Keywords: از روش ابتدا; Organotitaniumcomplex; Gas sensing; DOS; Oxides; Ab initio method; Molecular dynamics simulation;
مقالات ISI از روش ابتدا (ترجمه نشده)
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Keywords: از روش ابتدا; Na-ion battery; Graphite intercalation compound; Diglyme; Anode; Ab initio method;
Keywords: از روش ابتدا; Amorphous structure modeling; Seed-coordinate-anneal; Ab initio method;
Keywords: از روش ابتدا; Ab initio method; Kinetic Monte Carlo simulation; Silicon; Li diffusion; Phase separation
Formation of carbon composite structures on the Ge(110) surfaces
Keywords: از روش ابتدا; Ge(110); Carbon adatom; Diffusion; Graphene; Nucleation; Ab initio method;
Structural, electronic, optical and mechanical properties of InP alloyed with Zn, Si, Sn and S under pressure: First-principles calculation
Keywords: از روش ابتدا; Phase stability; Elastic properties; InP alloys; High pressure; Ab initio method;
Ab initio and kinetic Monte Carlo study of lithium diffusion in LiSi, Li12Si7, Li13Si5 and Li15Si4
Keywords: از روش ابتدا; Ab initio method; Kinetic Monte Carlo simulation; Silicon; Li diffusion coefficient;
H-bond and dipole-dipole interactions between water and COO functional group in methyl benzoate derivatives: Substituent and heteroatom effects
Keywords: از روش ابتدا; Methyl benzoate; Methyl nicotinate; Methyl picolinate; Drug design; Ab initio method; Population analysis;
A theoretical study on the structure of 2-amino-1,3,4-thiadiazole and its 5-substituted derivatives in the gas phase, water, THF and DMSO solutions
Keywords: از روش ابتدا; 2-Amino-1,3,4-thiadiazole; Ab initio method; DFT method; Solvent effect; Tautomerization;
Accelerating ab initio path integral molecular dynamics with multilevel sampling of potential surface
Keywords: از روش ابتدا; Path integral; Molecular dynamics; Ab initio method; Quantum statistics; Atomic hydrogen;
Investigation of base pairs containing oxidized guanine using ab initio method and ABEEMσπ polarizable force field
Keywords: از روش ابتدا; Ab initio method; ABEEMσπ polarizable force field; Mutation; Hydrogen-bonding and stacking interaction; Oxidized guanine base pairs
Prediction of elastic and electronic properties of cubic Al18Ti2Mg3 phase coexisting with Al3Ti in Al–Ti–Mg system
Keywords: از روش ابتدا; Al18Ti2Mg3; Elastic properties; Electronic structure; Ab initio method
Magnetic CrX and MnX (XÂ =Â Si, Ge, and As) nanowires: Stability enhancement and linearization
Keywords: از روش ابتدا; Nanowire; Ab initio method;
Mechanistic and kinetic study on the ozonolysis of n-butyl vinyl ether, i-butyl vinyl ether and t-butyl vinyl ether
Keywords: از روش ابتدا; Butyl vinyl ether (BVE); Ozonolysis mechanisms; Kinetic study; Ab initio method; Density functional theory
Coherent ultrafast local spin-switching ΛΛ processes in chainlike nanostructures with two identical magnetic centers
Keywords: از روش ابتدا; Ultrafast spin switching; Magnetic nanostructure; ΛΛ process; Ab initio method
Ab initio study of Sb2SexTe3−x (x=0, 1, 2) phase change materials
Keywords: از روش ابتدا; SbSeTe alloy; Phase change material; Ab initio method; Chemical bonding
Theoretical study of hydrogen peroxide interacting with DNA base and DNA base pair in terms of ab initio method and ABEEMÏÏ/MM fluctuating charge potential model
Keywords: از روش ابتدا; ABEEMÏÏ/MM fluctuating charge potential model; Ab initio method; DNA base; Hydrogen peroxide;
Robustness and optimal use of design principles of arthropod exoskeletons studied by ab initio-based multiscale simulations
Keywords: از روش ابتدا; Chitin; Biominerals; Elastic properties; Ab initio method; Homogenization
Investigation of Markovnikov reactions of alkenes via ABEEM-ÏÏ model
Keywords: از روش ابتدا; ABEEM-ÏÏ model; Ab initio method; Electrophilic additions; Regioselectivity;
Calculation of acidic dissociation constants of glycylglycine in water at different temperatures using ab initio methods
Keywords: از روش ابتدا; Dissociation constants; Thermodynamic parameters; Solvation free energy; Ab initio method; Glycylglycine;
Dependence of 29Si NMR chemical shielding properties of precursor silicate species, Q0 on its local structure at the pre-nucleation stages of zeolite synthesis – A DFT based computational correlation
Keywords: از روش ابتدا; Zeolite; Synthesis; Q0 silicate species; Ab initio method; Density functional theory (DFT); 29Si NMR chemical shift; NBO analysis; Perturbation theory; Electron density
Local structure and electronic–spin transition of Fe-bearing MgSiO3 perovskite under conditions of the Earth's lower mantle
Keywords: از روش ابتدا; Iron-bearing; MgSiO3-perovskite and post-perovskite; Ab initio method; Phase transition; Electronic and spin transitions
Quantum chemistry studies of far-infrared spectra of aromatic urethanes
Keywords: از روش ابتدا; IR spectra; Aromatic urethanes; Ab initio method;
Ab initio study of small AunPd− (n=1–5) cluster anions
Keywords: از روش ابتدا; 61.46.+w; 71.24.+q; 31.15.ctAu–Pd cluster anions; Geometrical configuration; Ab initio method
An experimental and theoretical approach to 5α-cholestan-6-spiro-1′,2′,4′-triazolidine-3′-one
Keywords: از روش ابتدا; Steroidal ketone semicarbazone; Steroidal spiro-1′,2′,4′-triazolidine-3′-one; Ab initio method; A free radical reaction mechanism
Reaction pathways of direct O and S atoms abstraction from oxirane and thiirane by silylidene: A theoretical study
Keywords: از روش ابتدا; Density functional theory (DFT); Ab initio method; Silylidene; Abstraction reactions;
First principles valence band offset for Ga-interface in Ga1-xInxP/GaAs superlattice
Keywords: از روش ابتدا; 73.21.Cd; Band offsets; Interface states; Superlattices; Ab initio method; Density functional theory;
Structures and stability of ABO3 orthorhombic perovskites at the Earth's mantle conditions from first-principles theory
Keywords: از روش ابتدا; ABO3-perovskite and post-perovskite; Ab initio method; Phase transition; Crystal chemistry
Infrared, Raman and electronic spectra of alanine: A comparison with ab intio calculation
Keywords: از روش ابتدا; Infrared and Raman spectra; Zwitterionic form; Ab initio method; Rotational constants; CIS
Vibrational spectrum of glycine molecule
Keywords: از روش ابتدا; Infrared and Raman spectra; Zwitterionic form; AM1 method; Ab initio method; Hydration energy
Magnetism of 1,3,5-trithia-2,4,6-triazapentalenyl (TTTA) and bis(hexafluoroacetylacetonato)copper(II) (Cu(hfac)2)
Keywords: از روش ابتدا; 75.50.ây; 71.20.âb; 71.10.âw; Ab initio method; Electronic structure; The magnetic properties;