Equation of State Calculations by Fast Computing Machines
A general method, suitable for fast computing machines, for investigating such properties as equations of state for substances consisting of interacting individual molecules is ...
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The MOS 36-item short-form health survey (SF-36). I. Conceptual framework and item selection.
A 36-item short-form (SF-36) was constructed to survey health status in the Medical Outcomes Study. The SF-36 was designed for use in clinical practice and research, health poli...
The Iron Cage Revisited: Institutional Isomorphism and Collective Rationality in Organizational Fields
Instead of examining why organizations are dissimilar, this study explores why organizations tend to be increasingly and inevitably homogenous in their forms and practices. Orga...
Co-Integration and Error Correction: Representation, Estimation, and Testing
The relationship between co-integration and error correction models, first suggested in Granger (1981), is here extended and used to develop estimation procedures, tests, and em...
The SILVA ribosomal RNA gene database project: improved data processing and web-based tools
This FAIRsharing record describes: SILVA is a comprehensive, quality-controlled web resource for up-to-date aligned ribosomal RNA (rRNA) gene sequences from the Bacteria, Archae...
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
In the past, basis sets for use in correlated molecular calculations have largely been taken from single configuration calculations. Recently, Almlöf, Taylor, and co-workers hav...
<i>Coot</i>: model-building tools for molecular graphics
CCP4mg is a project that aims to provide a general-purpose tool for structural biologists, providing tools for X-ray structure solution, structure comparison and analysis, and p...
An Algorithm for Least-Squares Estimation of Nonlinear Parameters
Previous article Next article An Algorithm for Least-Squares Estimation of Nonlinear ParametersDonald W. MarquardtDonald W. Marquardthttps://doi.org/10.1137/0111030PDFPDF PLUSBi...
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...
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Abstract A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed. It is based on Becke's p...