Alone we can do so little
together we can do so much

Josep M. Luis (1971) obtained his PhD at the University of Girona in 1999 with academic honours. His doctoral research under the supervision of Profs. J. Duran and J. Ll. Andrés received the UdG Doctoral Extraordinary Award. In 1999-2000 he did a postdoctoral stay in Santa Barbara (California, USA) with Prof. Kirtman. Furthermore, he has made other 11 short research stays abroad. Thanks to these stays he has established a fruitful collaboration with prestigious theoretical chemists such as Prof. Kirtman (University of California – Santa Barbara, USA), Dr. Robert Zalesny (Wroclaw University of Technology, Poland), Dr. Heribert Reis (National Hellenic Research Foundation, Greece), Prof. David Lauvergnat (CNRS and Université Paris-Sud, France), or Prof. Zhi-Ru Li (Jilin University, China). He was appointed assistant professor of the UdG in 2000. Since 2005, he holds a permanent position as Associate professor in the UdG.

He has supervised five doctoral theses (Miquel Torrent, 2000-2004, Mireia Güell, 2005- 2009, Marc Garcia, 2011-2015, Ferran Acuña, 2012-2016, Verònica Postils 2013-2018), and I am supervising three (Steven Roldan, 2015- , Sebastian Sitkiewicz, 2017-, Sergio Fernández, 2017-). The first three theses have obtained the UdG Doctoral extraordinary award, and the fifth is a candidate for the 2018 UdG extraordinary award. He is coauthor of about 115 scientific papers, which have received about 3200 citations (h- index = 34). He has served as member of the UdG Govern Council (2012-2016) and Academic Committee of Doctorate of Chemistry (2013-).

He works in the field of theoretical and computational chemistry. In the last years, his research interests have been mainly focused on six different topics: i) Development of new methods to compute the vibrational contributions to the non-linear optical properties (NLOPs); ii) Structure, reactivity and aromaticity of metal endofullerenes; iii) Theoretical study of the mechanism of the water oxidation and water reduction catalyzed by metal complexes; iv) Characterization and design of new molecular electrides, ionic compounds where isolated electrons acts as anions; v) Theoretical studies of the mechanism of C-H activation catalyzed by transition metal complexes. vi) Development of new tuned range-separated hybrids DFT functionals for the calculation of NLOPs.

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Anna Pla-Quintana (1978) obtained her Ph.D. in chemistry from the University of Girona (2000-2004) under the supervision of Prof. Anna Roglans. During this period she made a three-month secondment in the laboratories of Prof. Victor Snieckus at the Queen’s University of Kingston in Canada. In her pre-doctoral period, she combined research duties with teaching as she held a position as a junior lecturer. Shorter after receiving her doctorate, she moved to the Laboratoire de Chimie de Coordination in Toulouse as a Fundación Ramon Areces fellow to work with Prof. Jean-Pierre Majoral and Prof. Anne-Marie Caminade for two years (October 2005-September 2007). In October 2007, she returned to the University of Girona as a lecturer and was promoted to a permanent position in the Chemistry Department in October 2009. She is co-author of more than 50 papers in international peer-reviewed journals (including Chem. Rev., Chem. Soc. Rev., Angew. Chem. Int. Ed., Chem. Eur. J., Chem. Commun., Adv. Synth. Catal. and Org. Lett.) that have accumulated more than 1500 citations. She has supervised four Master’s theses and six Doctoral theses. She has been a member of the Science Faculty School Board since 2012 and was a member of the team that introduced the Master’s Degree in Advance Catalysis and Molecular Modelling (MACMoM), (2013-2014). She is currently secretary of the Biotechnology Board of Studies (since 2014) and of the MACMoM Board of Studies (since 2014).

She works in the field of organic and organometallic chemistry with the aim of developing methodologies that rapidly increase molecular complexity in a stereoselective manner. In recent years, her research interests have mainly focused on three research lines: i) the study of transition metal-catalyzed [2+2+2] cycloadditions involving alkenes and allenes, ii) the study of cyclizations through rhodium carbenoid intermediates involving carbene/alkyne metathesis and iii) the application of the developed methodologies to the functionalization of fullerenes for its use in optical and electronic devices. In all these projects special attention is paid to unravelling the mechanistic details that allow a more rational methodological development.

