Keywords: از محاسبه آغاز، همان; Microwave spectroscopy; Ab initio calculation; Hydrogen bond; Supersonic expansion; Molecular cluster;
مقالات ISI از محاسبه آغاز، همان (ترجمه نشده)
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Keywords: از محاسبه آغاز، همان; Yruvic acid; Combustion calorimetry; Transpiration method; Vapor pressure measurements; Enthalpy of formation; Thermodynamic properties; ab initio calculation;
Keywords: از محاسبه آغاز، همان; Helium; BCC tungsten; Ab initio calculation;
Keywords: از محاسبه آغاز، همان; Methane hydrate; Three-phase coexistence; Cage-specific occupancy; Dissociation rate; Molecular dynamic simulation; Ab initio calculation;
Keywords: از محاسبه آغاز، همان; Clinker; Crystal structure; Manganese substitution; Electronic structure; Ab initio calculation;
Keywords: از محاسبه آغاز، همان; Tetrahydrofuran hydrate; Formation; Adsorption; Ab initio calculation;
Keywords: از محاسبه آغاز، همان; High entropy alloys; Ab initio calculation; Monte Carlo simulations; Phase prediction;
Keywords: از محاسبه آغاز، همان; Tungsten; Helium; Spallation nuclides; Ab initio calculation;
Keywords: از محاسبه آغاز، همان; 2D interlinked CNT network; Young's modulus; Fracture; Ab initio calculation; Reaxff force field;
Keywords: از محاسبه آغاز، همان; Ethylcyclohexane; Conformation; H-migration; Ab initio calculation; Kinetic modeling;
Keywords: از محاسبه آغاز، همان; Copper-graphene composite; Defects; Ab initio calculation; Defect recombination;
Keywords: از محاسبه آغاز، همان; Mechanical properties; Ab initio calculation; Band structure; Magnetic properties;
Keywords: از محاسبه آغاز، همان; Antiphase boundary; Cluster expansion; Monte Carlo; Ab initio calculation;
Keywords: از محاسبه آغاز، همان; Semiconductor compounds; Thermoelectric materials; Ab initio calculation; Defects in semiconductors
Keywords: از محاسبه آغاز، همان; Diamond; Micro-/nanoindentation; Mechanical properties; Ion irradiation; Ab initio calculation; Finite element modeling;
Keywords: از محاسبه آغاز، همان; Local magnetic moment; Ab initio calculation; 5f impurity
Keywords: از محاسبه آغاز، همان; Ab initio calculation; Semiconductors; Optical Materials; Superconductor; Optoelectronics; Photonics;
Keywords: از محاسبه آغاز، همان; Ab initio calculation; Liquid sodium; Sodium–water reaction; Solvation potential; Titanium Nanoparticle; Van der Waals forces
Keywords: از محاسبه آغاز، همان; Aluminium grain boundary; Zinc segregation; Intergranular corrosion; Electrode potential shift; Ab initio calculation;
Keywords: از محاسبه آغاز، همان; Sodalite; Zeolite A; β cage; Ab initio calculation; Vibrational spectra
Keywords: از محاسبه آغاز، همان; Ab initio calculation; Electronic structure; Spectroscopic constants; Permanent and transition dipole moment; Dipole polarizability; Vibration-rotation calculation;
Keywords: از محاسبه آغاز، همان; Photo-electron spectroscopy; Auger-electron spectroscopy; X-ray free electron laser; Synchrotron radiation; Chemical shift; Ab initio calculation;
Keywords: از محاسبه آغاز، همان; Ab initio calculation; Transition state; Prins reaction; 1,3-Dioxanes; Formaldehyde oligomers; Alkenes;
Keywords: از محاسبه آغاز، همان; Configuration determination; Ab initio calculation; Conformation analysis; Natural product; NMR/CD spectroscopy; Endangered species;
Electronic structure with the calculation of the rovibrational, and dipole moments of the electronic states of the NaBr and KBr molecules
Keywords: از محاسبه آغاز، همان; Ab initio calculation; Electronic structure; Spectroscopic constants; Potential energy curves; Dipole moments; Franck-Condon factor; Rovibrational calculation;
Temperature dependence of NiTi martensite structures: Density functional theory calculations
Keywords: از محاسبه آغاز، همان; Shape-memory alloys; Nickelâtitanium; Phase transformation; Ab initio calculation;
Pathways of phase transformation in β-phase-stabilized Ï/γ-TiAl alloys subjected to two-step heat treatments
Keywords: از محاسبه آغاز، همان; Titanium aluminides; Phase transformation; Diffusion; Atom probe tomography; Ab initio calculation;
Combination of d10-cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials
Keywords: از محاسبه آغاز، همان; d10-based borate/carbonate systems; ab initio calculation; Changes in nonlinear optical properties;
Luminescence of BaBrI and SrBrI single crystals doped with Eu2+
Keywords: از محاسبه آغاز، همان; Alkali earth halides; Europium; Luminescence; Optical spectroscopy; Ab initio calculation; Scintillators; BaBrI and SrBrI;
On the atomic model of Guinier-Preston zones in Al-Mg-Si-Cu alloys
Keywords: از محاسبه آغاز، همان; Aluminum alloys; GP zone; Crystal structure; Three-dimensional atom probe (3DAP); Ab initio calculation;
