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Showing 1 to 3 of 3 for “"Hybrid Potential"”.
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Energy Landscapes of Hybrid Potentials Based on NMR Data
… of the structure-function paradigm. The NMR hybrid potential, which facilitates the direct incorporation of experimental information into the biomolecualr simulations within the energy landscape framework, is presented. It enhances the simulations of proteins, membrane proteins in particular, …
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Helium Atom Scattering from Chiral Structures
… that was simpler. Therefore, an in- teraction potential function originally applied to the differential cross-section analysis of crossed atomic and molecular beams has been proposed and tested on the CH3-Si(111) surface, as de- scribed in chapter 4. Through the close-coupled analysis performed …
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Vibrational many-body methods for molecules and extended systems
… account for the effects of anharmonicity in the potential energy surfaces (PESs) on energies and other observable properties. For molecules, we present a general scheme to calculate anharmonic vibrational frequencies and vibrationally-averaged structures along with applications to some key …