Density-functional thermochemistry. III. The role of exact exchange
Despite the remarkable thermochemical accuracy of Kohn–Sham density-functional theories with gradient corrections for exchange-correlation [see, for example, A. D. Becke, J. Che...
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2,097 publications
Projector augmented-wave method
An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural wa...
From ultrasoft pseudopotentials to the projector augmented-wave method
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energ...
The PRISMA 2020 statement: an updated guideline for reporting systematic reviews
The Preferred Reporting Items for Systematic reviews and Meta-Analyses (PRISMA) statement, published in 2009, was designed to help systematic reviewers transparently report why ...
The Measurement of Observer Agreement for Categorical Data
This paper presents a general statistical methodology for the analysis of multivariate categorical data arising from observer reliability studies. The procedure essentially invo...
Case Study Research: Design and Methods
"This new edition Case Study Research has been carefully revised, updated, and expanded while retaining virtually all of the features and coverage of the second edition. Robert ...
Gapped BLAST and PSI-BLAST: a new generation of protein database search programs
The BLAST programs are widely used tools for searching protein and DNA databases for sequence similarities. For protein comparisons, a variety of definitional, algorithmic and s...
CLUSTAL W: improving the sensitivity of progressive multiple sequence alignment through sequence weighting, position-specific gap penalties and weight matrix choice
The sensitivity of the commonly used progressive multiple sequence alignment method has been greatly improved for the alignment of divergent protein sequences. Firstly, individu...
Self-Consistent Equations Including Exchange and Correlation Effects
From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of sl...
Preferred Reporting Items for Systematic Reviews and Meta-Analyses: The PRISMA Statement
se ha posicionado como un centro de referencia asistencial y académica, con la proyección de conformar clínicas o centros de excelencia.Para lograr este objetivo, es indispensab...
Fast and accurate short read alignment with Burrows–Wheeler transform
Abstract Motivation: The enormous amount of short reads generated by the new DNA sequencing technologies call for the development of fast and accurate read alignment programs. A...