A smooth particle mesh Ewald method
The previously developed particle mesh Ewald method is reformulated in terms of efficient B-spline interpolation of the structure factors. This reformulation allows a natural ex...
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7,136 publications
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...
<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-tem...
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
Generalized gradient approximations (GGA’s) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang...
The meaning and use of the area under a receiver operating characteristic (ROC) curve.
A representation and interpretation of the area under a receiver operating characteristic (ROC) curve obtained by the "rating" method, or by mathematical predictions based on pa...
BLAST+: architecture and applications
Abstract Background Sequence similarity searching is a very important bioinformatics task. While Basic Local Alignment Search Tool (BLAST) outperforms exact methods through its ...
The Strengthening the Reporting of Observational Studies in Epidemiology (STROBE) Statement: Guidelines for Reporting Observational Studies
Much biomedical research is observational. The reporting of such research is often inadequate, which hampers the assessment of its strengths and weaknesses and of a study's gene...
The qualitative content analysis process
Abstract Title. The qualitative content analysis process Aim. This paper is a description of inductive and deductive content analysis. Background. Content analysis is a method t...
Self-interaction correction to density-functional approximations for many-electron systems
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, inc...
Statistical mechanics of complex networks
Complex networks describe a wide range of systems in nature and society, much\nquoted examples including the cell, a network of chemicals linked by chemical\nreactions, or the I...