1. Carbon species solvated in molten carbonate electrolyser cell from first-principles simulations. (21st April 2021) Authors: Carof, Antoine; Coudert, François-Xavier; Corradini, Dario; Lesnicki, Dominika; Desmaele, Elsa; Vuilleumier, Rodolphe Journal: International journal of hydrogen energy Issue: Volume 46:Number 28(2021) Page Start: 15008 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Charge Tranport: Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals (Adv. Theory Simul. 9/2020). Issue 9 (7th September 2020) Authors: Giannini, Samuele; Ziogos, Orestis George; Carof, Antoine; Ellis, Matthew; Blumberger, Jochen Journal: Advanced theory and simulations Issue: Volume 3:Issue 9(2020) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor–acceptor system. (3rd October 2016) Authors: Spencer, Jacob; Scalfi, Laura; Carof, Antoine; Blumberger, Jochen Journal: Faraday discussions Issue: Volume 195(2016) Page Start: 215 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Flickering Polarons Extending over Ten Nanometres Mediate Charge Transport in High‐Mobility Organic Crystals. Issue 9 (6th July 2020) Authors: Giannini, Samuele; Ziogos, Orestis George; Carof, Antoine; Ellis, Matthew; Blumberger, Jochen Journal: Advanced theory and simulations Issue: Volume 3:Issue 9(2020) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics – beyond the hopping/band paradigm. Issue 48 (3rd December 2019) Authors: Carof, Antoine; Giannini, Samuele; Blumberger, Jochen Journal: Physical chemistry chemical physics Issue: Volume 21:Issue 48(2019) Page Start: 26368 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