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Albert Poater (1979) finished the PhD studies in 2006 in the Theoretical and Computational Chemistry program under the supervision of Prof. Miquel Duran and Miquel Solà at the University of Girona, including short visits in Pontificia Universidad Católica (Santiago de Chile), with Prof. Alejandro Toro-Labbé (1 month in 2002); in Université de Montpellier II (France), with Prof. Odile Eisenstein (4 months in 2004); in Joint Research Centre (Ispra (Italy)), with Dr. Ana Gallegos and Prof. Andrew P. Worth (8 months, 2005-2006). After the PhD in Girona, he started a long postdoc in the group of Prof. Luigi Cavallo in Università degli studi di Salerno. In 2010 he got the prestigious Spanish Ramón y Cajal contract to work in the Catalan Institute of Water Research (ICRA). After two years, he moved to the Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona as an independent researcher, and since 2015 he was appointed as JIN Researcher. During the last eight years he has visited in a regular basis the prestigious lab of Prof. L. Cavallo in the University of Salerno, Prof. J. M. Basset at King Abdullah University of Science and Technology and Prof. R. Chauvin at LCC-Toulouse. He has supervised 2 Doctoral Theses. He is member of several societies and editorial boards, including Theoretical and Computational Chemistry; Advances in Computational Chemistry; Frontiers in Chemistry. As a whole and despite being relatively young, Dr. Poater has published nearly 160 papers, among them 13 in J. Am. Chem. Soc., 4 in Angew. Chem., 2 Chem. Sci., 2 Coord. Chem. Rev., 5 ACS Catal., 4 Chem. Commun., 16 in Chem. Eur. J., and 16 Inorg. Chem. His papers have received more than 3951 citations and he has an h index of 38 according to ISI (4800 citations and h=41 according to Google Scholar). Two of his papers have over 400 citations. Thus, Dr. Poater is the most cited computational chemist, and the second in chemistry, in Spain below 40 years.

His research interests have been focused on two main topics: understanding the mechanism involving bioinorganic and inorganic molecules; and organometallic catalysis. Although more than the half of my computational projects tried to give insight to experimental issues, there is another precious part that tries to make a step forward, in terms of prediction of reactivity, including the description of the sterics of a ligand by the vBur index, which is user friendly for experimentalists thanks to a web server. Overall, the next years will be based on the work in collaboration with the outstanding world experimental groups to ensure research of high quality; develop new strategies to improve the synthesis of candidate drugs thanks to olefin metathesis catalysts, get the right recipe to transform water in molecular hydrogen as a source of energy by ruthenium water oxidation catalysts, and last but not least the hydrogenation and fixation of CO2.

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Âgustí Lledó (1980) obtained his PhD at the University of Barcelona in 2006 under the supervision of Prof. Antoni Riera. He graduated with honours and received the Ph. D. Thesis Extraordinary Award from the Organic Chemistry Department. In 2007 he moved to The Scripps Research Institute (La Jolla, CA, USA) to carry out post-doctoral studies with Prof. Julius Rebek Jr. He returned to Barcelona in 2010 and joined the Institute for Research in Biomedicine (IRB Barcelona) as a “Juan de la Cierva” Researcher, receiving also a MSCA Career Integration Grant from the European FP7 program. In 2014 he moved to University of Girona (UdG) as a “Ramón y Cajal” Researcher. He is co-author of 26 scientific papers and a book chapter, and has supervised 1 doctoral Thesis and 1 MSc Thesis.

He works in the field of experimental organic chemistry, understood in a broad sense, with special focus on supramolecular chemistry. His research covers the following topics: i) the development of synthetic receptors for the development of host-guest chemistry and the study of fundamental aspects of molecular recognition; ii) the use of synthetic receptors as functional molecules for bioinspired catalysis; iii) the development of synthetic methodology in the area of transition metal catalyzed cycloaddition reactions, with an emphasis on the Pauson-Khand reaction and [2+2+2] cyclizations; and iv) the exploitation of transition metal catalysis in the synthesis of complex organic compounds, including fullerene derivatives and biologically relevant molecules.

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Anton J. Stasyuk (Omsk, Russia, 1985) obtained his Ph.D. at the Warsaw University of Technology in 2015 with academic honors. His doctoral research under the supervision of Profs. Michal Cyranski and Daniel Gryko were devoted to excited-state intramolecular proton transfer (ESIPT) study of 2-(2′-hydroxyphenyl) imidazo[1,2-a]pyridines and their fused analogues. After the Ph.D. defence, he did a short-term postdoctoral fellowship at National Taiwan University (Prof. P.-T. Chou group) and in 2016 postdoctoral research in Masaryk University, Czech Republic with Prof. P. Klan. In 2017 became a postdoctoral researcher in the University of Girona with Prof. Miquel Solà. In 2018, he received Juan de la Cierva formation fellowship.

