نتایج جستجو برای: interaction energies
تعداد نتایج: 608632 فیلتر نتایج به سال:
Range-separated methods combining a short-range density functional with long-range random phase approximations (RPAs) with or without exchange response kernel are tested on rare-gas dimers and the S22 benchmark set of weakly interacting complexes of Jurecka et al. [Phys. Chem. Chem. Phys. 8, 1985 (2006)]. The methods are also compared to full-range RPA approaches. Both range separation and incl...
Large configuration interaction (CI) calculations can be performed if part of the interaction is treated perturbatively. To evaluate the combined CI and perturbative method, we compute excitation energies for the 3l3l′, 3l4l′ and 3s5l states in Mg-like iron. Starting from a CI calculation including valence and core–valence correlation effects, it is found that the perturbative inclusion of core...
Atomic hydrogen adsorption energies on bimetallic overlayer systems have been determined by periodic density functional theory calculations within the generalized gradient approximation. On the pseudomorphic Pd/Cu(111) surface, both the substrate interaction and the lattice compression of the Pd overlayer lead to smaller hydrogen binding energies. For pseudomorphic Cu/Pd(111), on the hand, the ...
A transport theory is developed on the quark level to describe nucleon– nucleon collisions. We treat the strong interaction effectively by the FriedbergLee model both in its original and in its modified confining version. First we study the stability of the static three-dimensional semiclassical configuration, then we present results of the time evolution given by a Vlasov equation for the quar...
A computer study of the prediction of the protein crystal's shape and polymorphism of crystal's structures within the limits resulting from the exploration of the Miyazawa-Jernigan matrix is presented. In this study, a coarse-graining procedure was applied to prepare a two-dimensional growth unit, where instead of full atom representation of the protein a two-type (hydrophobic-hydrophilic, HP) ...
The AMADEUS experiment aims to perform dedicated precision studies in the sector of low-energy kaon-nuclei interaction at the DAΦNE collider at LNF-INFN. In particular, the experiment plans to perform measurements of the debated deeply bound kaonic nuclear states, to deepen our knowledge about the controversial state Λ(1405) and to measure the low energy cross section of K− on light nuclei. AMA...
The mean and variance of the colloid interaction energy (Φ*) as a function of separation distance (h) were calculated on physically and/or chemically heterogeneous solid surfaces at the representative elementary area (REA) scale. Nanoscale roughness was demonstrated to have a significant influence on the colloid interaction energy for different ionic strengths. Increasing the roughness height r...
We describe here a method using differential scanning calorimetry (DSC) to determine the energy of biomolecular halogen bonds (X-bonds) in a DNA system. This system is unique because we are able to isolate the energetics of a specific molecular interaction from the thermodynamic properties of an entire system. To achieve this goal, we engineered DNA Holliday junctions that are stabilized by eit...
We consider the minimization of the repulsive-attractive power-law interaction energies that occur in many biological and physical situations. We show the existence of global minimizers in the discrete setting and obtain bounds for their supports independently of the number of Dirac deltas in a certain range of exponents. These global discrete minimizers correspond to the stable spatial profile...
Density function M06 method has been used to optimize the geometries of shikonin -thymine at 6-311++G** basis. Finally, fourteen stabilized complexes have been obtained. Theories of atoms in molecules (AIM) and natural bond orbital (NBO) have been utilized to investigate the hydrogen bonds involved in all the systems. The interaction energies of all the complexes were corrected by basis set sup...
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