Sergi Posada-Pérez, Juan de la Cierva-formación researcher at the Institute of Computational Chemistry and Catalysis

Starting 1st July 2021, Sergi Posada-Pérez has become a Juan de la Cierva-formación postdoc researcher of the Institute of Computational Chemistry and Catalysis (IQCC) working in the DiMoCat group.

Sergio Posada-Pérez received his BSc in Chemistry and MSc in Theoretical Chemistry from the Rovira and Virgili University. The Master thesis was carried out under the supervision of Prof. Josep Maria Poblet and Dr. Anna Clotet and it was graded as excellent.

His PhD studies, supervised by Prof. Francesc Illas and Dr. Francesc Viñes, were focused on environmental chemistry, developing new cost-effective catalysts to convert harmful greenhouse effect gases to valuable compounds by means of ab initio computations. The most remarkable achievement of his thesis was to discover an excellent and promising catalyst for green chemistry reactions, especially for the CO2 hydrogenation reaction towards CO and methanol. During his thesis, he published 10 papers (9 of them as first author). In addition, the thesis was graded as Excellent “cum laude” and he received the extraordinary PhD mention award 2017-2018. During his Ph.D. he also did two internships (with a total duration of 6 months) in two research groups with international reputation in his research field. The first one, was in the group of Dr. José Rodriguez at Brookhaven National Laboratory, interacting first-hand with experimental partners. As a result of this internship, two peer-reviewed articles were published in JACS and Catalysis, Science & Technology (including one backcover). The second stay was in the group of Prof. Nora de Leeuw, at the Cardiff University, where he conducted a new research project about the CO2 reduction reaction on Iron/nickel sulfides, published in PCCP in 2018.

From June 2018 till June 2021, he conducted postdoctoral research in the group of Prof. Geoffroy Hautier at Université Catholique de Louvain. He carried out a research project that allowed him to underpin the mechanisms and factors that govern the water interaction with several well-known cathode materials for Li-ion rechargeable aqueous batteries by means of computational simulations.

During his postdoc in the IQCC, he will study the molecular structure and charge transfer processes of hybrid fullerene:perovskite solar cells. His large experience using the VASP program will be very helpful!

We wish him good luck and great success in his research work at DiMoCat!

Dandan Chen, new doctor of the DiMoCat group

On 11th May 2021, Dandan Chen defended with success her PhD thesis entitled “Theoretical Study on the Aromaticity of Metallacycles and All-Metal Clusters in the Lowest Triplet State” supervised by Prof. Jun Zhu (Xiamen University) and Prof. Miquel Solà (UdG). She was awarded with the title of doctor for the University of Xiamen and the University of Girona. Congratulations, Dandan!

Dr. Chen had a predoctoral grant (State Scholarship Fund, No. 201906310040), awarded by the Chinese government, to carry out her PhD Thesis. She performed a research stay of about 1 year in the University of Girona during her PhD. She has published about twenty papers, including three J. Am. Chem. Soc., three Angew. Chem., two Chem. Commun. and one Acc. Chem. Res. We wish her good luck and great successes!!!


Dr. Jesús Antonio Luque Urrutia, new doctor of the DiMoCat group

On 26th March 2021, Jesús Antonio Luque Urrutia, “Xus”, defended with success his PhD thesis entitled “Computational Studies Oriented Towards the Development of a Greener Chemistry”. The PhD thesis was supervised by Dr. Albert Poater and Prof. Miquel Solà (see photo). The evaluation committee was composed by Dr. Josep M. Luis (University of Girona) as president, Dr. Laura Falivene (Università degli Studi di Salerno), and Dr. Diego Andrada (Saarland University) as secretary. The defense was done by videoconference due to the COVID-19 pandemic and the PhD thesis was qualified with the highest mark of Excellent.

During his PhD, Dr. Luque had an IFUdG grant awarded by the University of Girona and he has published seven papers, including a JACS and an ACS Catalysis. In the coming weeks, he will start a postdoc in the group of Prof. Albert Rimola at the Autonomous University of Barcelona. We wish him good luck and great successes!

PhD Thesis by Dr. Albert Artigas

On 31st January 2020, Dr. Albert Artigas defended his PhD Thesis entitled: “Cyclization reactions for the functionalization of fullerenes: Experimental and theoretical studies” supervised by Prof. Anna Roglans, Prof. Miquel Solà and Dr Agustí Lledó from the DiMoCat group at IQCC. The members of the evaluation committee were Prof. Roser Pleixats from UAB acting as a President, Prof. Thierry Achard from the Institut de Physique et Chimie des Matériaux de Strasbourg acting as a member, and Prof. Sílvia Osuna from the IQCC acting as a secretary.

Albert wrote a great Thesis and made a nice presentation! Congratulations, Albert!!!

