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Density-functional calculations for cerium metal
Physical Review B, 1995We present calculations of the equilibrium volume and bulk modulus for \ensuremath{\alpha}-Ce. The calculations are based upon the local-spin-density approximation (LSDA) and the generalized-gradient approximation (GGA). These calculations are done with a full-potential linear-muffin-tin-orbital method.
, Söderlind +4 more
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Density functional theory calculations for resveratrol
Bioorganic & Medicinal Chemistry Letters, 2003The calculations based on the density functional theory (DFT) have been used to study the structure-activity of resveratrol in the chain reaction of autooxidation. According to the geometry obtained by using a B3LYP/6-31G**, the HOMO, LUMO of resveratrol and the spin density, the single electron distribution of the 4'- and 5-radical of resveratrol were
Huai, Cao +5 more
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Density functional calculations on cyclodextrins
Monatshefte für Chemie - Chemical Monthly, 2008Conformations of α-, β-, and γ-CDs under anhydrous conditions in the gas phase were investigated by a density functional method, B3LYP/6-31G(d,p). These calculations resulted in several symmetric conformations with different energies. The lowest energy conformations contain two rings of homodromic hydrogen bonds and are referred to “one-gate-closed ...
Karpfen, Alfred +5 more
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The Journal of Physical Chemistry A, 2007
Recently, two computational approaches that supply a density-functional-based quantum-chemical method with an empirical term accounting for London dispersion were introduced and found use in the studies of biomolecular systems, namely, DFT-D and SCC-DFTB-D.
Tomas, Kubar +6 more
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Recently, two computational approaches that supply a density-functional-based quantum-chemical method with an empirical term accounting for London dispersion were introduced and found use in the studies of biomolecular systems, namely, DFT-D and SCC-DFTB-D.
Tomas, Kubar +6 more
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Calculation of Doppler spectral power density functions
IEEE Transactions on Biomedical Engineering, 1992A volume integral method for the calculation of Doppler ultrasound spectral power density (spd) functions is described. Axisymmetric flow in a circular tube with a power law velocity profile is assumed. The spd function is regarded as a probability density function for scatterer velocity, and the assumptions under which this is justified are considered.
G K, Aldis, R S, Thompson
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Density Functional Calculation for BP/GaN Heterostructures
Materials Science Forum, 2018Recently, it has become indispensable to use semiconducting nanostructures in the production and development of electronic devices. In this study, the bulk and nanowire heterostructures of the BP / GaN system have been investigated for the structures pure and Te atom doped.
Özkişi H., Dalgıç S.
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Density Functional Calculation of Intermolecular Potentials
The Journal of Physical Chemistry A, 2011Calculations of intermolecular potentials following the density functional theory (DFT) turn out to be very complicated without using some appropriate approximations. Most often the following three approximations have been considered. In one approximation the disturbed charge distributions during collisions are reduced to sums of undisturbed charge ...
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