Keywords: از ابتدا; Hydrogen storage; Adsorption; Nanotubes; Ab initio;
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Keywords: از ابتدا; Ab initio; Hydrogen bond; Blue shift; Glyoxal; Acrolein; Formaldehyde;
Keywords: از ابتدا; Solid-solution strengthening; DFT; Peierls-Nabarro model; Ab initio; Al alloys;
Keywords: از ابتدا; Ab initio; InGaNAs; Lattice matched; Band structure; Optical properties
Keywords: از ابتدا; Ab initio; Stacking fault energy; Projector augmented wave; Stacking fault density
Keywords: از ابتدا; Collagen; Molecular dynamics; Interactions; Ab initio; Mechanical properties
Keywords: از ابتدا; Neutron drop; Ab initio; Chiral Hamiltonian; No-core shell model; Importance truncation; Coupled cluster
Keywords: از ابتدا; Hydrogen storage; Stone-Wales defect; Graphene; Density functional theory; Ab initio
Keywords: از ابتدا; Ethanol; Quantification; Ab initio; Miniaturized; Hand-held; NIR spectroscopy
Keywords: از ابتدا; Tantalum carbides; Ab initio; Phase stability; Elastic constants; Hardness;
Keywords: از ابتدا; MD simulations; Phenol; Acid-base equilibrium; Homoconjugation complexes; PMF; Ab initio
Keywords: از ابتدا; Lithium bond; Cooperativity; QTAIM; Electrostatic interactions; Ab initio
Keywords: از ابتدا; Lennard–Jones parameters; Transport; Anisotropy; Intermolecular potential; Ab initio; Quantum chemistry
Keywords: از ابتدا; Ammonia storage; Hydrogen storage; Ab initio; Microscopic property;
Keywords: از ابتدا; Hydrogen storage; GCMC simulation; Ab initio; SiNT; CNT; SiCNT;
Keywords: از ابتدا; Butyl acrylate; Vibrational frequency; Ab initio; DFT; Conformation;
Keywords: از ابتدا; Xenon; Oxides; Sulfides; Oxysulfides; Ab initio;
Keywords: از ابتدا; Tensile-strained Ge; In-plane biaxial strain; Electronic properties; Ab initio; Hybrid functional;
Keywords: از ابتدا; Copper dimer; ab initio; DFT; Quadrupole moment; Quadrupole polarizability;
Keywords: از ابتدا; Molecular structure; Dative bonding; Dimerization; Ab initio; Ring strain;
Keywords: از ابتدا; Ab initio; WC; High pressure-high temperature; Structure; Elasticity;
Keywords: از ابتدا; Molecular dynamics; ab initio; Vibrational echo; Hydrogen bonding;
Keywords: از ابتدا; H-bonded complexes; Acetylene; Fluoroform; Matrix isolation; Infrared; Ab initio;
Keywords: از ابتدا; Tautomerism; Electric field; GAPT; Ab initio;
Keywords: از ابتدا; Polypyrrole; Molecularly imprinted polymer; 2-aminobenzimidazole; Voltammetric sensor; Ab initio; Pencil graphite;
Keywords: از ابتدا; Dithiocarbamate; Mercury; Weak interaction; ab initio; AIM
Keywords: از ابتدا; HFE-7200; Hydroxyl radical; Ab initio; Transition state theory; Atmospheric lifetime
Keywords: از ابتدا; Pnicogen bond; Cooperativity; Ab initio; Halogen bond; Lithium bond; NBO
Do amino acids prefer only certain backbone structures? Steering through the conformational maze of l-threonine using matrix isolation infrared spectroscopy and ab initio studies
Keywords: از ابتدا; Threonine; Conformations; Matrix isolation; Ab initio; Computations; Infrared spectroscopy;
Dominant role of orbital splitting in determining cathode potential in O3 NaTMO2 compounds
Keywords: از ابتدا; Ionicity; Cathode potential; Na ion battery; ab initio;
Electric multipole moments of XeCuX (Xâ¯=â¯F, Cl, Br, I)
Keywords: از ابتدا; XeCuX; ab initio; DFT; Electric moments;
H proton intramolecular transformation in OH-OO-isoprene radicals
