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...
Publications
Explore 801 academic publications
Showing 12 of
801 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...
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 ...
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...
Maximum Likelihood from Incomplete Data Via the <i>EM</i> Algorithm
Summary A broadly applicable algorithm for computing maximum likelihood estimates from incomplete data is presented at various levels of generality. Theory showing the monotone ...
The Protein Data Bank
The Protein Data Bank (PDB; http://www.rcsb.org/pdb/ ) is the single worldwide archive of structural data of biological macromolecules. This paper describes the goals of the PDB...
Preferred Reporting Items for Systematic Reviews and Meta-Analyses: The PRISMA Statement
Systematic reviews and meta-analyses have become increasinglyimportant in health care. Clinicians readthem to keep up to date with their field (1, 2), and they areoften used as ...
MEGA X: Molecular Evolutionary Genetics Analysis across Computing Platforms
The Molecular Evolutionary Genetics Analysis (Mega) software implements many analytical methods and tools for phylogenomics and phylomedicine. Here, we report a transformation o...
PRISMA Extension for Scoping Reviews (PRISMA-ScR): Checklist and Explanation
Scoping reviews, a type of knowledge synthesis, follow a systematic approach to map evidence on a topic and identify main concepts, theories, sources, and knowledge gaps. Althou...
Rich Feature Hierarchies for Accurate Object Detection and Semantic Segmentation
Object detection performance, as measured on the canonical PASCAL VOC dataset, has plateaued in the last few years. The best-performing methods are complex ensemble systems that...
The ERA5 global reanalysis
Abstract Within the Copernicus Climate Change Service (C3S), ECMWF is producing the ERA5 reanalysis which, once completed, will embody a detailed record of the global atmosphere...