Two new PhD students in the DiMoCat group

We have recently incorporated two new PhD students in our group with two cotutelle agreements.

First, Daniel Eduardo Trujillo that will perform a theoretical study of the electronic structure and reaction mechanisms of reactions of multiple-bound boron compounds that can activate C-C and C-H bonds. Daniel will be supervised by J. Oscar C. Jimenez-Halla and Gerardo Gonzalez in the University of Guanajauto (Mexico) and Miquel Solà in the University of Girona.

A photo of Daniel E. Trujillo

Second, Dandan Chen that will be working in the study of aromatic species with special emphasis in metalloaromatic species in excited states. Dandan will be supervised by Jun Zhu in Xiamen University (China) and Miquel Solà in the University of Girona.

A photo of Dandan Chen

We wish Daniel and Dandan a great success with their PhD research!

Visit of Kamila Pruszkowska

Kamila Pruszkowska is a PhD student supervised by Prof. Michal Cyranski in the University of Warsaw . She has been working in our group for the last six weeks working in the study of the 1,2-bis(4-methylbenzoylvinylamino)ethane and Ni (II) 1,3-bis(4-methylbenzoylvinylamino)propane Ni(II) complexes coordinated to pyridine, 4-dimethylaminopyridine, 4-metoxypyridine, N-methyloimidazole, and thiazole ligands. She has been financed by an HPC-Europa3 fellowship and during her stay in our group she has been supervised by Dr. Olga A. Stasyuk and Dr. Miquel Solà. We are very happy to have had her in our group! We hope she has enjoyed her stay!

Kamila in the center with Olga and Miquel

Dandan Chen will be working in the DiMoCat group for the next 18 months

Starting 4th September, we have a new visitor to our research group. Her name is Dandan Chen and she is a PhD student working in the group of Prof. Jun Zhu in the University of Xiamen (China). She will work with Dr. Miquel Solà on inorganic and organometallic species having aromaticity in their triplet states as a part of her PhD thesis. She will stay in Girona for about one year and a half. Welcome Dandan! Have a nice stay with us!

Dr. Anna Pla Quintana visiting researcher at UCDavis(California)

Dr. Anna Pla Quintana is visiting Prof. Jared T. Shaw laboratories at UCDavis (California) ( during a sabbatical term (September-December 2019) funded by a “Estancias de profesores e investigadores sénior en centros extranjeros” grant from the Ministerio de Ciencia, Innovación y Universidades. She will be involved in a project aimed to the synthesis of anticancer drugs using Rh-catalyzed carbene C-H insertion reactions. The mechanism of the transformation developed will also be studied theoretically in collaboration with Prof. Dean Tantillo (UCDavis) ( We wish Anna a great time in UCDavis!

Anna in her office in UCDavis.

Two new fellowships to Alex Díaz and Cristina Castanyer, PhD researchers in training

This week we have known that Alex Díaz has got the prestigious FPU fellowship of the Spanish Ministerio de Educación and Cristina Castanyer has got the FPI fellowship that the Spanish Ministerio de Ciencia awarded to the project CTQ2017-85341-P lead by Anna Pla and Miquel Solà. Alex Díaz is already a research in training supervised by Anna Pla and Anna Roglans and he is working on cyclization reactions catalized by Rh carbenes. Cristina Castanyer will start her PhD supervised by Anna Pla and Miquel Solà and she will work on [2+2+2] cycloadditions to fullerenes.

Congratulations to Àlex and Cristina!

Dariusz W. Szczepanik, Marie Skłodowska-Curie postdoc researcher at the Institute of Computational Chemistry and Catalysis

Starting 1st October 2018, Dariusz W. Szczepanik has become a Marie Skłodowska-Curie postdoc researcher of the Institute of Computational Chemistry and Catalysis (IQCC) working in the DiMoCat group. Dr. Szczepanik obtained his PhD at the Jagiellonian University (UJ) in 2013 with academic honours. His doctoral research in the field of mathematical chemistry, under the supervision of Prof. Janusz Mrozek and in collaboration with Prof. Roman F. Nalewajski (Jagiellonian University, Poland), concerned the probabilistic (bayesian) models of the chemical bond within the framework of the orbital communication theory and the theory of Markov’s chains. Since 2013, Dr. Szczepanik visited the IQCC in seven occasions with financial support coming from HPC-Europa in some of the cases. He is the author of the electron density of delocalized bonds (EDDB) method. He uses this method to investigate chemical bonding, electron delocalization, and aromaticity. During his postdoc in the IQCC, he will improve the EDDB algorithm, he will extend EDDB to correlated wavefunctions, and he will apply EDDB to systems of interest such as Hückel-Möbius hybrid aromatic planar metallacycles or Hückel-Möbius-Baird hybrid aromatic expanded porphyrins.

We wish him good luck in his research work!