Determining Free-Energy Differences Through Variationally Derived Intermediates
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DOI: 10.1021/acs.jctc.0c00106
Abstract: Free-energy calculations based on atomistic Hamiltonians and sampling are key to a first-principles understanding of biomolecular processes, material properties, and macromolecular chemistry. Here, we generalize the free-energy perturbation method and derive nonlinear Hamiltonian transformation sequences… read more here.
Keywords: energy differences; energy; variationally derived; differences variationally ... See more keywords
Determining the Free Carrier Density in CdxHg1–xTe Solid Solutions from Far-Infrared Reflection Spectra
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DOI: 10.1134/s1063782617130048
Abstract: A new contactless nondestructive technique for determining the free carrier density in single-crystal samples of CdxHg1–xTe solid solutions and multilayer epitaxial heterostructures based on them from farinfrared reflection spectra is proposed. The characteristic point and… read more here.
Keywords: xte solid; carrier density; cdxhg1 xte; density ... See more keywords