1. Barcelona Supercomputing Center
  2. BSC host
  3. Computational_PFAS_Data

ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
FBSAA_1.inpDownload
output.cmlDownload
Referenced by:

Manuscript title: Integrating Computational Chemistry and Ion Mobility Spectrometry into Non-Targeted Analysis Workflows for the Structural Elucidation of Emerging PFAS

Journal: J. Am. Soc. Mass. Spectrom.

Metadata:

Title: /PFASA FBSAA
Authors: Armentrout, Peter
Ieritano, Christian
Dodds, James
Hopkins, Scott
Baker, Erin
Fry, Allison
Keywords: PFAS
Issue Date: 3-Jul-2026
Publisher: Barcelona Supercomputing Center
Abstract: DFT_OptFreq_CCSDT
URI: https://iochem-bd.bsc.es/browse/handle/100/500788
Appears in Collections:Computational_PFAS_Data - DOI: 10.19061/iochem-bd-6-679

Show full item record
Share Facebook Twitter Email


Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/500788

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License