skip to main content

Search for: All records

Creators/Authors contains: "Glendening, Eric D."

Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher. Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?

Some links on this page may take you to non-federal websites. Their policies may differ from this site.

  1. We describe the formal algorithm and numerical applications of a novel convex quadratic programming (QP) strategy for performing the variational minimization that underlies natural resonance theory (NRT). The QP algorithm vastly improves the numerical efficiency, thoroughness, and accuracy of variational NRT description, which now allows uniform treatment ofallreference structures at the high level of detail previously reserved only for leading “reference” structures, with little or no user guidance. We illustrate overall QPNRT search strategy, program I/O, and numerical results for a specific application to adenine, and we summarize more extended results for a data set of 338 species from throughout the organic, bioorganic, and inorganic domain. The improved QP‐based implementation of NRT is a principal feature of the newly releasedNBO 7.0program version. © 2019 Wiley Periodicals, Inc.

    more » « less