Browsing Artículos by Author "Jornet Somoza, Joaquim"

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      Electronic Descriptors for Supervised Spectroscopic Predictions 

      De Armas Morejón, Carlos Manuel; Montero Cabrera, Luis A.; Rubio Secades, Angel; Jornet Somoza, Joaquim (American Chemical Society, 2023-03)
      Spectroscopic properties of molecules hold great importance for the description of the molecular response under the effect of UV/vis electromagnetic radiation. Computationally expensive ab initio (e.g., MultiConfigurational ...
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      Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite system 

      Tancogne Dejean, Nicolas; Oliveira, Micael J. T.; Andrade, Xavier; Appel, Heiko; Borca, Carlos H.; Le Breton, Guillaume; Buchholz, Florian; Castro, Alberto; Corni, Stefano; Correa, Alfredo A.; De Giovannini, Umberto; Delgado, Alain; Eich, Florian G.; Flick, Johannes; Gil, Gabriel; Gómez, Adrián; Helbig, Nicole; Hübener, Hannes; Jestädt, René; Jornet Somoza, Joaquim; Larsen, Ask H.; Lebedeva, Irina V.; Lüders, Martin; Lopes Marques, Miguel A.; Ohlmann, Sebastian T.; Pipolo, Silvio; Rampp, Markus; Rozzi, Carlo A.; Strubbe, David A.; Sato, Shunsuke A.; Schäfer, Christian; Theophilou, Iris; Welden, Alicia; Rubio Secades, Angel (American Institute of Physics, 2020)
      Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging ...
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      Pitfalls on evaluating pair exchange interactions for modelling molecule-based magnetism 

      Fumanal, Maria; Jornet Somoza, Joaquim; Vela, Sergi; Novoa, Juan J.; Ribas-Arino, Jordi; Deumal, Mercè (Royal Society of Chemistry, 2021-09-07)
      Molecule-based magnetism is a solid-state property that results from the microscopic interaction between magnetic centres or radicals. The observed magnetic response is due to unpaired electrons whose coupling leads to a ...
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      Real-Time Propagation TDDFT and Density Analysis for Exciton Coupling Calculations in Large Systems 

      Jornet Somoza, Joaquim; Lebedeva, Irina V. (American Chemical Society, 2019-06)
      Photoactive systems are characterized by their capacity to absorb the energy of light and transform it. Usually, more than one chromophore is involved in the light absorption and excitation transport processes in complex ...