GenIce: Hydrogen-Disordered Ice Generator

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

GenIce is an efficient and user-friendly tool to generate hydrogen-disordered ice structures. It makes ice and clathrate hydrate structures in various file formats. More than 100 kinds of structures are preset. Users can install their own crystal structures, guest molecules, and file formats as plugins. The algorithm certifies that the generated structures are completely randomized hydrogen-disordered networks obeying the ice rule with zero net polarization.

Original languageEnglish
JournalJournal of Computational Chemistry
DOIs
Publication statusAccepted/In press - 2017

Fingerprint

Ice
Hydrogen
Generator
Hydrates
Crystal Structure
Crystal structure
Polarization
Molecules
Zero

Keywords

  • Clathrate hydrates
  • Hydrogen-disordered ice
  • Ice polymorphs
  • Lattice generator
  • Zeolite

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

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title = "GenIce: Hydrogen-Disordered Ice Generator",
abstract = "GenIce is an efficient and user-friendly tool to generate hydrogen-disordered ice structures. It makes ice and clathrate hydrate structures in various file formats. More than 100 kinds of structures are preset. Users can install their own crystal structures, guest molecules, and file formats as plugins. The algorithm certifies that the generated structures are completely randomized hydrogen-disordered networks obeying the ice rule with zero net polarization.",
keywords = "Clathrate hydrates, Hydrogen-disordered ice, Ice polymorphs, Lattice generator, Zeolite",
author = "Masakazu Matsumoto and Takuma Yagasaki and Hideki Tanaka",
year = "2017",
doi = "10.1002/jcc.25077",
language = "English",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
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AU - Matsumoto, Masakazu

AU - Yagasaki, Takuma

AU - Tanaka, Hideki

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AB - GenIce is an efficient and user-friendly tool to generate hydrogen-disordered ice structures. It makes ice and clathrate hydrate structures in various file formats. More than 100 kinds of structures are preset. Users can install their own crystal structures, guest molecules, and file formats as plugins. The algorithm certifies that the generated structures are completely randomized hydrogen-disordered networks obeying the ice rule with zero net polarization.

KW - Clathrate hydrates

KW - Hydrogen-disordered ice

KW - Ice polymorphs

KW - Lattice generator

KW - Zeolite

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