نتایج جستجو برای: calculation molecules
تعداد نتایج: 292643 فیلتر نتایج به سال:
Based on the analytic derivatives formalism for the spin-free normalized elimination of the small component method, a new computational scheme for the calculation of the electric field gradient at the atomic nuclei was developed and presented. The new computational scheme was tested by the calculation of the electric field gradient at the mercury nucleus in a series of Hg-containing inorganic a...
The Density Matrix Renormalization Group (DMRG) has become a powerful numerical method that can be applied to low-dimensional strongly correlated fermionic and bosonic systems. It allows for a very precise calculation of static, dynamical and thermodynamical properties. Its field of applicability has now extended beyond Condensed Matter, and is successfully used in Statistical Mechanics and Hig...
In this paper we report calculation of the nuclear magnetic shielding constant using extended coupled cluster response approach. We present the results for the HF, BH, CO and N 2 molecules. These results show importance of correlation corrections for the shielding constant.
Background The accuracy of ligand-protein docking may be affected by the presence of water molecules on the surface of proteins. Water can form complex bridging networks and can play a critical role in dictating the binding mode of ligands. A recent analysis of high-resolution crystal structures of ligand-protein complexes revealed that 85% of the complexes had one or more water molecules bridg...
We describe state of the art methods for the calculation of electronic excitations in solids and molecules, based on many body perturbation theory, and we discuss some applications of these methods to the study of band edges and absorption processes in representative materials used as photoelectrodes for water splitting.
Geometry and electronic structures of gallium phthalocyanine dimer and fullerene molecules were investigated by theoretical calculation. The highest occupied molecular orbital was localized on the donor site, and the lowest unoccupied molecular orbital were localized on accepter site. The present results indicate that high conversion efficiency would be expected when phthalocyanine dimers were ...
An algorithm for calculating the scattering factors of atomic fragments in molecules as defined by the Stockholder recipe is presented. This method allows the calculation, from ab initio molecular wave functions, of structure factors including individual anisotropic atomic temperature factors. These structure factors agree with the model used in most leastsquares multipole-refinement procedures...
The calculation of the masses of the lightest nucleon resonances using lattice QCD is surveyed. Recent results for the mass of the first radial excitation of the nucleon, the Roper resonance, are reviewed and the interpretation in terms of models of hadronic resonances, such as the quark model and hadronic molecules, discussed. The talk concludes with an outline of prospects for future calculat...
Sample size calculation formulas for testing equality, noninferiority, superiority, and equivalence based on odds ratio were derived under both parallel and one-arm crossover designs. An example concerning the study of odds ratio between a test compound (treatment) and a standard therapy (control) for prevention of relapse in subjects with schizophrenia and schizoaffective disorder is presented...
We report the first observation of B → ηX transitions with high momentum η mesons. We observe 39.0 ± 11.6 B decay events with 2.0 < pη′ < 2.7 GeV/c, the high momentum region where background from b → c processes is suppressed. We discuss the physical interpretation of the signal, including the possibility that it is due to b → sg transitions. Given that interpretation, we find B(B → ηXs) = (6.2...
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