Staff

Oriol Clop oriolclopponsa@ub.edu Oriol Clop obtained his degree in Chemistry at the University of Barcelona in 2019. His undergraduate research project, titled “Synthesis of imine ligands for complexation with lanthanides with potential single-molecule magnet applications”, guided him in his first steps in the organic synthesis. The following year he kept growing in the field when he obtained his Master’s degree in Organic Chemistry at the University of Barcelona (2020), with his Final Master Project “Synthetic studies on polyheterocyclic ligands for complexation with metal ions: potential applications in molecular devices”. After obtaining his Master’s degree he worked in the private sector in an organic synthesis company developing new potential bioactive compounds for pharmaceutical companies. In 2023 he returned to UB where he started his PhD studies in organic synthesis under the supervision of Dr. Eliseo Ruiz and Dr. Silvia Gómez in a research topic focused on the synthesis of chiral systems to test its properties in molecular electronics. Pablo Atance pabloatance47@ub.edu 0009-0000-6245-0259 Pablo Atance obtained the degree in Chemisty at the Complutense University of Madrid in 2022. During his undergraduate period, he showed great interest in the field of Electrochemical Biosensors, with his research project being “Tackling CD147 exosome-based cell-cell signaling by electrochemical biosensing for early colorectal cancer detection”. This work was directed by Rebeca M. Torrente and Susana Campuzano (Department of Analytical Chemistry). During his master’s degree in Chemistry (Industrial Chemistry) at the University of Valencia, he continued to study Electrochemical Biosensors applied to biochemical cases (“Aptasensors for the recognition of allergenic allergenic proteins in food”).  Currently, he is a PhD student of the Electronic Structure Group under the supervision of Dr. Albert C. Aragonès and Dr. Silvia Gómez, in which he will study new methodologies in molecular spintronic to 2D materials using Scanning Tunneling Microscopy technique (STM). Arnau Garcíaarnau.garcia@ub.edu 0009-0003-2708-1605 arnau_garcia5 Arnau obtained his degree in Chemistry at the University of Barcelona in 2022. During his undergraduate time, he showed a strong interest in the field of Computational Chemistry, the topic of his Final Degree Project (TFG). The following year he kept growing in the field when he obtained his master’s degree in Atomistic and Multiscale Computational Modelling in Physics, Chemistry and Biochemistry. In his Final Master Project (TFM) he studied the correlation between charge transfer and charge transport in bidimensional covalent organic frameworks (COFs) for optoelectronic applications under the supervision of Dra. Maria Fumanal. In 2023 he started his PhD studies (FPI grant) in Theoretical Chemistry and Computational Modelling at the UB under the supervision of Dr. Jordi Cirera, in which he will study the behavior of spin-crossover (SCO) devices inserted in carbon nanostructures, such as carbon nanohoops, nanoribbons, graphene layers and nanotubes. Adriana Silvestreadriana.silvestre@qi.ub.edu 0000-0003-3404-2498 ASilvestreLlora Adriana Silvestre Llora obtained the degree in Chemistry at the University of Valencia in 2020. Her undergraduate research project was “Study of ligand substitution reactions to obtain new ruthenium complexes of interest both for their magnetic and biomedical properties”. During her master’s degree in chemical sciences and technologies at the University of Granada in 2021, she continued working on the coordination and magnetic field with the investigation in “Single Molecule Magnets based on Co(II) ion coordination compounds with trigonal prism geometry”. After that she move to the University of Barcelona to work in our group as a research technician for one year and nowadays, she is a PhD student under the supervision of Prof. Eliseo Ruiz and Dr. Silvia Gómez and the research investigation is focuses on the synthesis and improvement of the relaxation times of the complexes for quantum computing. Laia Navarrolaia.navarro@qi.ub.es 0000-0001-9165-7937 laianavarro18 Laia Navarro got her degree in Chemistry with honors from the University of Barcelona (UB) in 2019. During her undergraduate time, she showed a strong interest in the field of Computational Chemistry, the topic of her Final Degree Project (TFG), which was done in the electronic structure group at IQTC-UB. Laia completed her background in Computational Chemistry by coursing the master’s degree in Atomistic and Multiscale Computational Modelling in Physics, Chemistry and Biochemistry. She was awarded a grant to complete the master’s program. In her Final Master Project (TFM) she expanded her previous work in the multiscale modeling of metal-organic cages with spin-crossover (SCO) behavior under the supervision of Dr. Jordi Cirera. She started her PhD studies in 2020 (Predocs-UB grant) in Theoretical Chemistry and Computational Modelling at the UB supervised by Dr. Jordi Cirera and Prof. Eliseo Ruiz, in which she will study the host-guest interaction in tuning the spin-crossover properties of porous materials.  Mauri Regaladojmregaladoaguilar@ub.edu 0000-0002-1838-5610 Joan Cardonajoan.cardona@ub.edu 0009-0000-7940-8137 Joan Cardona attained his degree in Chemistry at University of Barcelona (UB) in 2021. His undergraduate project featured the synthesis and study of coordination compounds which exhibited magnetic properties, involving host-guest interactions, done in the Magnetism and Functional Molecules Group (GMMF). Joan broadened his knowledge in the field of materials by completing the Applied Materials Chemistry Master’s degree at UB, where he dabbled with computational chemistry working on his Final Master Project under the supervision of Jesús Jover, tackling SN2 reaction barrier prediction. In late 2023, Joan started his Theoretical Chemistry and Computational Modeling PhD under the supervision of Prof. Eliseo Ruiz & Dra. Silvia Gómez-Coca at UB, whilst participating in a project named AIQUANEURO with collaboration with Universitat Politècnica de Catalunya (UPC) studying magnetic and electronic properties of qubits at a computational level. Àlex Solèjaume.alexandre.sole@upc.edu 0000-0002-2071-9317 Currently working with the joint UPC/UB project AIQUANEURO. At the same time, I am pursuing a PhD at the Image Processing Group, UPC, under the supervision of Javier Ruiz-Hidalgo. Interested in topics related to graph neural networks and self-supervised learning. Previously, Research Fellow at Istituto Italiano di Tecnologia, Research Assistant at Vicomtech, and Research Assistant at TU Delft. I obtained my MSc in Telecommunications Engineering (2020) and a BSc in Telecommunications Technologies and Services Engineering (2018) at Universitat Politècnica de Catalunya. During my studies, I did stays at Télécom ParisTech and TU Delft.

