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...
Publications
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215 publications
Highly accurate protein structure prediction with AlphaFold
Abstract Proteins are essential to life, and understanding their structure can facilitate a mechanistic understanding of their function. Through an enormous experimental effort ...
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...
The Strength of Weak Ties
Analysis of social networks is suggested as a tool for linking micro and macro levels of sociological theory. The procedure is illustrated by elaboration of the macro implicatio...
Molecular dynamics with coupling to an external bath
In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for stu...
Initial sequencing and analysis of the human genome
The human genome holds an extraordinary trove of information about human development, physiology, medicine and evolution. Here we report the results of an international collabor...
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...
A Theory of Social Comparison Processes
Hypothesis I: There exists, in the human organism, a drive to evaluate his opinions and his abilities. While opinions and abilities may, at first glance, seem to be quite differ...
MEGA11: Molecular Evolutionary Genetics Analysis Version 11
Abstract The Molecular Evolutionary Genetics Analysis (MEGA) software has matured to contain a large collection of methods and tools of computational molecular evolution. Here, ...
Law and Finance
This paper examines legal rules covering protection of corporate shareholders and creditors, the origin of these rules, and the quality of their enforcement in 49 countries. The...