Keywords: تعامل ون د واالس; Surface adsorption; Adsorption energy; Hydrogen storage; Surface coverage; DFT; van der Waals interaction;
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Keywords: تعامل ون د واالس; Buckling; Hollow nanowires; Carbon nanotubes; Interfacial shear stress; Van der Waals interaction; Surface effect;
Keywords: تعامل ون د واالس; Pulsed jet; Rotational spectroscopy; Van der Waals interaction; Freon; Argon;
Keywords: تعامل ون د واالس; Van der Waals interaction; Rotational spectroscopy; Pulsed jet; Freons;
Keywords: تعامل ون د واالس; Vertically aligned carbon nanotube arrays; Single-walled carbon nanotube; Van der Waals interaction; Finite element method; Elastic modulus; Buckling;
Keywords: تعامل ون د واالس; Thiophene; Density functional theory; van der Waals interaction; Transition metal surfaces; Molecular adsorption;
Keywords: تعامل ون د واالس; Spectroscopic constants; QTAIM; PEC; Krypton-methanol; van der Waals interaction;
Keywords: تعامل ون د واالس; Boron nitride; Coronene; Adsorption energy; First principles calculation; Van der Waals interaction;
Keywords: تعامل ون د واالس; Atomic force microscopy; Tip; Carbon nanotube; van der Waals interaction;
Keywords: تعامل ون د واالس; guaiacol and catechol radicals; graphite; van der Waals interaction; electrografting; thermochemistry;
Keywords: تعامل ون د واالس; ELNES; First principles calculation; van der Waals interaction; Excited state;
Keywords: تعامل ون د واالس; Graphene nanoribbon; Carbon nanotube; Chain model; van der Waals interaction; Thermal expansion;
Keywords: تعامل ون د واالس; IS; ionic strength; XDLVO; Extended Derjaguin-Landau-Verwey-Overbeek; NPs; nanoparticles; CFT; colloid filtration theory; EDL; electrostatic double layer interaction; vdW; van der Waals interaction; PFU; plaque forming unit; BTC; breakthrough concentratio
Keywords: تعامل ون د واالس; Buckling; Multi-walled carbon nanotubes; Van der Waals interaction; Axial compression; Elastic multiple Donnell shell; Flambage; Nanotubes de carbone multi-parois; Interaction de van der Waals; Compression axiale; Coque élastique multiple de Donnell;
Keywords: تعامل ون د واالس; Excitonic interaction; Li-ion battery; van der Waals interaction; Vibrational information; Gas and liquid; First principles calculation;
Keywords: تعامل ون د واالس; van der Waals interaction; Density functional theory; Potential energy surface; Graphene; Hexagonal boron nitride;
Keywords: تعامل ون د واالس; Nanoplate; Surface effect; Impact; Van der Waals interaction;
Keywords: تعامل ون د واالس; Multi-walled carbon nanotubes; Surface effects; Van der Waals interaction; Non-coaxial resonance;
Keywords: تعامل ون د واالس; Multi-layer graphene; Van der Waals interaction; Elecromechanics; Membrane bending; Memory cell
Keywords: تعامل ون د واالس; Polymer nanocomposite; Functionalized carbon nanotube; Van der Waals interaction; Nonlinear covalent bonds; Mechanical properties; Fracture process
Keywords: تعامل ون د واالس; Van der Waals interaction; Nested fullerene; Continuum approximation;
Keywords: تعامل ون د واالس; Chloroaluminate IL; Cation-anion interaction; Hydrogen bond; Van der Waals interaction; DFT;
Keywords: تعامل ون د واالس; van der Waals interaction; Organic solids; First-principles method; Density functional; Cohesive property; Band structure;
Keywords: تعامل ون د واالس; dissolution; crystallization; morphology; polymeric drug delivery systems; solubility; tolazamide; molecular dynamics simulation; drug-polymer interaction; hydrophobic interaction; van der Waals interaction;
Keywords: تعامل ون د واالس; Nano torus; Van der Waals interaction; Oscillatory behavior
Keywords: تعامل ون د واالس; disjoining/conjoining pressure; equilibrium meniscus; wetting phenomena; contact angle; DLVO theory; electrostatic interaction; Poisson–Boltzmann equation; van der Waals interaction; augmented Young-Laplace equation; transition zone
Keywords: تعامل ون د واالس; Density-functional theory; van der Waals interaction; Phonon dispersion; Phase diagram; Graphite;
Keywords: تعامل ون د واالس; Foam films; Lipids; Electrostatc interaction; van der Waals interaction; Hydrophilic interaction; DLVO theory
Keywords: تعامل ون د واالس; Nonlinear beam theory; Cohesive zone modeling; Computational contact mechanics; Finite element methods; Gecko adhesion; van der Waals interaction
Keywords: تعامل ون د واالس; van der Waals interaction; Electronic structures; Carbon related systems; First principle calculations;
A DFT+u study, including the van der waals interaction, on the adsorption of XO2 molecules on the v2o5(001) surface (x= S, N, O, C)
Keywords: تعامل ون د واالس; Vanadia surface; Oxidizing molecules; DFT+U; Van der waals interaction; Adsorption;
Water adsorption on the stoichiometric and defected Fe(110) surfaces
Keywords: تعامل ون د واالس; Iron (110) surface; Vacancies; Defects; Water adsorption; Van der Waals interaction; Molecular water at the surface;
Graphene induced molecular flattening of meso-5,10,15,20-tetraphenyl porphyrin: DFT calculations and molecular dynamics simulations
Keywords: تعامل ون د واالس; Graphene; Porphyrin; van der Waals interaction; DFT calculation; Molecular dynamics;
Structural and spectroscopic characterization of DMF complexes with nitrogen, carbon dioxide, ammonia and water. Infrared matrix isolation and theoretical studies
Keywords: تعامل ون د واالس; N,N-dimethylformamide; Hydrogen bond; Van der Waals interaction; Matrix isolation; Ab initio calculations; Molecular complexes;
Nanohashtag structures based on carbon nanotubes and molecular linkers
Keywords: تعامل ون د واالس; Molecular modeling; Nanohashtag; Nanostructures; Molecular linker; Carbon nanotube (CNT); Van der Waals interaction;
Structural and spectroscopic properties of complexes formed between HNCS and SO2 in low temperature matrices
Keywords: تعامل ون د واالس; DFT/MP2; Hydrogen bond; van der Waals interaction; Infrared spectra; Matrix isolation;
The effect of ortho-fluorination on intermolecular interactions of pyridine: Microwave spectrum and structure of the CO2 - 2,6-difluoropyridine weakly bound complex
Keywords: تعامل ون د واالس; Substituted pyridine; CO2 interactions; Weakly bound complex; Microwave spectroscopy; Van der Waals interaction; Difluoropyridine;
Ab initio DFT studies of adsorption characteristics of benzene on close-packed surfaces of transition metals
Keywords: تعامل ون د واالس; Surface adsorption; Surface electronic structure; DFT calculations; van der Waals interaction; Charge transfer;
The 4fn energy levels shift due to the van der Waals interaction in the Ln3+ containing luminescent materials
Keywords: تعامل ون د واالس; 4fn Configuration; Crystal field interaction; Van der Waals interaction;
Insights into the mechanism of nitrobenzene reduction to aniline over Pt catalyst and the significance of the adsorption of phenyl group on kinetics
Keywords: تعامل ون د واالس; Hydrogenation; Deoxygenation; van der Waals interaction; Selectivity; Density functional theory; Heterogeneous catalysis;
Structural, electronic, and optical properties of bulk Cu2Se
Keywords: تعامل ون د واالس; Solar cell; Cuprous chalcogenide; Photovoltaic material; van der Waals interaction; GW–Bethe–Salpeter equation approach; Density functional theory
Continuum modeling of breathing-like modes of spherical carbon onions
Keywords: تعامل ون د واالس; Breathing-like mode; Carbon onion; Continuum model; van der Waals interaction;
Spectroscopic probe on N–H⋯N, N–H⋯O and controversial C–H⋯O contact in A–T base pair: A DFT study
Keywords: تعامل ون د واالس; A–T base pair; Spectroscopy; Hydrogen bond; Van der Waals interaction; C–H⋯O interaction; DFT
Rhamnolipid surface thermodynamic properties and transport in agricultural soil
Keywords: تعامل ون د واالس; Rhamnolipid; Critical micelle concentration (CMC); van der Waals interaction; Lewis acid/base interaction; Retardation; Deposition
Identifying the nature of interaction between LiBH4 and two-dimensional substrates: DFT study with van der Waals correction
Keywords: تعامل ون د واالس; Lithium borohydride; Graphene; Interface energy; Van der Waals interaction;
Protein engineering and the use of molecular modeling and simulation: The case of heterodimeric Fc engineering
Keywords: تعامل ون د واالس; RMSD; root mean squared deviation; RMSF; root mean squared fluctuation; RDF; radial distribution function; SASA; solvent exposed surface area; CCSD; close contact surface density (ÎÏtot); KBP; knowledge based potential; LJ; Lennard-Jones contributions;
Supramolecular interactions of anthraquinone networks on Au(1Â 1Â 1): Hydrogen bonds and van der Waals interactions
Keywords: تعامل ون د واالس; Scanning tunneling microscope; Hydrogen bond; Supramolecular network; Van der Waals interaction;
The study of performance of DFT functional for van der Waals interactions
Keywords: تعامل ون د واالس; van der Waals interaction; MP2; Density functional theory; CCSD(T); B3LYP-D;
Effects of van der Waals interaction for first-principles calculations on iron-based superconductors
Keywords: تعامل ون د واالس; Iron-based superconductor; First-principles calculation; Density functional theory; van der Waals density functional; van der Waals interaction
Ab initio study of elastic properties of super hard and graphitic structures of C3N4
Keywords: تعامل ون د واالس; DFT; Elastic constants; Bulk and shear moduli; van der Waals interaction;