Keywords: انحرافی; Helmholtz free energy; Vibrational properties; Anharmonicity; TDEP; SCAILD; Thermodynamic integration; VACF;
مقالات ISI انحرافی (ترجمه نشده)
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Keywords: انحرافی; Heat capacity; Density of states; High temperature superconductors; Anharmonicity; Born-Mayer-Huggins potential; Green's function;
Keywords: انحرافی; Partition functions; Ro-vibrational coupling; Anharmonicity; Bounded molecules; Integration of momenta; Molecular simulations;
Keywords: انحرافی; Collapse and revival; Anharmonicity; Nonlinearity; Semiclassical approximation; Optical lattice;
Keywords: انحرافی; Ultrananocrystalline diamond; Raman spectroscopy; Anharmonicity; Phonon; High pressure;
Keywords: انحرافی; Anharmonicity; Gold; EXAFS; Cumulant; Debye-waller factor;
Keywords: انحرافی; Hexagonal boron nitride; Strain-fluctuation; Molecular dynamics; Ripples; Anharmonicity; Elastic constants;
Keywords: انحرافی; Lattice vibrations; Anharmonicity; Intrinsic localized mode
Keywords: انحرافی; Molecular dynamics; Taylor series; Anharmonicity; Lennard–Jones; Specific heat; Thermal conductivity
Keywords: انحرافی; Metallic thin films; Thermodynamic properties; Specific heats; Anharmonicity; Statistical moment method;
Keywords: انحرافی; Infrared; Near-infrared; Anharmonicity; Hydrogen-bonding; Monohydroxy alcohols; Structural isomers
Keywords: انحرافی; Metals; Nanostructures; Surfaces; Interfaces; Anharmonicity; Thermodynamic properties;
Keywords: انحرافی; Mode lifetime; Monte Carlo; Liouvillian; Anharmonicity;
Effects of intermolecular interactions on absorption intensities of the fundamental and the first, second, and third overtones of OH stretching vibrations of methanol and t-butanolâd9 in n-hexane studied by visible/near-infrared/infrared spectroscopy
Keywords: انحرافی; Near-infrared spectroscopy; NIR; Hydrogen bond; Overtones; Anharmonicity; IR; Alcohol;
Cryosolution infrared study of hydrogen bonded halothane acetylene complex
Keywords: انحرافی; FTIR cryospectroscopy; Halothane; Acetylene; H - bond; Ab initio calculations; Anharmonicity;
Anharmonicity of the vibrational modes of phase-change materials: A far-infrared, terahertz, and Raman study
Keywords: انحرافی; Phonons; Anharmonicity; IR; Raman; THz; Phase-change materials;
Hydrostatic pressure and temperature effect on the Raman spectra of the molecular crystal 2-amine-1,3,4-thiadiazole
Keywords: انحرافی; 2-Amine-1,3,4-thiadiazole; Vibrational assignments; Temperature and pressure dependence on the Raman spectra; Anharmonicity; Phase transitions; DFT calculations;
Pressure and temperature dependence of EXAFS Debye-Waller factor of platinum
Keywords: انحرافی; Anharmonicity; Pressure; Platinum; EXAFS; Debye-Waller factor;
Computational study of the vibrational spectroscopy properties of boron-hydrogen compounds: Mg(B3H8)2, CB9H10â and CB11H12â
Keywords: انحرافی; Boron-hydrogen species; IR; Raman; Vibrational frequencies; Anharmonicity; Density functional theory;
Conformational origin of temperature changes in the IR spectrum of isoflurane. A cryosolution and ab initio study
Keywords: انحرافی; FTIR cryospectroscopy; Isoflurane; Anharmonicity; ab initio calculations; Conformation;
Raman study of coupled electronic and phononic excitations in LuB12
Keywords: انحرافی; Inelastic light scattering; Electron-phonon interactions; Anharmonicity; Rare earth alloys and compounds;
DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations
Keywords: انحرافی; Anharmonicity; Phonon; Linewidth; Frequency shift; Molecular dynamics;
Structural stability and phonon anharmonicity of Y2MoO6: Raman spectroscopic and XRD studies
Keywords: انحرافی; Optical materials; High pressure; Raman spectroscopy; Anharmonicity; Grüneisen parameter;
An exceptionally-high diffraction quality dodecaboride LUB12: Growth and single-crystal structure
Keywords: انحرافی; Superconductors; Crystal growth; Anharmonicity; Crystal structure; Electron density; X-ray diffraction; ED; electron (charge) density;
The ratios of partition functions at different temperatures - Sensitivity to potential energy shape II
Keywords: انحرافی; Equilibrium constant; Partition functions; Potential energy curve; Path integral Monte Carlo; Diatomic molecules; Anharmonicity; Inflection point;
Lattice dynamics and anharmonicity of CaZrF6 from Raman spectroscopy and ab initio calculations
Keywords: انحرافی; Thermal expansion; Raman spectroscopy and scattering; Lattice dynamics; Anharmonicity
Comparative Raman spectroscopic study of phase stability and anharmonic effects in AZr2(PO4)3 (A = K, Rb and Cs)
Keywords: انحرافی; Raman spectroscopy; Anharmonicity; NASICON family; Phase transition
Electrical and thermal conductivities of rapidly crystallized Cu-Zr alloys: The effect of anharmonicity
Keywords: انحرافی; Cu-Zr alloys; Glass-forming ability; Electrical conductivity; Thermal conductivity; Magnetic susceptibility; Anharmonicity