First-principles calculations of thermal properties of the mechanically unstable phases of the PtTi and NiTi shape memory alloys
Keywords: از محاسبه آغاز، همان; Ab initio calculation; Shape memory alloys; Thermodynamic modeling; Phonon instability;
Electronic, bonding, linear, and nonlinear optical properties of Na2MGe2Q6 (M=Cd, Zn, Hg; Q=S, Se), Na2ZnSi2S6, and Na2ZnSn2S6 two metal-mixed chalcogenide compounds: Insights from an ab initio study
Keywords: از محاسبه آغاز، همان; ab initio calculation; Band structure; Bonding analysis; Second harmonic generation;
A new line list for the A2Σ+âX2Î electronic transition of OH
Keywords: از محاسبه آغاز، همان; OH A-X transition; Transition dipole moment function; Line list; ab initio Calculation;
(BN)1/(InN)1, (AlN)1/(InN)1 and (GaN)1/(InN)1 (001) superlattices: An opto-electronic and bonding properties
Keywords: از محاسبه آغاز، همان; Ab initio calculation; Band structure; Bonding properties; Structural relaxation;
Electronic structure, stability, and magnetism of rutile-type ultrathin TiO2 nanotubes
Keywords: از محاسبه آغاز، همان; Ab initio calculation; Ferromagnetism; Intrinsic defect; TiO2 nanotube;
Electronic structure of the BaO molecule with dipole moments and ro-vibrational calculations
Keywords: از محاسبه آغاز، همان; Ab initio calculation; Electronic structure; Spectroscopic constants; Potential energy curves; Dipole moments; Einstein coefficients;
Theoretical electronic structure of the molecules SrX (Xâ¯=â¯Li, Na, K) toward laser cooling study
Keywords: از محاسبه آغاز، همان; Ab initio calculation; Electronic structure; Spectroscopic constants; Potential energy curves; Dipole moments, Franck-Condon factor, and rovibrational calculation;
Ab initio study of energetics and structures of heterophase interfaces: From coherent to semicoherent interfaces
Keywords: از محاسبه آغاز، همان; Steels; Transition metal carbides; Heterophase interface; Interfacial energy; ab initio calculation;
Mechanical alloying and theoretical studies of MnAl(C) magnets
Keywords: از محاسبه آغاز، همان; MnAl(C) alloys; Ferromagnetic phase; Mechanical alloying; Ab initio calculation;
Structural, elastic and electronic properties of typical NdMgT4 (Tâ¯=â¯Co, Ni, Cu) alloys from ab initio calculation
Keywords: از محاسبه آغاز، همان; Magnesium alloy; Mechanical property; Electrical and magnetic properties; Ab initio calculation;
Structural, electronic, dynamic and thermodynamic properties of Zr1-xHfxH2 hydride alloys: A first-principles study based on the virtual crystal approximation
Keywords: از محاسبه آغاز، همان; Metal hydrides; Ab initio calculation; Structural properties; Electronic properties; Vibrational properties; Thermodynamic properties;
Shearing of γ' particles in Co-base and Co-Ni-base superalloys
Keywords: از محاسبه آغاز، همان; Precipitation hardening; Stacking fault ribbon; Dislocation creep; Ab initio calculation; Phase field simulation;
The solvent effects on dimethyl phthalate investigated by FTIR characterization, solvent parameter correlation and DFT computation
Keywords: از محاسبه آغاز، همان; Solvent effects; Dimethyl phthalate; FTIR; Solvent parameter; Ab initio calculation; Hydrogen bond;
Carbonate speciation in depolymerized and polymerized (alumino)silicate glasses: Constraints from 13C MAS and static NMR measurements and ab initio calculations
Keywords: از محاسبه آغاز، همان; Carbon dioxide; Silicate glass; Speciation; NMR; Ab initio calculation;
Energetics of NiTi allotropes under uniaxial compression
Keywords: از محاسبه آغاز، همان; Ab initio calculation; Phase transformation; Shape-memory alloys (SMA); Uniaxial compression;
Prediction of neutral noble gas compounds LiNgF (Ng = Kr, Xe and Rn)
Keywords: از محاسبه آغاز، همان; Noble gas compound; Xenon; Radon; Noble gas-metal bond; Ab initio calculation;
Lattice constant changes leading to significant changes of the spin-gapless features and physical nature in a inverse Heusler compound Zr2MnGa
Keywords: از محاسبه آغاز، همان; Magnetic materials; Ab initio calculation; Band structure; Magnetic properties;
Energy band structure and electronic transport properties of chlorine-doped polyaniline from ab initio calculations
Keywords: از محاسبه آغاز، همان; Polyaniline; Ab initio calculation; Transport properties;
Formation of clathrate cages of sI methane hydrate revealed by ab initio study
Keywords: از محاسبه آغاز، همان; Formation; Clathrate cage; Methane hydrate; ab initio calculation;
Origin of high Coulombic loss during sodiation in Na-Sn battery
Keywords: از محاسبه آغاز، همان; Sodium-ion battery; Sodiation; Phase transition; Electrical resistivity; Ab initio calculation; Pseudogap;