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Williams, IH and Wilson, PB 
ORCID: https://orcid.org/0000-0003-0207-2246,
2017.
SULISO: the Bath suite of vibrational characterization and isotope effect calculation software.
SoftwareX, 6, pp. 1-6.
ISSN 2352-7110
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Abstract
Isotope effects are subtle but powerful probes of chemical reaction mechanisms and environmental conditions, with applications across chemical, biological and earth sciences. Their meaningful interpretation often relies on calculations based upon fundamental theories for their origin. The SULISO suite consists of four programs for the calculation of vibrational frequencies and isotope effects. CAMVIB is a broad vibrational characterization code developed for analysis of calculated harmonic frequencies and of normal modes in terms of internal coordinates. LIPFR calculates isotopic partition function ratios for pairs of isotopically substituted whole molecules, corresponding to conventional methodology, whereas UJISO is designed to perform similar calculations on subsets of atoms from very large systems. CUTOFF is a utility which truncates a force-constant matrix for a large system to obtain a smaller matrix appropriate for a specified subset of atoms.
| Item Type: | Journal article |
|---|---|
| Publication Title: | SoftwareX |
| Creators: | Williams, I.H. and Wilson, P.B. |
| Publisher: | Elsevier |
| Date: | 2017 |
| Volume: | 6 |
| ISSN: | 2352-7110 |
| Identifiers: | Number Type 10.1016/j.softx.2016.11.001 DOI S2352711016300358 Publisher Item Identifier 1314487 Other |
| Rights: | © 2016 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). |
| Divisions: | Schools > School of Animal, Rural and Environmental Sciences |
| Record created by: | Jill Tomkinson |
| Date Added: | 17 Jun 2020 14:10 |
| Last Modified: | 31 May 2021 15:19 |
| URI: | https://irep.ntu.ac.uk/id/eprint/40028 |
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