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Emerging opportunities and future directions: general discussion.
Althorpe SC, Barford W, Blumberger J, Bungey C, Burghardt I, Datta A, Ghosh S, Giannini S, Grünbaum T, Habershon S, Hammes-Schiffer S, Hay S, Iyengar S, Jones G, Kelly A, Komarova K, Lawrence J, Litman Y, Mannouch J, Manolopoulos D, Martens C, Maurer RJ, Melander M, Rossi M, Sakaushi K, Saller M, Schile A, Sturniolo S, Trenins G, Worth G. Althorpe SC, et al. Among authors: giannini s. Faraday Discuss. 2019 Dec 16;221(0):564-581. doi: 10.1039/C9FD90077B. Faraday Discuss. 2019. PMID: 31777883 No abstract available.
How to calculate charge mobility in molecular materials from surface hopping non-adiabatic molecular dynamics - beyond the hopping/band paradigm.
Carof A, Giannini S, Blumberger J. Carof A, et al. Among authors: giannini s. Phys Chem Chem Phys. 2019 Dec 11;21(48):26368-26386. doi: 10.1039/c9cp04770k. Phys Chem Chem Phys. 2019. PMID: 31793569
We have recently shown that surface hopping non-adiabatic molecular dynamics is a powerful method for prediction of charge transport mechanisms in organic materials and for near-quantitative prediction of charge mobilities at room temperature where the effects of nuclear zero-poi …
We have recently shown that surface hopping non-adiabatic molecular dynamics is a powerful method for prediction of charge transport mechani …
Zero-point energy and tunnelling: general discussion.
Althorpe SC , Alvertis AM , Barford W , Benson RL , Burghardt I , Giannini S , Habershon S , Hammes-Schiffer S , Hay S , Iyengar S , Kelly A , Komarova K , Lawrence J , Litman Y , Martens C , Maurer RJ , Plant D , Rossi M , Sakaushi K , Schile A , Sturniolo S , Tew DP , Trenins G , Worth G . Althorpe SC , et al. Among authors: giannini s. Faraday Discuss. 2019 Dec 16;221(0):478-500. doi: 10.1039/C9FD90075F. Faraday Discuss. 2019. PMID: 31796942 No abstract available.
774 results