; Interaction energy;
SO2 interference on separation performance of amine-containing facilitated transport membranes for CO2 capture from flue gas
Keywords: طیف IR; SO2; Facilitated transport membrane; Membrane stability; CO2 permeance; IR spectrum;
Phase transition, thermodynamics properties and IR spectrum of α- and γ-RDX: First principles and MD studies
Keywords: طیف IR; RDX; First principles; MD; Phase transition; Thermodynamics properties; IR spectrum;
Structural flexibility of the sulfur mustard molecule at finite temperature from Car-Parrinello molecular dynamics simulations
Keywords: طیف IR; Sulfur mustard; Mustard gas; Bis(2-chloroethyl) sulfide; Yperite; S-LOST; Car-Parrinello molecular dynamics; Density functional theory; IR spectrum;
Comparative pharmacognosy of Pyrrosia petiolosa and Pyrrosia davidii
Keywords: طیف IR; Comparative pharmacognosy; HPLC fingerprint; IR spectrum; Phytochemical studies; Pyrrosia davidii; Pyrrosia petiolosa
Infrared molar absorption coefficient of H2O stretching modes in SiO2
Keywords: طیف IR; Water; SiO2; Absorption coefficient; IR spectrum; Silanol;
Density Functional Theoretical Study on 5,5′-azotetrazolate Nonmetallic Salts
Keywords: طیف IR; 5,5′-Azotetrazolate nonmetallic salt; Density functional theory; Structure; IR spectrum; Stability
Reinvestigation of L-tryptophan picrate: Establishment of the existence of the L-tryptophan L-tryptophanium dimeric cation
Keywords: طیف IR; L-tryptophan picrate; Structure; IR spectrum; Dimeric cation
The FTIR spectra of substituted tetraoxa[8]circulenes and their assignments based on DFT calculations
Keywords: طیف IR; Tetraoxa[8]circulenes; DFT calculations; IR spectrum; Symmetry point group; Benzene; Naphthalene; Furan
FTIR studies of adsorption and photocatalytic decomposition under UV irradiation of dimethyl sulfide on calcium hydroxyapatite
Keywords: طیف IR; Calcium hydroxyapatite; IR spectrum; Dimethyl sulfide; Photocatalytic decomposition; UV irradiation
Synthesis, crystal structure and characterization of a new compound, Li3NaBaB6O12
Keywords: طیف IR; Li3NaBaB6O12; Crystal structure; IR spectrum; UV–vis–NIR diffuse–reflectance spectrum; Band structures
Combined experimental and theoretical studies on the vibrational spectra of 2-quinolinecarboxaldehyde
Keywords: طیف IR; 2-Quinolinecarboxaldehyde; IR spectrum; Raman spectrum; Normal modes; HF; DFT
Theoretical and experimental investigation of the interactions between [emim]Ac and water molecules
Keywords: طیف IR; B3LYP calculations; IR spectrum; Interaction; [emim]Ac; Water
First transuranium mixed-ligand polyoxometalate complex
Keywords: طیف IR; Neptunium; X-ray diffraction; Crystal structure; IR spectrum; Electron spectrum; Polyoxometalate
Synthesis, crystal structure and optical properties of Li2Cu5(PO4)4
Keywords: طیف IR; Lithium copper phosphate; Single crystal structure; Three-dimensional framework; IR spectrum;
Enhanced localization of tunneling of the NH3 umbrella mode in nano-cage fullerene
Keywords: طیف IR; IR spectrum; Ammonia vibration-inversion mode; Interaction potential energy; C60 fullerene; Encapsulation;
A DFT study of the structural units in SBA-15 mesoporous molecular sieve
Keywords: طیف IR; SBA-15 mesoporous molecular sieve; Silica ring; Density functional theory; Model cluster; IR spectrum;
Geometrical structures and vibrational spectroscopy of medium-sized neutral Aun (n=17–26n=17–26) clusters
Keywords: طیف IR; Gold cluster; Geometry; IR spectrum; Density-functional calculation
Experimental and theoretical study of the conformational, vibrational and magnetic properties of 4,6-di-O-acetyl-2,3-dideoxy-d-threo-hex-2-enopyranosyl ethanesulfonamide
Keywords: طیف IR; IR spectrum; NMR spectrum; DFT calculations; N-Glycosyl sulfonamides
Infrared spectrum and STM images of cyclohexene-2-ethanamine: First principle investigation
Keywords: طیف IR; Cyclohexene-2-ethanamine; Plane wave; IR spectrum; STM images; DFPT;
Growth and characterization of a new metal-organic nonlinear optical bis (thiourea) cadmium zinc chloride single crystals
Keywords: طیف IR; Growth from solution; Metal-organic; X-ray diffraction; Nonlinear optical crystal; IR spectrum
Experimental and quantum chemical study on the IR, UV and electrode potential of 6-(2,3-dihydro-1,3-dioxo-2-phenyl-1H-inden-2-yl)-2,3-dihydroxybenzaldehyde
