Results 241 to 250 of about 6,187,037 (287)

Effective Hamiltonian-Based DNP Sequence Optimization. [PDF]

open access: yesJ Phys Chem Lett
Niccoli L   +3 more
europepmc   +1 more source

Embedding wave function theory in density functional theory

The Journal of Chemical Physics, 2006
We present a framework for embedding a highly accurate coupled-cluster calculation within a larger density functional calculation. We use a perturbative buffer to help insulate the coupled-cluster region from the rest of the system. Regions are defined, not in real space, but in Hilbert space, though connection between the two can be made by spatial ...
openaire   +2 more sources

Density Cumulant Functional Theory

The Journal of Chemical Physics, 2006
Starting point is the energy expectation value as a functional of the one-particle density matrix γ and the two-particle density cumulant λ2. We decompose γ into a best idempotent approximation κ and a correction τ, that is entirely expressible in terms of λ2.
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Function theories

2010
In the previous chapter we analysed the using and designing of artefacts in terms of the goals, beliefs and actions of the agents involved. In this chapter we switch to a perspective on artefact teleology that is more common in philosophy and engineering. This object-oriented perspective brings us to our central project of developing an adequate theory
Houkes, Wybo, Vermaas, Pieter E.
openaire   +2 more sources

Dispersionless Density Functional Theory

Physical Review Letters, 2009
A 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
openaire   +2 more sources

Conceptual Density Functional Theory

Chemical Reviews, 2003
AbstractFor Abstract see ChemInform Abstract in Full Text.
Geerlings, Paul   +2 more
openaire   +3 more sources

Theory of gastric function

The Bulletin of Mathematical Biophysics, 1949
On the basis of some assumptions concerning gastric emptying a theory of gastric function is developed which explains the known facts —chiefly the emptying of liquids according to an exponential law. On the basis of this theory an equation is derived which relates the rate of secretion to the quantity of liquid retained in the stomach after a certain ...
J, TAMARIT TORRES   +1 more
openaire   +2 more sources

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