Comparative fit indexes in structural models.
Normed and nonnormed fit indexes are frequently used as adjuncts to chi-square statistics for evaluating the fit of a structural model. A drawback of existing indexes is that th...
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Numerical Heat Transfer and Fluid Flow
The Special Issue "Numerical Heat Transfer and Fluid Flow 2022" contains scientific articles on experiments and simulations of heat transfer in compressible and incompressible f...
Compressed sensing
Suppose x is an unknown vector in Ropf <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">m</sup> (a digital image or signal); we pla...
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff ra...
Intraclass correlations: Uses in assessing rater reliability.
Reliability coefficients often take the form of intraclass correlation coefficients. In this article, guidelines are given for choosing among six different forms of the intracla...
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
Two organolead halide perovskite nanocrystals, CH(3)NH(3)PbBr(3) and CH(3)NH(3)PbI(3), were found to efficiently sensitize TiO(2) for visible-light conversion in photoelectroche...
<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-tem...
HTSeq—a Python framework to work with high-throughput sequencing data
Abstract Motivation: A large choice of tools exists for many standard tasks in the analysis of high-throughput sequencing (HTS) data. However, once a project deviates from stand...
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Generalized gradient approximations (GGA’s) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang...