Keywords: تعامل پراکندگی; Slater-type geminals; Coupled-cluster theory; Ring diagrams; Exchange diagrams; Random-phase approximation; Symmetry-adapted perturbation theory; Dispersion interaction;
مقالات ISI تعامل پراکندگی (ترجمه نشده)
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Keywords: تعامل پراکندگی; Excited state; Covalent organic framework; Carrier transport; Luminescence; Dispersion interaction; Interlayer stacking;
Keywords: تعامل پراکندگی; Nanocomposite; Volatile organic compound; Chemiresistor; Dispersion interaction; Solubility parameter; Molecular dynamics;
A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study
Keywords: تعامل پراکندگی; Methane; sI hydrate; Dodecahedron cavity; Water cluster; Dispersion interaction; Density functional theory;
Citronellal assumes a folded conformation in solution due to dispersion interactions: A joint NMR-DFT analysis
Keywords: تعامل پراکندگی; Citronellal; Conformational studies; Folded conformation; NOE effect; Dispersion interaction;
Molecular hydrogen sorption capacity of D-shwarzites
Keywords: تعامل پراکندگی; Carbon nanostructures; Hydrogen storage; Fugacity; PM6 method; Dispersion interaction; Grimme correction;
The growth pattern of Aun (n = 1-20) clusters absorbed on rutile TiO2 (1 1 0) surfaces
Keywords: تعامل پراکندگی; Aun cluster; TiO2 surface; Growth pattern; Dispersion interaction;
Molecular dynamics simulation on volume swelling of CO2-alkane system
Keywords: تعامل پراکندگی; Volume swelling; CO2-alkane system; Dispersion interaction; Molecular simulation;
Structure and stability of SnS2-based single- and multi-wall nanotubes
Keywords: تعامل پراکندگی; Tin disulfide; Single layer; Elastic modulus; Strain energy; Nanotube shape; Dispersion interaction;
Hydrostatic pressure effects on structural and electronic properties of TATB from first principles calculations
Keywords: تعامل پراکندگی; TATB; Molecular crystals; Density functional calculations; Dispersion interaction; Equation of state; Quasiparticle band structure;
Shared electron versus donor–acceptor bonding description of Fe–ER bonds in [(η5-C5H5)(L)2Fe(ER)] (L = CO, PMe3; E = Si, Ge, Sn, Pb; R = Ph, Me)
Keywords: تعامل پراکندگی; Dispersion interaction; Ferrio-ylenes; Density functionals; DFT
DFT-D investigation of the interaction between Ir (III) based photosensitizers and small silver clusters Agn (n = 2-20, 92)
Keywords: تعامل پراکندگی; Dispersion interaction; Density functional theory; Organic/inorganic hybrid systems; Binding energies;
Theoretical investigation on the cylinder-shaped N66 cage
Keywords: تعامل پراکندگی; Cylinder-shaped cage; Stabilizing factor; Dispersion interaction; N66 cage; Nanotube;
Theoretical studies on the structural and electronic properties of Ï-stacked cyano-thiophene-based molecules
Keywords: تعامل پراکندگی; Dispersion interaction; Cyano-thiophene; Self-assembly; Quantum-mechanical calculations; Hopping transport; Organic semiconductor;
Implicit solvent model for effective molecular dynamics simulations of systems composed of colloid nanoparticles and carbon nanotubes
Keywords: تعامل پراکندگی; Carbon nanotube; Nanoparticle; Molecular dynamics; Implicit solvent; Dispersion interaction;
Adsorption of colloid nanoparticles on carbon nanotubes studied by means of molecular dynamics simulations
Keywords: تعامل پراکندگی; Adsorption; Carbon nanotubes; Nanoparticles; Magnetism; Dispersion interaction; AIREBO; Hamaker potential; Sub-diffusion
Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab initio MO calculations on their complex structures (II)
Keywords: تعامل پراکندگی; Carbonic anhydrase; Benzenesulfonamide; Dispersion interaction; Fragment molecular orbital (FMO); Hammett Ï; Hydrophobic constant Ï; Linear expression by representative energy terms (LERE); Quantitative structure-activity relationship (QSAR);
Weakly bonded cluster structures of N,Nâ²-dimethylethyleneurea and water
Keywords: تعامل پراکندگی; Local Møller-Plesset perturbation theory; N,Nâ²-Dimethylethyleneurea; Intermolecular interaction; Liquid phase; SANS; Dispersion interaction;
The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states
Keywords: تعامل پراکندگی; Dispersion interaction; Molecular complexes; DFT-D;
Theoretical investigations of the C-X/Ï interactions between benzene and some model halocarbons
Keywords: تعامل پراکندگی; C-X/Ï interactions; Ab initio calculations; Dispersion interaction; AIM theory;