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...
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5,834 publications
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...
MizAR 60 for Mizar 50
As a present to Mizar on its 50th anniversary, we develop an AI/TP system that automatically proves about 60% of the Mizar theorems in the hammer setting. We also automatically ...
Electric Field Effect in Atomically Thin Carbon Films
We describe monocrystalline graphitic films, which are a few atoms thick but are nonetheless stable under ambient conditions, metallic, and of remarkably high quality. The films...
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...