Keywords: از ابتدا; 22Mg; 22Ne; Ab initio; Collectivity; Coulomb excitation;
مقالات ISI از ابتدا (ترجمه نشده)
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Keywords: از ابتدا; Ab initio; Reverse monte carlo; Inverse modeling; Amorphous silicon; Phonons; Specific heat;
Keywords: از ابتدا; Electrostatic potential; Ab initio; QTAIM; NBO; Cooperativity;
Keywords: از ابتدا; Noncovalent interaction; MEP; Tetrel bond; Ab initio; Charge transfer;
Keywords: از ابتدا; Graphene; Ab initio; Hydrodynamic model; (S)TEM; EELS;
Keywords: از ابتدا; ab initio; Reverse monte carlo; Inverse modeling; Amorphous carbon; Phonons;
Keywords: از ابتدا; Ab initio; Oxides; Proton transport; Grain boundaries;
Keywords: از ابتدا; Ab initio; Point defects; Finite temperatures;
Keywords: از ابتدا; ab initio; Adsorption; Hydrogen; Black phosphorus; Magnetic properties;
Keywords: از ابتدا; Inelastic neutron scattering; Vibrational spectroscopy; Ab initio; Infrared spectroscopy; Raman spectroscopy;
Keywords: از ابتدا; Nano/microspheres; Highly cross-linked; Drug peptide; Binding; Ab initio;
Keywords: از ابتدا; Grain boundary engineering; Segregation energy; Cohesion; Polycrystalline stability; General trends; ab initio; Electronic structure;
Keywords: از ابتدا; Lattice parameters; Elastic constants; Solutes; Iron; Steel; Ferrite; Ab initio;
Keywords: از ابتدا; ab initio; Topochemical; Silicane; Transistor; Dirac point;
Keywords: از ابتدا; Dislocations; Helium; Tungsten; Ab initio;
Keywords: از ابتدا; Velocity autocorrelation function; Vibrational density of states; Molecular dynamics; Entropy; Melting; Ab initio; Aluminum;
Keywords: از ابتدا; SiF; Laser cooling; Ab initio;
Keywords: از ابتدا; Thermal neutron scattering; Molecular dynamics; Ab initio;
Positive electrospray ionization ion trap mass spectrometry and ab initio computational studies of the multi-pathway fragmentation of oxoaporphine alkaloids
Keywords: از ابتدا; ab initio; Aporphinoids; CID; ESI-MS; Fragmentation pathway;
Keywords: از ابتدا; Ethyl levulinate; Ethylene; Unimolecular dissociation; Ab initio; Six-center elimination;
Keywords: از ابتدا; Ab initio; Low density; Amorphous carbon; Phonons; Specific heat;
Keywords: از ابتدا; Ï-hole; Ab initio; NBO; Charge transfer; NCI analysis;
Keywords: از ابتدا; Algorithm; Computational method; Structure; Thermodynamic properties; Hindered internal rotation; Ab initio;
Keywords: از ابتدا; Ab initio; Molecular dynamics simulations; Vitreous silica; Thermal expansion; Glass structure; Vibrational properties;
Keywords: از ابتدا; Methane; Absorption; Line intensities; Dipole moments; Ab initio; Databases; High resolution spectra; Instable lines;
Keywords: از ابتدا; Lattice parameters; Elastic constants; Solutes; Iron; Steel; Ferrite; Ab initio;
Keywords: از ابتدا; Thin films; Magnetism; Spintronic; Ab initio;
Keywords: از ابتدا; Process simulation; Lattice kinetic Monte Carlo; Molecular dynamics; Ab initio; Technology computer-aided design; SiGe alloy;
Keywords: از ابتدا; Ab initio; Refractory; High-entropy alloys; Anisotropy; Density of states;
Keywords: از ابتدا; Ab initio; Safety assessment; Alternative method; SEURAT-1; In vitro; In silico;
Keywords: از ابتدا; Apatite; Ab initio; Stable isotope; Isotopic fractionation; Carbonate;
Keywords: از ابتدا; Carbides; Ab initio; Fracture;
Keywords: از ابتدا; Photolysis cross section; Planetary exosphere; Metal oxides; ab initio;
Keywords: از ابتدا; Amino acids ionic liquids; Ab initio; Interaction energies; Solubility; Bio-solubility;
Keywords: از ابتدا; Ab initio; Molecular dynamics; Reaction path; Conformational analysis; Catalysis; QBGQLQPKLJMLBR-GOBGKFEESA-N; QBGQLQPKLJMLBR-GOBGKFEESA-N;
Keywords: از ابتدا; Urea; Decomposition; Multiscale modeling; Kinetics; Ab initio; Water cooperation;
Keywords: از ابتدا; rare earth; spectroscopy; fluorides; divalent; bivalent; ab initio; optical absorption; cerium; praseodymium;
Keywords: از ابتدا; Ab initio; First principles; Beryllium; Hydrogen; Deuterium; Tritium; Interaction; Surface; Reconstruction; Multiscale modeling; Dimer method;
Keywords: از ابتدا; Carbon nanotubes; Chemical bond interactions; Functional group; Ab initio
Keywords: از ابتدا; Ab initio; Potential energy surfaces; Reduced dimensionality; Quantum reaction dynamics; Kinetics;
Keywords: از ابتدا; Ab initio; Density functional theory; Magnetism; Monte Carlo simulations; Steels; Thermodynamic properties
Keywords: از ابتدا; Ab initio; High-entropy alloys; Coherent potential approximation; Exact muffin-tin orbitals; Magnetic state; Elastic moduli;
Keywords: از ابتدا; Fe-based alloys; Ideal tensile strength; ab initio; Structural energy difference
Keywords: از ابتدا; Molecular electrostatic potential; Ab initio; QTAIM; NBO; Cooperativity;
Keywords: از ابتدا; Isobutene oxidation; Shock tube; Rapid compression machine; Chemical kinetics; Flame speed; Ab initio;
Keywords: از ابتدا; ARGET; activators regenerated by electron transfer; ATRP; atom transfer radical polymerization; CLD; chain length distribution; CFD; computational fluid dynamics; CRP; controlled radical polymerization (also known as RDRP); cmc; critical micelle concentra
Keywords: از ابتدا; Ammonia; Global potential energy surface; Ab initio; Rovibrational levels; Dissociation energy;
Keywords: از ابتدا; Baghdadite; Vibrational spectra; Ab initio; MIR spectroscopy; FIR spectroscopy; Raman spectroscopy; Biomaterial
Keywords: از ابتدا; Raman; Infrared; Molecular structures; DFT; Ab initio; Benzocyclobutane
Keywords: از ابتدا; Growth; Graphene; Simulations; Ab initio; Kinetic Monte Carlo;