/MDEA DES System    TS8 – Protonated MDEA–Bicarbonate Transition

Code snippets

Actions:

View data Download geometry

Files in This Item:

File	Size	Format	Retrieve
run.chk	88.15 MB	Text	Download
output.cml	2.19 MB	Chemical Markup Language	Download
run.com	287 B	Gaussian Input format	Download

Metadata:

Title:	/MDEA DES System TS8 – Protonated MDEA–Bicarbonate Transition
Authors:	Getman, Rachel Vicchio, Stephen Rabbani, S M Gulam Ikponmwosa, Osasumwen
Keywords:	Molecular dynamics Density functional Theory CO2 capture Ionic liquids Alkanolamines Deep Eutectic Solvents Chemisorption
Issue Date:	21-Jul-2026
Publisher:	Barcelona Supercomputing Center
Abstract:	Transition-state structure for water-assisted bicarbonate formation involving MDEA, CO₂, and water.
URI:	https://iochem-bd.bsc.es/browse/handle/100/501175
Appears in Collections:	CO₂ Chemisorption in Choline–Imidazolate DES - DOI: 10.19061/iochem-bd-6-686

Please use this identifier to cite or link to this item: https://iochem-bd.bsc.es/browse/handle/100/501175

Item files in Browse
HTML5 resume (see conditions inside)

ioChem-BD Browse module - Item page