Customising excitation properties of polycyclic aromatic hydrocarbons by rational positional heteroatom doping: the peri-xanthenoxanthene (PXX) case
Valentini, Cataldo, Gowland, Duncan, Bezzu, C. Grazia, Romito, Deborah, Demitri, Nicola, Bonini, Nicola, Bonifazi, Davide
Published in Chemical science (Cambridge) (01.06.2022)
Published in Chemical science (Cambridge) (01.06.2022)
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Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue
Abou Taka, Ali, Lu, Shao-Yu, Gowland, Duncan, Zuehlsdorff, Tim J., Corzo, Hector H., Pribram-Jones, Aurora, Shi, Liang, Hratchian, Hrant P., Isborn, Christine M.
Published in Journal of chemical theory and computation (10.05.2022)
Published in Journal of chemical theory and computation (10.05.2022)
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New approaches to study excited states in density functional theory: general discussion
Brandenburg, Jan Gerit, Burke, Kieron, Fromager, Emmanuel, Gatti, Matteo, Giarrusso, Sara, Gidopoulos, Nikitas I, Gori-Giorgi, Paola, Gowland, Duncan, Helgaker, Trygve, Hodgson, Matthew J. P, Lacombe, Lionel, Levi, Gianluca, Loos, Pierre-François, Maitra, Neepa T, Maurina Morais, Eduardo, Mehta, Nisha, Monti, Filippo, Mulay, Manasi R, Pernal, Katarzyna, Reining, Lucia, Romaniello, Pina, Ryder, Matthew R, Savin, Andreas, Sirbu, Dumitru, Teale, Andrew M, Thom, Alex J. W, Truhlar, Donald G, Wetherell, Jack, Yang, Weitao
Published in Faraday discussions (04.12.2020)
Published in Faraday discussions (04.12.2020)
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Challenges for large scale simulation: general discussion
Brandenburg, Jan Gerit, Burke, Kieron, Civalleri, Bartolomeo, Cole, Daniel J, Csányi, Gábor, David, Grégoire, Gidopoulos, Nikitas I, Gowland, Duncan, Helgaker, Trygve, Herbst, Michael F, Hourahine, Ben, Irons, Tom J. P, Jacob, Christoph R, Loos, Pierre-François, Mehta, Nisha, Mulay, Manasi R, Neugebauer, Johannes, Pernal, Katarzyna, Pribram-Jones, Aurora, Romaniello, Pina, Ryder, Matthew R, Savin, Andreas, Sirbu, Dumitru, Skylaris, Chris-Kriton, Truhlar, Donald G, Wetherell, Jack, Yang, Weitao
Published in Faraday discussions (04.12.2020)
Published in Faraday discussions (04.12.2020)
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Customising excitation properties of polycyclic aromatic hydrocarbons by rational positional heteroatom doping: the -xanthenoxanthene () case
Valentini, Cataldo, Gowland, Duncan, Bezzu, C. Grazia, Romito, Deborah, Demitri, Nicola, Bonini, Nicola, Bonifazi, Davide
Published in Chemical science (Cambridge) (01.06.2022)
Published in Chemical science (Cambridge) (01.06.2022)
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Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue
Dunnett, Angus J, Gowland, Duncan, Isborn, Christine M, Chin, Alex W, Zuehlsdorff, Tim J
Published in arXiv.org (14.07.2021)
Published in arXiv.org (14.07.2021)
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