Dr. David Casanovadavid.casanova@ehu.eus David Casanova Casas is presently Ikerbasque researcher at the University of the Basque Country and at the Donostia International Physics Center. Currently, his research interests mainly focus on the development and implementation of electronic structure methods for the study of molecular excited states, the computational study of organic cromophores to be employed as molecular sensitizers in Grätzel solar cells, as well as in the development and application of computational tools for the study of the symmetry properties of the molecular electronic structure. Benjamin Peignébenjamin.peigne@qi.ub.es I was born in 1982 in Chartres, France. I studied physics and chemistry at the university of Nantes in France and had a Master degree in molecular chemistry with theoretical chemistry as speciality at the university of Rennes, France. I joined the Electronic Structure Group in september 2006 in order to carry out my PhD thesis on the diatomic molecules complexation and activation by biomimetic systemes under the supervision of Dr. Gabriel AULLÓN. In addition to my interest in computational chemistry, I love cooking and rollerskating. Eduard Cremadeseduard.cremades@gmail.com I am about to finish my PhD thesis in the Electronic Structure Group with Prof. Eliseo Ruiz which I started on 2006. I am interested in single molecule magnets, from polynuclear 3d complexes to mononuclear 3d and lanthanide single ion magnets. Primilary, I work with SIESTA, GAUSSIAN and MOLCAS to compute the exchange coupling constants and anisotropy constants or g tensors. I have been working also with transport calculation through single molecules with SMEAGOL software. Lindley Maxwell Villacorta lindley.maxwell@qi.ub.es I was born in 1984 in Tocopilla Chile and graduated in Chemistry at the University Catholic of north. I’m a member of the Electronic Structure group since 2012. My working of PhD is the synthesis the mononuleares complexes of transition metals with very high magnetic anisotropy. Another line are solid heptazine complex as a ligand with transition metals, in this line ligands derived from the use heptazine to synthesize molecules and type systems MOF with solvothermal synthesis and microwave, under the supervision of Dr. Eliseo Ruiz.  In my free time I practice mountaineer, bodyboard and runnig. Andrés Falcetoandres.falceto@qi.ub.es I was born in 1989 in Barbastro, a small city in Aragón (Spain), and got my degree in Chemistry at the University of Barcelona. I became a member of the Electronic Structure group in 2011 where I will start my PhD studies.I have been working on symmetry content of the molecular orbitals for diferent inorganic complexes, under the supervision of Dr. David Casanova and Prof. Santiago Álvarez. I love climbing, and I have traveled all over Catalunya and found lots of lovely places to practice my passion. Dr. Jorge Echeverría jorge.echeverria@qi.ub.es After getting my degree in chemistry from the University of Zaragoza I moved to the University of Barcelona, where I obtained my PhD in 2010 under the supervision of Prof. Santiago Alvarez and thanks to a FPU scholarship. Then, I spent four years as a postdoc in the CEMES-CNRS (Toulouse, France) working with Prof. Christian Joachim in the design and theoretical development of molecular machinery. During my stay in Toulouse I was awarded a Marie Curie fellowship under the Beatriu de Pinós program. In 2015 I moved to the Electronic Structure group of the University of Barcelona, where I am currently a Ramón y Cajal researcher. My research interests are twofold: the study of noncovalent interactions and their implications in materials and crystal design, and on the other hand, the design and conception of single-molecule devices such as switches and rotors with potential applications in nanotechnology.  Juan Diego Velasquezjuan.velasquez@qi.ub.edu Alejandro Martín Rodríguezjamrtn92@gmail.com Martín Amozamartin_amoza@hotmail.com

