upward

First principle modeling

D Kosenkov, PyFREC - Software for excitation energy transfer modeling


O Kuhn, Frenkel Exciton Dynamics: A Theoretical Perspective, in Handbook of Organic Materials for Electronic and Photonic Devices, ed O Ostroverkhova (Elsevier, 2018) – google

M Schroter, S D Ivanov, J Schulze, S P Polyutov, Y Yan, T Pullerits, O Kuhn, Exciton-vibrational coupling in the dynamics and spectroscopy of Frenkel excitons in molecular aggregates, PR 831, 1 (2019)


W Peng, D Brey, S Giannini, D DellAngelo, I Burghardt, J Blumberger, Exciton Dissociation in a Model Organic Interface: Excitonic State-Based Surface Hopping versus Multiconfigurational Time-Dependent Hartree, JPCL 13, 7105 (2022)

R Binder, D Lauvergnat, I Burghardt, Conformational Dynamics Guides Coherent Exciton Migration in Conjugated Polymer Materials: First-Principles Quantum Dynamical Study, PRL 120, 227401 (2018)

T R Nelson, D Ondarse-Alvarez, N Oldani, B Rodriguez-Hernandez, L Alfonso-Hernandez, J F Galindo, V D Kleiman, S Fernandez-Alberti, A E Roitberg, S Tretiak, Coherent exciton-vibrational dynamics and energy transfer in conjugated organics, Nat Commun 9, 2316 (2018)

T Nelson, S Fernandez-Alberti, A E Roitberg, S Tretiak, Conformational disorder in energy transfer: beyond Forster theory, PCCP 15, 9245 (2013)

F Sterpone, R Martinazzo, A N Panda, I Burghardt, Coherent excitation transfer driven by torsional dynamics: a model Hamiltonian for PPV type systems, Z Phys Chem 225, 541 (2011)

T A Papadopoulos, L Muccioli, S Athanasopoulos, A B Walker, C Zannoni, D Beljonne, Does supramolecular ordering influence exciton transport in conjugated systems? Insight from atomistic simulations, Chem Sci 2, 1025 (2011)

E V Emelianova, S Athanasopoulos, R J Silbey, D Beljonne, 2D excitons as primary energy carriers in organic crystals: the case of oligoacenes, PRL 104, 206405 (2010)

D Beljonne, C Curutchet, G D Scholes, R J Silbey, Beyond Forster resonance energy transfer in biological and nanoscale systems, JPCB 113, 6583 (2009)

S Athanasopoulos, E V Emelianova, A B Walker, D Beljonne, Exciton diffusion in energetically disordered organic materials, PRB 80, 195209 (2009)

S Athanasopoulos, E Hennebicq, D Beljonne, A B Walker, Trap Limited Exciton Transport in Conjugated Polymers, JPCC 112, 11532 (2008)

E Hennebicq, G Pourtois, G D Scholes, L M Herz, D M Russell, C Silva, S Setayesh, A C Grimsdale, K Mullen, J-L Bredas, D Beljonne, Exciton migration in rigid-rod conjugated polymers: An improved Forster model, JACS 127, 4744 (2005)

S Tretiak, C Middleton, V Chernyak, S Mukamel, Bacteriochlorophyll and carotenoid excitonic couplings in the LH2 system of purple bacteria, JPCB 104, 9540 (2000)

S Tretiak, C Middleton, V Chernyak, S Mukamel, Exciton Hamiltonian for the bacteriochlorophyll system in the LH2 antenna complex of purple bacteria, JPCB 104, 4519 (2000)