Ultrafast and radiationless electronic excited state decay of uracil and thymine cations: computing the effects of dynamic electron correlation
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Autori:
Javier Segarra-Martí, Thierry Tran, Michael J. Bearpark
Pubblicato in:
Physical Chemistry Chemical Physics, Numero 21/26, 2019, Pagina/e 14322-14330, ISSN 1463-9076
Editore:
Royal Society of Chemistry
DOI:
10.1039/c8cp07189f
Computing the Ultrafast and Radiationless Electronic Excited State Decay of Cytosine and 5‐methyl‐cytosine Cations: Uncovering the Role of Dynamic Electron Correlation
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Autori:
Javier Segarra‐Martí, Thierry Tran, Michael J. Bearpark
Pubblicato in:
ChemPhotoChem, Numero 3/9, 2019, Pagina/e 856-865, ISSN 2367-0932
Editore:
Wiley
DOI:
10.1002/cptc.201900105
Modeling multidimensional spectral lineshapes from first principles: application to water-solvated adenine
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Autori:
Javier Segarra-Martí, Francesco Segatta, Tristan A. Mackenzie, Artur Nenov, Ivan Rivalta, Michael J. Bearpark, Marco Garavelli
Pubblicato in:
Faraday Discussions, Numero 221, 2020, Pagina/e 219-244, ISSN 1359-6640
Editore:
Royal Society of Chemistry
DOI:
10.1039/c9fd00072k
Molecular Vertical Excitation Energies Studied with First-Order RASSCF (RAS[1,1]): Balancing Covalent and Ionic Excited States
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Autori:
Thierry Tran, Javier Segarra-Martí, Michael J. Bearpark, Michael A. Robb
Pubblicato in:
The Journal of Physical Chemistry A, Numero 123/25, 2019, Pagina/e 5223-5230, ISSN 1089-5639
Editore:
American Chemical Society
DOI:
10.1021/acs.jpca.9b03715
