SEXIE - a microcomputer program for the calculation of coordination shells and geometries

DOI10.1016/0010-4655(92)90059-8zbMath0875.65023OpenAlexW1992803554MaRDI QIDQ1366154

Bernhard Rupp

Publication date: 28 October 1997

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/0010-4655(92)90059-8

zbMATH Keywords

crystal structureX-ray absorption spectroscopybond anglesbond distancecoordination geometriescoordination shellsEXAFSFORTRAN microcomputer program

Mathematics Subject Classification ID

Probabilistic models, generic numerical methods in probability and statistics (65C20) Statistical mechanics of crystals (82D25) Atomic physics (81V45) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Uses Software

• SEXIE

Cites Work

• Unnamed Item

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