She was borned in 1971 in Madrid, she graduated in Chemistry at the Universidad Autónoma de Madrid, carried out a master thesis at the King’s College London, and obtained her PhD with honors in Chemistry in 1998 back at the Universidad Autónoma de Madrid. During her PhD she spent time at the King’s College London, the Dalhousie University in Canada and the Freie Universität in Berlin. In 1999 she moved to the Freie Universität Berlin as a postdoctoral research, where she obtained her Habilitation for Theoretical Chemistry in 2004. In 2005 she was awarded a Guest Professorship from Berlin Women Founds and in 2006 the highly renown Heisenberg Fellowship from the German Research Council (DFG). She was visiting scientist at Northwestern University short before she was appointed permanent Professor at the Friedrich-Schiller-University of Jena in Germany in 2007. In 2011 she became full Professor at the University of Vienna.
Among her recognitions, she received the SIGMA-ALDRICH award for best Young Researchers in 2005 and the Prize for Excellent Research in 2019 from the Spanish Royal Society of Chemistry, the Dirac Medal from the World Association of Theoretical and Computational Chemists in 2011, and a Honoris Causa doctorate by the University of Lorraine in 2018. She has been invited to deliver about 200 lectures and seminars, including the prestigious Löwdin lecture in 2014. In 2018, she was elected member of the International Academy of Quantum Molecular Sciences, Fellow of the European Academy of Sciences, and ChemPubSoc Europe Fellow. In 2019, she has been awarded a Gauß Professorship by the Göttingen Academy of Sciences and Humanities.
As 2019, she is author of more than 250 publications and has a h-index of 44. Her research is worldwide known for using highly accurate electronic structure methods to describe electronic excited states, developing molecular reaction dynamical methods and interfacing both fields to achieve basic understanding of light-induced processes as well as obtain quantitative predictions in molecules, biological systems and materials.