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: انحرافی; Boron-hydrogen species; 11B and 1H NMR chemical shifts; Vibrational frequencies; Anharmonicity; Density functional theory
Effect of temperature on the low-frequency Raman spectra of two polymorphs of 4-bromobenzophenone
Keywords: انحرافی; 4-Bromobenzophenone; Anharmonicity; Low-frequency Raman spectra; Polymorphism;
Lattice thermal conductivity of NiTiSn half-Heusler thermoelectric materials from first-principles calculations
Keywords: انحرافی; Thermoelectric; Umklapp; DFT; Phonons; Life time; Relaxation time; Mean free path; Anharmonicity; Heusler compounds;
Anharmonicity and local lattice distortion in strained Ge-dilute Si1−xGex alloy
Keywords: انحرافی; Anharmonicity; Local lattice distortion; Substrate effect; Strain relaxation mechanism; Si1−xGex alloy
Temperature dependent Raman spectra of CsCdBr3 and CsCdCl3 crystals
Keywords: انحرافی; Raman spectra; CsCdCl3; CsCdBr3; Anharmonicity;
Relaxation dynamics and fragility during liquid-glass transitions of poly(propylene glycol)s
Keywords: انحرافی; Fragility; Glass transition; Propylene glycol; Thermal expansion; Anharmonicity; VFT; Vogel-Fulcher-Tammann; PG; propylene glycol; PPG; poly propylene glycol; MDSC; temperature modulated differential scanning calorimetry; FWHM; full width at half-maxi
FTIR and Raman spectra of CH(D)FClCF2OCHF derivatives of enflurane. Experimental and ab initio study
Keywords: انحرافی; Enflurane; IR and Raman spectra; Anharmonicity; Ab initio calculations; Conformation; H bond;
Tautomerism, conformational analysis, and spectroscopy studies of 3-bromo-pentane-2,4-dione
Keywords: انحرافی; 3-Bromo-acetylacetone; Intramolecular hydrogen bond; Vibrational spectra; Density Functional Theory; Anharmonicity; Tautomerism
An ab initio investigation into the elastic, structural and electronic properties of MoS2 nanotubes
Keywords: انحرافی; MoS2 nanotube; Elastic and structural properties; Anharmonicity; Band gap; Density functional theory
Elucidating the Davydov-coupling mechanism in hydrogen bond dimers: Experimental and theoretical investigation of the polarized IR spectra of 3-thiopheneacetic and 3-thiopheneacrylic acid crystals.
Keywords: انحرافی; Infrared spectroscopy; X-ray diffraction; Crystal structure; Anharmonicity; Optical properties
Frequencies and absorption intensities of the fundamental and the first overtone of NH stretching vibrations of pyrroleacetylene and pyrroleethylene complexes studied by density-functional-theory calculation
Keywords: انحرافی; DFT calculation; Hydrogen bonds; Absorption intensity; Overtone; Anharmonicity
Anharmonic partition functions for polyatomic thermochemistry
Keywords: انحرافی; Anharmonicity; Density of states; Partition function; Quantum chemistry; Thermochemistry
Quantum fluctuation and vibrational dynamics of aqueous Cu+ and Ag+ clusters
Keywords: انحرافی; Ring polymer molecular dynamics; Aqueous Cu+ and Ag+ clusters; Path integral simulation; Anharmonicity;
Origin of the large anharmonicity in the phonon modes of LiBH4
Keywords: انحرافی; Inelastic neutron scattering; Raman spectroscopy; Infrared spectroscopy; Complex hydride; Anharmonicity; Density functional theory;
Elastic properties of MgSiO3-perovskite under lower mantle conditions and the composition of the deep Earth
Keywords: انحرافی; lower mantle; perovskite; elastic properties; first principles; anharmonicity; pyrolite;
Anomalous temperature dependency of the Anderson–Grüneisen parameters in high ionic conductors
Keywords: انحرافی; Anderson–Grüneisen parameter; Anharmonicity; Superionic conductors
Raman spectroscopic study of phase stability and anharmonicity in Bi12TiO20
Keywords: انحرافی; Raman spectroscopy; Anharmonicity; High pressure; Phonons
Interpreting the near-infrared reflectance of a series of perylene pigments
Keywords: انحرافی; Pigments; Solar absorption; Near-infrared reflectance; Anharmonicity; Overtone; Combination mode
The nature of anharmonicity and anomalous piezoelectric properties of ferroelectric SbSBr crystal
Keywords: انحرافی; Soft mode; Anharmonicity; SbSBr crystal; Phase transition; Piezoelectric modulus;
An ab initio study on the insertion of radon atoms into hypohalous acids
Keywords: انحرافی; Noble-gas hydride; Ab initio; Anharmonicity; Bonding; Transition state; Localized molecular orbital energy decomposition analysis (LMO-EDA)
Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case
Keywords: انحرافی; Vibrational spectroscopy; Computational spectroscopy; IR intensities; Anharmonicity; VPT2; DFT
Investigations of methyl lactate in the presence of reverse micelles by vibrational spectroscopy and circular dichroism
Keywords: انحرافی; Methyl lactate; Sodium bis(2-ethylhexyl)sulfosuccinate (AOT); Reverse micelles; VCD; NIR; Anharmonicity;