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Materias / palabras clave: Ab initio; Hamiltonian (control theory); Basis set; Plane wave; Statistical physics; Ab initio quantum chemistry methods; Density functional theory; Electronic structure; Phonon; Degrees of freedom (physics and chemistry...

The behaviour of Rogers's η parameter for enantiomorph-polarity estimation is examined theoretically and experimentally on simulated intensity data for seven well-assorted compounds. An alternative parameter x, based on...

The exact density functional for the ground-state energy is strictly self-interaction-free (i.e., orbitals demonstrably do not self-interact), but many approximations to it, including the local-spin-density (LSD) approxi...

35 pages, 8 figures.-- Printed version published on Mar 25, 2002.-- ArXiv pre-print available at: http://arxiv.org/abs/cond-mat/0111138

We present an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so called PBE generalized gradient functional with a predefined amount of exact exchange. The results ...

Previous article Next article An Algorithm for Least-Squares Estimation of Nonlinear ParametersDonald W. MarquardtDonald W. Marquardthttps://doi.org/10.1137/0111030PDFPDF PLUSBibTexSections ToolsAdd to favoritesExport Ci...

Methods of evaluating and comparing the performance of diagnostic tests are of increasing importance as new tests are developed and marketed. When a test is based on an observed variable that lies on a continuous or grad...

Following upon the general theory in Part I, a considerable simplification is here introduced in the treatment of the case where the grain centers of the new phase are randomly distributed. Also, the kinetics of the main...

The field of phase transitions and critical phenomena continues to be active in research, producing a steady stream of interesting and fruitful results. It has moved into a central place in condensed matter studies. Stat...

Probability Theory. Statistical Inference. Some Tests Based on the Binomial Distribution. Contingency Tables. Some Methods Based on Ranks. Statistics of the Kolmogorov-Smirnov Type. References. Appendix Tables. Answers t...

Factor analysis, path analysis, structural equation modeling, and related multivariate statistical methods are based on maximum likelihood or generalized least squares estimation developed for covariance structure models...

Simultaneous inference is a common problem in many areas of application. If multiple null hypotheses are tested simultaneously, the probability of rejecting erroneously at least one of them increases beyond the pre-speci...

In this paper, we study the statistical relationship between money and prices in Argentina during the last quarter of the 20th century. We first look at the unit root characteristics of the series which suggest dividing ...

The evolutionary history of a set of taxa is usually represented by a phylogenetic tree, and this model has greatly facilitated the discussion and testing of hypotheses. However, it is well known that more complex evolut...

BACKGROUND: The evolutionary analysis of molecular sequence variation is a statistical enterprise. This is reflected in the increased use of probabilistic models for phylogenetic inference, multiple sequence alignment, a...

Computational evolutionary biology, statistical phylogenetics and coalescent-based population genetics are becoming increasingly central to the analysis and understanding of molecular sequence data. We present the Bayesi...

Donoho and Johnstone (1994) proposed a method for reconstructing an unknown function f on [0,1] from noisy data d/sub i/=f(t/sub i/)+/spl sigma/z/sub i/, i=0, ..., n-1,t/sub i/=i/n, where the z/sub i/ are independent and...

Reproducibility is a defining feature of science, but the extent to which it characterizes current research is unknown. We conducted replications of 100 experimental and correlational studies published in three psycholog...

We describe MUSCLE, a new computer program for creating multiple alignments of protein sequences. Elements of the algorithm include fast distance estimation using kmer counting, progressive alignment using a new profile ...

Abstract In the early 1980s, a strategy for graphical representation of multivariate (multi‐species) abundance data was introduced into marine ecology by, among others, Field, et al. (1982). A decade on, it is instruct...

The probability of a configuration is given in classical theory by the Boltzmann formula $\mathrm{exp}[\ensuremath{-}\frac{V}{\mathrm{hT}}]$ where $V$ is the potential energy of this configuration. For high temperatures ...

Abstract Principal component analysis (PCA) is a multivariate technique that analyzes a data table in which observations are described by several inter‐correlated quantitative dependent variables. Its goal is to extrac...

The many functional partnerships and interactions that occur between proteins are at the core of cellular processing and their systematic characterization helps to provide context in molecular systems biology. However, k...

List of Boxes List of Tables and Figures Foreword Acknowledgments 1. Defining Content Analysis Is Content Analysis Easy? Is It Something That Anyone Can Do? A Six-Part Definition of Content Analysis 2. Milestones in the ...