VAN DER WAALS INTERACTIONS
4 Nitrophenyl 4 toluenesulfonate: supramolecular aggregation through weak C—H⋯O, C—H⋯π and van der Waals interactions
... intermolecular van der Waals interactions, which contribute to the supramolecular aggre- gation ...molecular van der Waals contact involving the atoms O4 and C11(ÿx + 1, ...
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Average and extreme multi-atom Van der Waals interactions: Strong coupling of multi-atom Van der Waals interactions with covalent bonding
... Ligand binding and protein structure prediction require especially accurate force field potentials, because one "correct" structure struggles against billions of "wrong" ones [17]. Despite huge efforts to ...
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Inclusion of Van der Waals Interactions in DFT using Wannier Functions without empirical parameters
... It is certainly important to test the applicability of the DFT / vdW-WF2-x method also to extended systems, which of course are of particular interest because, in this case, higher-quality chemistry methods are typi- ...
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Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts
... Water solvation modifies the adsorp- tion energies of *OH, and therefore, also the oxygen-reduction activity of Pt electrocatalysts. The authors show that *OH solvation on Pt(111) near- surface alloys depends on the ...
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Van der Waals epitaxy and characterization of hexagonal boron nitride nanosheets on graphene
... steps for the graphene substrate were inevitable during the mechanical exfoliation process due to the strong interlayer binding of graphite [31], and the atomic-level defects, dislocations, and steps of the substrates ...
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A Modified van der Waals Mixture Theory for Associating Fluids: Application to Ternary Aqueous Mixtures
... Thermodynamic properties of pure associating fluids and their mixtures are significantly different from non-associated solutions, due to strong attractive (chemical) interactions. The well known molecular ...
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New models for intermolecular repulsion and their application to van der Waals complexes and crystals of organic molecules
... expression has been proposed, as demonstrated by the water dimer potential discussed in Chapter 2. These model potentials can be used in program such as ORIENT [132], which uses a site-site potential specified by the ...
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A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases
... for van der Waals (vdW) interactions, which are important for weakly bonded systems ...vdW interactions were essential to obtain accurate lat- tice parameters and cohesive energies and ...
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Bouncing off the walls : the influence of gas kinetic and van der Waals effects in drop impact
... FIG. 3. Air film thickness at the thinnest point as a function of time for V = 0.4 m/s and different ambient pressures, with (solid lines) and without (dashed lines for the three lowest pressures) vdW ...
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A Generalized van der Waals Model for Light Gas Adsorption Prediction in IRMOFs
... The success of the application of square-well potential and the simplified structures makes it possible to build an engineering model for the prediction of the adsorption isotherms in IRMOFs. Since the system is regarded ...
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Active Infrared Nanophotonics in van der Waals Materials
... Surface plasmon polaritons (SPPs) are optical modes consisting of a decaying evanescent wave in a dielectric coupled to an oscillating wave of surface charge (i.e., a surface plasmon) on the surface of a conductor. 36 ...
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Electromagnetic Eigenmodes in Matter. Van Der Waals-London and Casimir Forces
... equations couple these degrees of freedom. We have solved these coupled integral equations and computed bulk and surface plasmons and polaritons, dielectric response, reflected, refracted and transmitted fields, and ...
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Calculation of the Nonlinear Susceptibility in van der Waals Crystals
... typical van der Waals crystals including the transition metal monochalcogenides (TMMDs), GaSe, InSe, have rarely been studied and still need to be investigated [18] [19] and in this study we ...
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CFD-DEM Investigation on van der Waals Force in Gas-Solid Bubbling Fluidized Beds
... of van der Waals ...the van der Waals force to be equal to the cohesive force reported by Buoffard et ...maximum van der Waals force is cohesive force used ...
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Imaging of interlayer coupling in van der Waals heterostructures using a bright-field optical microscope
... the van der Waals heterostructure fabrication through mechanical stacking relies on the use of a polymer (PMMA, PC, PDMS etc) as the transfer medium, it often results in the presence of organic ...
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First Principles Study on Solid Oxygen Using Van der Waals Density Functional
... For ferromagnetic pair, the potential energy curves have a slightly large equilibrium distance with a slightly high binding energy, compared with the quantum chemistry approaches [8, 11][r] ...
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Analytical Model for Charged Polytropic Stars with Van Der Waals Modified Equation of State
... p r , t , ρ , and σ are radial pressure, tangential pressure, energy density, electric field intensity and charge density, respectively and dots denote differentiation with respect to x. In this paper, we assume the ...
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Tuning the valley and chiral quantum state of Dirac electrons in van der Waals heterostructures
... in van der Waals (vdW) heterostructures(14, 15) in which graphene (Gr) and hexagonal boron nitride (hBN) are stacked in a multilayer structure ...
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A giant quantum Hall plateau in graphene coupled to an InSe van der Waals crystal
... We report on a “ giant ” quantum Hall effect plateau in a graphene-based field-effect transistor where graphene is capped by a layer of the van der Waals crystal InSe. The giant quantum Hall effect ...
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Updated Definition of the Three Solvent Descriptors Related to the Van der Waals Forces in Solutions
... We have applied in the present study, a predictive tool for Vw using the SMT procedure described in 2.2, which appears rather satisfactory as shown in Figure 1, and alternatively applicable to the values from ...
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