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Modifying surface forces through control of surface potentials
Faraday Discussions, 2017Combining direct surface force measurements within situregulation of surface potential provides an exceptional opportunity for investigating and manipulating interfacial phenomena. Recently, we studied the interaction between gold and mica surfaces in water with no added salt, while controlling the metal potential, and found that the surface charge at ...
Ran Tivony, Jacob Klein
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Potential energy surfaces from Kohn-Sham potentials
Chemical Physics Letters, 1996Abstract Numerical determination of the gradient of the potential energy surface from a given Kohn-Sham potential and density is investigated. The gradient is then integrated numerically in order to obtain energy differences. Satisfactory accuracy (better than 1 kJ mol −1 for a bond dissociation energy) is obtainable using 20–30 integration points.
Michael E. Mura +2 more
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Potential energy surfaces of image potential states
The Journal of Chemical Physics, 2001Methods for calculating potential energy surfaces of image potential states are presented. The methods cover metal–vacuum interfaces, metal–dielectric medium interfaces, and metal–dielectric medium–vacuum interfaces. The metal is approximated as a perfect conductor or as a Fermi–Thomas metal.
Jørgensen, S. +2 more
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Measurement of Surface Potential or Contact Potential Differences
Review of Scientific Instruments, 1946The term ``surface potential'' is recommended as preferable to ``contact potential'' when surface effects are being studied. The use of a pH meter for measurement of surface potentials is described.
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2003
Adiabatic representation Representation in which the electronic wave functions are calculated for fixed (i.e., nonmoving) nuclei. Avoided intersection Case in which two potential energy surfaces come together but do not intersect. Conical intersection Case in which two potential energy surfaces intersect such that their separation decreases to zero ...
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Adiabatic representation Representation in which the electronic wave functions are calculated for fixed (i.e., nonmoving) nuclei. Avoided intersection Case in which two potential energy surfaces come together but do not intersect. Conical intersection Case in which two potential energy surfaces intersect such that their separation decreases to zero ...
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Potential Surfaces for Chemisorption on Semiconductor Surfaces from Pair Potential Considerations
physica status solidi (b), 1989AbstractA pair potential method, recently proposed by Tersoff, is extended in order to treat chemisorption problems on semiconductor surfaces. The modified version is tested for chemisorption of atomic hydrogen and oxygen on Si(100)‐surface. The calculated data are compared with experiments and ab‐initio results.
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1998
This chapter discusses potential energy surfaces. A prerequisite for calculating a reaction cross-section or rate coefficient is a knowledge of the forces acting on the nuclei. Such information is usually derived from a potential energy function, known as a potential energy surface.
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This chapter discusses potential energy surfaces. A prerequisite for calculating a reaction cross-section or rate coefficient is a knowledge of the forces acting on the nuclei. Such information is usually derived from a potential energy function, known as a potential energy surface.
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