Keywords: تصحیح پراکندگی; Phthalocyanines; Carbon nanotubes; Ï-Ï-stacking; Density functional theory; Dispersion correction; Basis set superposition error;
مقالات ISI تصحیح پراکندگی (ترجمه نشده)
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Keywords: تصحیح پراکندگی; Viscous hydrodynamic equations; global weak solution; dispersion correction; periodic boundary and initial conditions; 35B40; 35G25; 35Q72; 85A30;
Keywords: تصحیح پراکندگی; DFT calculation; Dispersion correction; DFT-D; 2-aminoethanol; Intermolecular hydrogen bonding; AIM analysis; NBO calculation;
Keywords: تصحیح پراکندگی; Noncovalent interactions; Dispersion correction; Nonlocal correction; DFT-D3; DFT-NL;
Keywords: تصحیح پراکندگی; Density functional theory; Dispersion correction; Surface reconstruction; Graphite; Surface energy; Wulff construction;
Keywords: تصحیح پراکندگی; Conformation; Dispersion correction; Fentanyls; μ-opioid receptor;
Keywords: تصحیح پراکندگی; Graphene doped; Methane adsorption; Dispersion correction; Physisorption; HOMO;
Keywords: تصحیح پراکندگی; Mass attenuation coefficient; Total cross section; Photoelectric cross section; PIXE; Dispersion correction; Anomalous scattering factor;
Optimizing the performance of the bulk heterojunction organic solar cells based on DFT simulations of their interfacial properties
Keywords: تصحیح پراکندگی; Polymer/fullerene interaction; Organic solar cell; Dispersion correction; Density functional theory;
Uncertainty quantification and global sensitivity analysis of longitudinal wave propagation in circular bars. Application to SHPB device
Keywords: تصحیح پراکندگی; Wave propagation; Longitudinal waves; Dispersion correction; Uncertainty quantification; Sensitivity analysis; Split Hopkinson Pressure Bar;
Can DFT and ab initio methods adequately describe binding energies in strongly interacting C6X6â¯C2Xn Ï-Ï complexes?
Keywords: تصحیح پراکندگی; Ï-Ï stacking; Density functional theory; Dispersion correction; Coupled cluster theory; W1-F12 theory; G4 theory;
Structural and dynamical properties of graphite by incorporating dispersion correction: An ab-initio study
Keywords: تصحیح پراکندگی; DFT; Generalized gradient approximation; Long range interactions; Dispersion correction; Low frequency; Graphite;
Adsorption and dissociation of H2O on the Ga-rich GaAs(0Â 0Â 1)-(4Â ÃÂ 2) surface: DFT and DFT-D computations with a Ga7As8H11 cluster model
Keywords: تصحیح پراکندگی; H2O; Ga-rich GaAs(0Â 0Â 1)-(4Ã2) surface; Ga7As8H11 cluster; Adsorption; Density functional theory; Dispersion correction;
A comparative study between post-Hartree-Fock methods and density functional theory in closed-shell aurophilic attraction
Keywords: تصحیح پراکندگی; Aurophilic interaction; Dispersion correction; DFT;
Ring- and side-group conformational properties of di-O-acylated xylopyranosides: A computational study
Keywords: تصحیح پراکندگی; Density functional; Dispersion correction; LPNO-CEPA/1; Ring conformation; Substituent and solvent effect;
Theoretical study on the N-demethylation mechanism of theobromine catalyzed by P450 isoenzyme 1A2
Keywords: تصحیح پراکندگی; Theobromine; N-demethylation mechanism; CYP1A2; Metabolism; Density function theory; Dispersion correction
Dispersion corrected DFT calculations for the adsorption of N2O on MgO
Keywords: تصحیح پراکندگی; Density functional calculations; Dispersion correction; D2; D3; Physisorption; Magnesium oxide;
Conformational analysis of dimethylbis(methyldithiocarbonato)stannum(IV) revisited: Application of cluster method, dispersion and counterpoise corrections
Keywords: تصحیح پراکندگی; Ab initio calculations; Density functional theory; Dispersion correction; Diorganotin(IV) dithiocarbonates; Conformational analysis
Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study
Keywords: تصحیح پراکندگی; DFT; Copper surface sites; Hydrazine adsorption; Dispersion correction;
Large face to face tetraphenylporphyrin/fullerene nanoaggregates. A DFT study
Keywords: تصحیح پراکندگی; Porphyrin; Fullerene; DFT; Dispersion correction; Reorganization energy
Femtosecond noncollinear parametric amplification for ultrafast spectral dynamics
Keywords: تصحیح پراکندگی; Noncollinear optical parametric amplification; Dispersion correction; Solvation dynamics
Synergy between iono-covalent bonds and van der Waals interactions in SAMs formation: A first-principles study of adsorption of carboxylic acids on the Zn–ZnO(0 0 0 1) surface
Keywords: تصحیح پراکندگی; DFT; Carboxylic acid; ZnO; Green coating; Dispersion correction; van der Waals; Self-assembled monolayers; Acid–base reaction; Inner sphere adsorption
A performance study of density functional theory with empirical dispersion corrections and spin-component scaled second-order MøllerâPlesset perturbation theory on adsorbate-zeolite interactions
Keywords: تصحیح پراکندگی; Zeolite; Density functional theory; Dispersion correction; Double-hybrid density functional; Spin-component scaled MP2;
Evaluation of dispersion-corrected density functional theory (B3LYP-DCP) for compounds of biochemical interest
Keywords: تصحیح پراکندگی; Density functional theory; Dispersion correction; Aromatic interactions; Peptide; Conformational analysis