Keywords: طیف IR; Electrode potentials; Cyclic voltammetry; Quinone; DFT; Chemometrics; IR spectrum; UV spectrum
Vibrational and theoretical studies of a sesquiterpene lactone, 11αH-dihydrozaluzanin E
Keywords: طیف IR; Microliabum; Liabum; Liabeae; 11αH-Dihydrozaluzanin E; DFT; Ab initio; IR spectrum; NMR;
Infrared and ab initio studies of conducting molecules: 2,5-Diamino-3,6-dichloro-1,4-benzoquinone
Keywords: طیف IR; Molecular conductors; Ab initio calculation; Geometry optimization; IR spectrum; Vibrational frequencies; Fundamental frequencies
Electronic, epr and magnetic studies of Co(II), Ni(II) and Cu(II) complexes with thiosemicarbazone (L1) and semicarbazone (L2) derived from pyrole-2-carboxyaldehyde
Keywords: طیف IR; Anti HIV; Molar conductance; IR spectrum;
DFT study on two isomers of molecule C24H16: Two hexaprismanes linked by four carbon-carbon single bonds
Keywords: طیف IR; Hexaprismane; DFT; IR spectrum; Enthalpy of formation; The strain energy;
IR spectra of manganese oxides with either layered or tunnel structures
Keywords: طیف IR; Layered manganese oxide; Tunnel manganese oxide; Hydrothermal soft treatment; IR spectrum; Acid treatment
Structures and properties of metal-free and copper tetrakis(thiadiazole) porphyrazine and metal-free tetrakis(selenodiazole) porphyrazine based on density functional theory calculations
Keywords: طیف IR; Tetrakis(thiadiazole) porphyrazine; Tetrakis(selenodiazole) porphyrazine; UV-vis spectrum; IR spectrum; Density functional theory (DFT) calculations;
FT-IR and NMR investigation of 1-phenylpiperazine: A combined experimental and theoretical study
Keywords: طیف IR; 31.15.Ar; 31.15.Ew; 33.20.Ea; 33.20.Tp; 33.25.+k1-Phenylpiperazine; IR spectrum; NMR spectra; HF; DFT
Structural and spectroscopic characterization of bis(thiosaccharinato)bis(benzimidazole)cadmium(II)
Keywords: طیف IR; Cd(II); Thiosaccharinato/benzimidazole complex; Crystal structure; IR spectrum
Calculation of standard electrode potential of half reaction for benzoquinone and hydroquinone
Keywords: طیف IR; Benzoquinone (BQ); Hydroquinone (BQH2); HF; DFT; IR spectrum; Cyclic voltammetry; Standard electrode potential
Structure of synthetic calcium hydroxyapatite particles modified with pyrophosphoric acid
Keywords: طیف IR; Calcium hydroxyapatite; Pyrophosphoric acid; Surface modification; IR spectrum; Surface POH group;
Microstructures and IR spectra of long amorphous SiO2/Si nanowires
Keywords: طیف IR; 60; 61.82.Rx; Amorphous SiO2/Si nanowires; Thermal gradient evaporation method; IR spectrum;
Molecular structure and vibrational spectra of melamine diborate by density functional theory and ab initio Hartree-Fock calculations
Keywords: طیف IR; Melamine diborate; IR spectrum; DFT; HF; Vibrational assignment; Triazine ring;
Effect of chemical modification on dye adsorption capacity of peanut hull
Keywords: طیف IR; Chemical modification; Dye adsorption; Peanut hull; IR spectrum; XRD;
Structural and vibrational study of a new organic hydrogen sulfate
Keywords: طیف IR; Crystal structure; Organic sulfate; IR spectrum; Semi-empirical; MNDO-PM3;
Structural and spectral studies of an iron(III) complex [Fe(Pranthas)2][FeCl4] derived from 2-acetylpyridine-N(4), N(4)-(butane-1, 4-diyl) thiosemicarbazone (HPranthas)
Keywords: طیف IR; Iron(III) complex; Thiosemicarbazone; Single crystal X-ray diffraction; Mössbauer spectrum; EPR spectrum; IR spectrum;
Investigation of 4â²-n-alkyl-4-cyanobiphenyls structure features by IR spectroscopy methods
Keywords: طیف IR; IR spectrum; Conformer; Simulation; Normal vibration; Phase transition; Conformational composition; Structure; Intermolecular interaction;
Density-functional theory and ab initio Hartree–Fork studies on the structural parameters and chemical activity of the free radicals generated by benzoquinone and hydroquinone
Keywords: طیف IR; DFT; HF; IR spectrum; Benzoquinone; Hydroquinone; Free radicals; Chemical activity
Density-functional theory studies on standard electrode potentials of half reaction for l-adrenaline and adrenalinequinone
Keywords: طیف IR; l-Adrenaline; Adrenalinequinone; DFT; IR spectrum; Cyclic voltammetry; Standard electrode potential