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Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study
Sauri, Vicenta, Serrano-Andrés, Luis, Shahi, Abdul Rehaman Moughal, Gagliardi, Laura, Vancoillie, Steven, Pierloot, Kristine
Published in Journal of chemical theory and computation (11.01.2011)
Published in Journal of chemical theory and computation (11.01.2011)
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Journal Article
Proton/Hydrogen Transfer Mechanisms in the Guanine–Cytosine Base Pair: Photostability and Tautomerism
Sauri, Vicenta, Gobbo, João P, Serrano-Pérez, Juan J, Lundberg, Marcus, Coto, Pedro B, Serrano-Andrés, Luis, Borin, Antonio C, Lindh, Roland, Merchán, Manuela, Roca-Sanjuán, Daniel
Published in Journal of chemical theory and computation (08.01.2013)
Published in Journal of chemical theory and computation (08.01.2013)
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Journal Article
Tuning the Photophysical Properties of anti-B18H22: Efficient Intersystem Crossing between Excited Singlet and Triplet States in New 4,4′-(HS)2-anti-B18H20
Saurí, Vicenta, Oliva, Josep M, Hnyk, Drahomír, Bould, Jonathan, Braborec, Jakub, Merchán, Manuela, Kubát, Pavel, Císařová, Ivana, Lang, Kamil, Londesborough, Michael G. S
Published in Inorganic chemistry (19.08.2013)
Published in Inorganic chemistry (19.08.2013)
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Journal Article
Distinct Photophysics of the Isomers of B18H22 Explained
Londesborough, Michael G. S, Hnyk, Drahomír, Bould, Jonathan, Serrano-Andrés, Luis, Sauri, Vicenta, Oliva, Josep M, Kubát, Pavel, Polívka, Tomáš, Lang, Kamil
Published in Inorganic chemistry (06.02.2012)
Published in Inorganic chemistry (06.02.2012)
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Journal Article
A distance-dependent parameterization of the extended Hubbard model for conjugated and aromatic hydrocarbons derived from stretched ethene
Schmalz, Thomas G., Serrano-Andrés, Luis, Sauri, Vicenta, Merchán, Manuela, Oliva, Josep M.
Published in The Journal of chemical physics (21.11.2011)
Published in The Journal of chemical physics (21.11.2011)
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Journal Article
Distinct Photophysics of the Isomers of B 18 H 22 Explained
Londesborough, Michael G. S., Hnyk, Drahomír, Bould, Jonathan, Serrano-Andrés, Luis, Sauri, Vicenta, Oliva, Josep M., Kubát, Pavel, Polívka, Tomáš, Lang, Kamil
Published in Inorganic chemistry (06.02.2012)
Published in Inorganic chemistry (06.02.2012)
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Journal Article
Tuning the Photophysical Properties of anti -B 18 H 22 : Efficient Intersystem Crossing between Excited Singlet and Triplet States in New 4,4′-(HS) 2 - anti -B 18 H 20
Saurí, Vicenta, Oliva, Josep M., Hnyk, Drahomír, Bould, Jonathan, Braborec, Jakub, Merchán, Manuela, Kubát, Pavel, Císařová, Ivana, Lang, Kamil, Londesborough, Michael G. S.
Published in Inorganic chemistry (19.08.2013)
Published in Inorganic chemistry (19.08.2013)
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Journal Article