Results 251 to 260 of about 2,403,906 (294)

Mapping potential energy surfaces

The Journal of Chemical Physics, 2004
A recently proposed dynamical method [A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 99, 12562 (2002)] allows us to globally sample the free energy surface. This approach uses a coarse-grained non-Markovian dynamics to bias microscopic atomic trajectories.
Yudong, Wu   +2 more
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Normal thoracic surface potentials

Cardiovascular Research, 1974
This paper describes a study to delineate and quantify body surface potentials produced by the electrical activity of the normal heart. Twenty-five male subjects were studied using an array of 126 electrodes applied to the thorax. Unipolar potentials were recorded by an on-line digital computing system which was also used to produce the isopotential ...
B D, Young, P W, Macfarlane, T D, Lawrie
openaire   +2 more sources

Potential energy surfaces

Journal of Chemical Education, 1987
It appears that it is not generally recognized that all molecules with the same molecular formula represent local minima on a single PE surface.
C. E. Moore, Allan Banks, H. H. Jaffe
openaire   +1 more source

Image potential surface states

Physica Scripta, 1987
Image potential surface states are a new class of surface states with no occupied predecessor. They show up as a prominent emission feature in inverse photoemission experiments. This paper discusses their experimental identification and behaviour versus gas adsorption and surface temperature changes.
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Membrane potential, surface potential and ionic permeability

Physics Letters A, 1979
To clarify contributions to cellular transmembrane potential concentration potentials of phospholipid bilayer membranes and surface potentials of phospholipid monolayers were measured with respect to salt concentrations and various surface charge densities.
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Potential Energy Surfaces

1996
Properties of potential energy surfaces are integral to understanding the dynamics of unimolecular reactions. As discussed in chapter 2, the concept of a potential energy surface arises from the Born-Oppenheimer approximation, which separates electronic motion from vibrational/rotational motion.
Tomas Baer, William L. Hase
openaire   +1 more source

1-Fluoropropane. Torsional Potential Surface

Journal of Chemical Theory and Computation, 2005
The systematic deletion of orbital interactions, using natural bond orbital (NBO) theory at the B3LYP/ 6-311++G(3df,2p) level, provides validation for the anti-C-H/C-F* hyperconjugative interaction providing the backbone for the gauche preference of 1-fluoropropane (FP).
Lionel, Goodman, Ronald R, Sauers
openaire   +2 more sources

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