Publications

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff ra...

Intraclass correlations: Uses in assessing rater reliability.

Reliability coefficients often take the form of intraclass correlation coefficients. In this article, guidelines are given for choosing among six different forms of the intracla...

<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...

Search and clustering orders of magnitude faster than BLAST

Abstract Motivation: Biological sequence data is accumulating rapidly, motivating the development of improved high-throughput methods for sequence classification. Results: UBLAS...

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene

We measured the elastic properties and intrinsic breaking strength of free-standing monolayer graphene membranes by nanoindentation in an atomic force microscope. The force-disp...

Generative Adversarial Nets

A global reference for human genetic variation

Development and testing of a general amber force field

Abstract We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber force fields for proteins and nucleic a...

The diagnosis of dementia due to Alzheimer's disease: Recommendations from the National Institute on Aging‐Alzheimer's Association workgroups on diagnostic guidelines for Alzheimer's disease

The National Institute on Aging and the Alzheimer's Association charged a workgroup with the task of revising the 1984 criteria for Alzheimer's disease (AD) dementia. The workgr...

The Coding Manual for Qualitative Researchers

An Introduction to Codes and Coding Chapter Summary Purposes of the Manual What Is a Code? Codifying and Categorizing What Gets Coded? The Mechanics of Coding The Numbers of Cod...