1. A First‐Principles‐Based Sub‐Lattice Formalism for Predicting Off‐Stoichiometry in Materials for Solar Thermochemical Applications: The Example of Ceria. Issue 9 (17th August 2020) Authors: Sai Gautam, Gopalakrishnan; Stechel, Ellen B.; Carter, Emily A. 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) ↗
2. Ab initio kinetics studies of hydrogen atom abstraction from methyl propanoate. Issue 6 (22nd January 2016) Authors: Tan, Ting; Yang, Xueliang; Ju, Yiguang; Carter, Emily A. Journal: Physical chemistry chemical physics Issue: Volume 18:Issue 6(2016) Page Start: 4594 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Ab initio pressure-dependent reaction kinetics of methyl propanoate radicals. Issue 46 (4th November 2015) Authors: Tan, Ting; Yang, Xueliang; Ju, Yiguang; Carter, Emily A. Journal: Physical chemistry chemical physics Issue: Volume 17:Issue 46(2015) Page Start: 31061 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Assessing cathode property prediction via exchange-correlation functionals with and without long-range dispersion corrections. Issue 43 (28th October 2021) Authors: Long, Olivia Y.; Sai Gautam, Gopalakrishnan; Carter, Emily A. Journal: Physical chemistry chemical physics Issue: Volume 23:Issue 43(2021) Page Start: 24726 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. ChemInform Abstract: New Concepts and Modeling Strategies to Design and Evaluate Photo‐Electro‐Catalysts Based on Transition Metal Oxides. Issue 23 (16th May 2013) Authors: Liao, Peilin; Carter, Emily A. Journal: ChemInform Issue: Volume 44:Issue 23(2013) Page Start: no Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Density functional theory + U analysis of the electronic structure and defect chemistry of LSCF (La0.5Sr0.5Co0.25Fe0.75O3−δ). Issue 17 (15th April 2016) Authors: Ritzmann, Andrew M.; Dieterich, Johannes M.; Carter, Emily A. Journal: Physical chemistry chemical physics Issue: Volume 18:Issue 17(2016) Page Start: 12260 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Density functional theory investigation of the electronic structure and defect chemistry of Sr1−xKxFeO3. (27th July 2016) Authors: Ritzmann, Andrew M.; Dieterich, Johannes M.; Carter, Emily A. Journal: MRS communications Issue: Volume 6:Number 3(2016:Sep.) Page Start: 145 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Issue 47 (21st October 2022) Authors: Teale, Andrew M.; Helgaker, Trygve; Savin, Andreas; Adamo, Carlo; Aradi, Bálint; Arbuznikov, Alexei V.; Ayers, Paul W.; Baerends, Evert Jan; Barone, Vincenzo; Calaminici, Patrizia; Cancès, Eric; Carter, Emily A.; Chattaraj, Pratim Kumar; Chermette, Henry; Ciofini, Ilaria; Crawford, T. Daniel; De ... Journal: Physical chemistry chemical physics Issue: Volume 24:Issue 47(2022) Page Start: 28700 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Effect of transition-metal-ion dopants on the oxygen evolution reaction on NiOOH(0001). Issue 29 (12th July 2018) Authors: Tkalych, Alexander J.; Martirez, John Mark P.; Carter, Emily A. Journal: Physical chemistry chemical physics Issue: Volume 20:Issue 29(2018) Page Start: 19525 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. First-principles assessment of hole transport in pure and Li-doped NiO1. Issue 27 (21st July 2015) Authors: Alidoust, Nima; Carter, Emily A. Journal: Physical chemistry chemical physics Issue: Volume 17:Issue 27(2015) Page Start: 18098 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