Dr. Silvia Gómez silvia.gomez@qi.ub.esInorganic Chemistry DepartmentFacultat de Química Universitat de BarcelonaDiagonal, 645 08028 Barcelona, Spain 0000-0002-2299-4697 SilviaGomezCoca Silvia Gómez Coca obtained her bachelor’s degree in Chemistry (2007) from University of Alicante, and the Master’s degree (2010) and the PhD (2013) in Chemistry at the Inorganic Chemistry Department of the Universitat de Barcelona, under the supervision of Prof. Eliseo Ruiz. Since the PhD she has always combined computational and experimental chemistry. After her PhD, she spent more than three years abroad (2015-2018) as a postdoctoral researcher in the group of Prof. Kim Dunbar at Texas A&M University (USA), and in the group of Dr. Edina Rosta at King’s College London (UK). She performed a couple of months postdoctoral research stay at King’s College London (UK) in the group of Dr. Ismael Diez-Perez. At the end of 2018 she returned to the University of Barcelona with a Beatriu de Pinós postdoctoral fellowship (2018-2021) and she is now Lecturer at the Inorganic and Organic Department. Her main research interests include the fields of molecular magnetism, supramolecular chemistry, molecular electronics and biocatalysis, and she uses inorganic, coordination and computational chemistry as tools to unanswered questions in these fields. Biography & Scientific Curriculum Education Positions Awards, Scholarships Scientific Stays

Dr. Jordi Cirera jordi.cirera@qi.ub.esInorganic Chemistry DepartmentFacultat de Química Universitat de BarcelonaDiagonal, 645 08028 Barcelona, Spain 0000-0002-9564-9819 j_cirera I was born in Barcelona (1979) and got my degree in chemistry in 2002. In 2006 I obtained my PhD in chemistry working on the interplay between electronic structure and stereochemistry in transition metal complexes under the supervision of Profs. Santiago Alvarez and Eliseo Ruiz. I spent several years in California working on the theoretical modeling of spectroscopic properties of copper metalloproteins and spin-crossover processes in metal-organic frameworks (MOFs). My research interests focus on the study of the electronic structure in spin-crossover systems of varying complexity, from molecules to clusters to condensed phases using different computational tools.  I am currently a «Ramon y Cajal» research associate at Universitat de Barcelona.

Prof. Eliseo Ruiz +34 93 4037058eliseo.ruiz@qi.ub.es Inorganic Chemistry DepartmentFacultat de Química Universitat de BarcelonaDiagonal, 645 08028 Barcelona, Spain 0000-0001-9097-8499 eliseoruizsabin Eliseo Ruiz was born in Neuilly-Sur-Seine in 1965 and studied Chemistry (1988) and Physics (1991) in Barcelona where he obtained his PhD in Chemistry with Prof. Santiago Alvarez.  He did postdoctoral work at Université de Montréal with Prof. Dennis R. Salahub in 1993-94, was appointed as Associate Professor at the University of Barcelona in 2001 and became Professor of Inorganic Chemistry in 2011. His actual research interests are mainly centered in the use of theoretical methods to study the magnetic and transport properties of inorganic systems.  In recent years he has been also involved in the synthesis and characterization of supramolecular, magnetic and bidimensional systems. Furthermore, the work in transport properties has been also extended to the experimental part by using STM breakjunction tecniques. Since 1991 he has been teaching different courses (Inorganic Chemistry, Supramolecular Chemistry, Molecular Electronics, …) in the area of Inorganic Chemistry for graduate and undergraduate students in Chemistry, Physics and Geology. Biography & Scientific Curriculum Education Positions Awards, Scholarships Scientific Stays