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Investigating the molecular mechanisms of the "Tianma-Gouteng" herb pair in treating Parkinson's disease: a bioinformatics approach and density functional theory with molecular dynamics simulations validation. [PDF]
Front BioinformZhou L, Fei C, Liu Q.
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Density Functional Theory calculations employed to describe the transport of medical gases. [PDF]
Med Gas Resde Oliveira Sobrinho HH +2 more
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Density functional theory for superconductors
International Journal of Quantum Chemistry, 1988A density-functional theory for superconductors at arbitrary temperature is described. It leads to equations of the Kohn-Sham type, which incorporate exchange and correlation effects into the Bogoliubov-de Gennes equations for an inhomogeneous superconductor.
, Oliveira, , Gross, , Kohn
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Conceptual Density Functional Theory
Chemical Reviews, 2003AbstractFor Abstract see ChemInform Abstract in Full Text.
Geerlings, Paul +2 more
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Dispersionless Density Functional Theory
Physical Review Letters, 2009A new density functional (DF) method is proposed for calculations of intermolecular interaction energies. The exchange-correlation functional was optimized in such a way that the method recovers the interaction energies with the dispersion (including exchange-dispersion) component subtracted and therefore our approach is named the dispersionless DF ...
Katarzyna, Pernal +3 more
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A conundrum for density functional theory
Science, 2017DFT studies may sometimes get the right results for the wrong ...
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TIME-DEPENDENT DENSITY FUNCTIONAL THEORY
Annual Review of Physical Chemistry, 2003▪ Abstract Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrödinger equations, the Kohn-Sham ...
M A L, Marques, E K U, Gross
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Relativistic density functional theory
2005In these lectures on relativistic density functional theory I had the choice to provide a kind of survey, or to concentrate on a few specific aspects in greater detail. I chose the first option. In order to give you the opportunity to fill in the (often gory) details, I will distribute a list of references, augmented by suitable comments on the ...
Eberhard Engel, Reiner M. Dreizler
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2001
Classical phenomenological description of nucleation is based on the capillarity approximation treating all droplets (clusters) as if they were macroscopic objects characterized by a well defined rigid boundary of radius \(R\) with a bulk liquid density inside \(R\) and bulk vapor density outside \(R\).
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Classical phenomenological description of nucleation is based on the capillarity approximation treating all droplets (clusters) as if they were macroscopic objects characterized by a well defined rigid boundary of radius \(R\) with a bulk liquid density inside \(R\) and bulk vapor density outside \(R\).
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Overview of Density Functional Theory
1995In these lectures I will first offer some “warm-up exercises” for density functional theory (DFT), to help prepare the ground for the many interesting papers which will follow. After that I will present some very recent work which promises to allow density functional calculations for systems of very many (103 − 105) atoms.
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