Keywords: از ابتدا; OH-OO-isoprene radical; Intramolecular transformation; Ab initio; Calculation;
Bogoliubov many-body perturbation theory for open-shell nuclei
Keywords: از ابتدا; Perturbation theory; Many-body theory; Ab initio; Open-shell nuclei;
Measurement of the full excitation spectrum of the 7Li(p,γ)αα reaction at 441 keV
Keywords: از ابتدا; Ab initio; R-matrix; Be8; Radiative decay width; Light nuclei;
Stability of L21 (NiM)2TiAl (M=Co, Fe) in high-entropy alloys
Keywords: از ابتدا; ab initio; L21 phase; Solid solutions; High-entropy alloys; Stability; Elastic constants;
Properties of BiMnO3 and BiMn0.5Nb0.5O3 from ab initio simulations
Keywords: از ابتدا; BMO; ab initio; SIESTA; Low temperature cofired ceramics; LTCC;
Thermodynamic optimization of Si-Zr-N system using Calphad approach coupled with ab initio methods
Keywords: از ابتدا; ab initio; Si-N; Si-Zr-N; Zr5Si3N; Si3N4;
Dopant solubility in ceria: alloy thermodynamics combined with the DFT+U calculations
Keywords: از ابتدا; CeO2; Tb; Solid solution; Solubility; Ab initio; Thermodynamics;
Structural, electronic, elastic, optical and vibrational properties of MAl2O4 (M = Co and Mn) aluminate spinels
Keywords: از ابتدا; Spinels; Ab initio; Density-functional theory; Semiconductors;
Exploring the association of rs10490924 polymorphism with age-related macular degeneration: An in silico approach
Keywords: از ابتدا; ARMS2; Age-related macular degeneration; Rs10490924; In silico; Molecular dynamics; Ab initio;
A computational investigation on the photo-isomerization of 2,4,6-octatriene and its UV-visible spectrum
Keywords: از ابتدا; Photoisomerization; UV-visible spectrum; Ab initio; Dynamics; Conical intersection;
Theoretical study of the low-lying adiabatic states of the NaLi+ molecular ion
Keywords: از ابتدا; Model potential; NaLi+; Ab initio; Adiabatic energies; Molecular spectroscopic constant;
Thermodynamic modeling of the Al-C-Mn system supported by ab initio calculations
Keywords: از ابتدا; Al-C-Mn; κ phase; Partitioning model; Ab initio; CALPHAD;
First principle study of chain termination reactions during Fischer-Tropsch Synthesis on Ï-Fe5C2(010)
Keywords: از ابتدا; Fischer-Tropsch; Iron carbide; Fe-based catalyst; Chain termination; DFT; ab initio;
CALPHAD modeling and ab initio calculations of the Np-U-Zr system
Keywords: از ابتدا; Ab initio; CALPHAD; Np-U-Zr; Actinide; Alloy; Phase diagram;
Ab-initio calculation of the γ-surface and cleavage energy in the B2 FeCo intermetallic compound
Keywords: از ابتدا; γ-surface; Cleavage energy; Ab initio; FeCo; B2 structure;
109Ag-107Ag fractionation in fluids with applications to ore deposits, archeometry, and cosmochemistry
Keywords: از ابتدا; Silver; Silver isotopes; Silver ores; Galena; Ab initio; Solutions; Coins;
Optical properties of B12P2 crystals: Ab initio calculation and EELS
Keywords: از ابتدا; Boron rich solids; Boron subphosphide; EELS; DFT; TDDFT; Ab initio; GW; Electronic structure;
Effect of solutes on the lattice parameters and elastic stiffness coefficients of body-centered tetragonal Fe
Keywords: از ابتدا; Lattice parameters; Elastic constants; Solutes; Iron; Steel; Martensite; Ab initio;
Ab initio 13C NMR and structural studies of the (trifluoromethyl)cyclopentyl carbocations
Keywords: از ابتدا; Trifluoromethyl; Carbocations; Ab initio; μ-hydrido bridged; Hydrogen bonding; GIAO-MP2; 13C NMR;