Sustainable energy

Understanding excited-state processes and charge and energy transport is crucially important for developing practical sustainable energy solutions. We use quantum chemistry methods to understand the key steps relevant for solar energy harvesting, batteries, and fuel cells. Recent examples include computational studies of the singlet fission phenomenon and charge-transfer in electrochemically active bacteria.

317. G. Giudetti, Shaama M. Sharada, and A.I. Krylov
AIMD-based protocols for modeling exciplex fluorescence spectra and inter-system crossing in photocatalytic chromophores
J. Comp. Chem. , submitted (2024) Abstract 

209. M. H. Farag and A. I. Krylov
Singlet fission in perylenediimide dimers
J. Phys. Chem. C 122, 25753 – 25763 (2018) Abstract  PDF Supporting info

208. S. Xu, A. Barrozo, L. M. Tender, A. I. Krylov, and M. Y. El-Naggar
Multiheme cytochrome mediated redox conduction through Shewanella oneidensis MR-1 cells
J. Am. Chem. Soc.  140, 10085 – 10089 (2018) Abstract  PDF Supporting info

206. N. V. Korovina, J. Joy, X. Feng, C. Feltenberger, A. I. Krylov, S. E. Bradforth, and M. E. Thompson
Linker-dependent singlet fission in tetracene dimers
J. Am. Chem. Soc. 140, 10179 – 10190 (2018) Abstract  PDF Supporting info

201. A. Barrozo, M. Y. El-Naggar, and A. I. Krylov
Distinct electron conductance regimes in bacterial decaheme cytochromes
Angew. Chem. Int. Ed. 57, 6805 – 6809 (2018) Abstract  PDF Supporting info

173. X. Feng, D. Casanova, and A.I. Krylov
Intra- and inter-molecular singlet fission in covalently linked dimers
J. Phys. Chem. C 120, 19070 – 19077 (2016) Abstract  PDF Supporting info

170. X. Feng and A.I. Krylov
On couplings and excimers: Lessons from studies of singlet fission in covalently linked tetracene dimers
Phys. Chem. Chem. Phys. 18, 7751 – 7761 (2016) Abstract  PDF Supporting info

166. N.V. Korovina, S. Das, Z. Nett, X. Feng, J. Joy, A.I. Krylov, S.E. Bradforth, and M.E. Thompson
Singlet Fission in a covalently linked cofacial alkynyltetracene dimer
J. Am. Chem. Soc. 138, 617 – 627 (2016) Abstract  PDF Supporting info

157. A. V. Luzanov, D. Casanova, X. Feng, and A. I. Krylov
Quantifying charge resonance and multiexciton character in coupled chromophores by charge and spin cumulant analysis
J. Chem. Phys. 142, 224104 (2015) Abstract  PDF 

149. S. Matsika, X. Feng, A.V. Luzanov, and A.I. Krylov
What we can learn from the norms of one-particle density matrices, and what we can't: Some results for interstate properties in model singlet fission systems
J. Phys. Chem. A 118, 11943 – 11955 (2014) Abstract  PDF Supporting info

147. X. Feng, A.B. Kolomeisky, and A.I. Krylov
Dissecting the effect of morphology on the rates of singlet fission: Insights from theory
J. Phys. Chem. C 118, 19608 – 19617 (2014) Abstract  PDF Supporting info

143. A.B. Kolomeisky, X. Feng, and A.I. Krylov
A simple kinetic model for singlet fission: A role of electronic and entropic contributions to macroscopic rates
J. Phys. Chem. C 118, 5188 – 5195 (2014) Abstract  PDF 

140. X. Feng, A.V. Luzanov, and A.I. Krylov
Fission of entangled spins: An electronic structure perspective
J. Phys. Chem. Lett. 4, 3845 – 3852 (2013) Abstract  PDF Supporting info