His research activities span from an ab initio computational study of reactions mechanism in organic chemistry and endohedral clusters electronic properties to the photoinduced electron/exciton transfer processes and excited-state intramolecular proton transfer reactions with application to the organic optoelectronics.

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Olga Stasyuk was born (1985) and educated in Russia. After obtaining her MSc in chemistry she moved to Poland, where in 2015 she completed her PhD at the Warsaw University of Technology under the joint supervision of H. Szatylowicz and T.M. Krygowski. Her doctorate research was devoted to electron delocalization, tautomerism and intermolecular interactions of nucleobases. Then she moved to the Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences in Prague, where she worked as postdoctoral fellow under the supervision of Pavel Hobza. She was awarded 2 short-term postdoctoral fellowships (FEBS and HPC-Europa3) to visit the research group of M. Swart (UdG), where she worked on the reactivity of transition metal complexes in oxidation reactions. In 2018 she moved to the University of Girona (Spain), where she presently holds the position of Juan de la Cierva-formación postdoctoral researcher.

Her research focuses on the investigation of noncovalent interactions, bonding mechanism, tautomerism, aromaticity and substituent effects in carbo- and heterocycles. Currently she is also interested in computational design of carbon-based materials for organic electronics and energy conversion, and investigation of their photophysical properties. She investigates cycloaddition reactions mechanisms for carbon nanotubes and factors influencing the energetics and regioselectivity of these reactions.

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Stuart C. D. Kennington, born in 1992 in Cambridgeshire, England, received his MChem degree from the University of Warwick in 2015 in which he completed an Erasmus placement in the University of Barcelona with Prof. Fèlix Urpí. He then completed his Ph.D. thesis in organic chemistry under the supervision of Prof. Fèlix Urpí and Pedro Romea in 2020 at the University of Barcelona with an FI scholarship from the Generalitat de Catalunya. After spending a year in the pharmaceutical industry as a research chemist he started a Post-Doc position with a Margarita Salas scholarship (from the University of Barcelona) in the DiMoCat Group of the University of Girona under the supervision of Dr Anna Pla.

His main research interests span the fields of organometallic asymmetric catalysis, the design of new stereoselective methodologies and the total synthesis of biologically active molecules. His research during the Ph.D. thesis focused on new, catalysed, and asymmetric synthetic methodologies based on enolates and their application to the total synthesis of natural products. Specifically using nickel(II) catalysis in S_N1-like alkylation/aldol-like reactions of chiral enolate species, where the stereocontrol stems from an internal chiral auxiliary or later from a chiral nickel catalyst. His current research focus in his Post-Doc project in DiMoCat is in Rhodium based catalysis focusing on cyclisation reactions involving allenes, [2+2+2] reactions and de-symmetrisation processes.

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Yago García-Rodeja (Zaragoza, 1989) obtained is B.Sc in Chemistry (Zaragoza) in 2014 and his Ph.D. in Organic Chemistry (Madrid) in 2018 under the supervisión of Prof. Israel Fernández. During this period, he spent 3 months in the university of Oxford with Prof. Robert Paton. After the postdoctoral research in Pau (France, 2019-2022) with Prof. Karinne Miqueu he joined the DiMoCat Group as a María Zambrano Post-Doc with Prof. Miquel Solà.

His research interest combines the studies performed during his Ph.D. period –reactivity of polycyclic aromatic hydrocarbons (PAHs) and related compounds– and his Post-Doctoral stay, which has been focused on the reactivity and bonding analysis of transition metal complexes.

The study will aim to apply this knowledge to investigate the influence of metallaaromaticity on the reactivity and bonding situation of these complexes.

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Àlex Díaz (1995) graduated in Chemistry at the University of Girona in 2017 and then obtained a master degree in Molecular Modeling and Advanced Catalysis at the University of Girona in 2018. He is currently performing his PhD thesis under the supervision of Dr. Anna Pla and Prof. Anna Roglans.

His current research is focused on the development of transition metal catalyzed cascade reactions involving carbene/alkyne metathesis as the key step. He is also involved in experimental and computational mechanistic studies of [2+2+2] cycloaddition reactions.

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Sílvia Escayola (1994) was graduated in Chemistry at the University of Girona in 2016. The following year she obtained a Master degree in Advanced Catalysis and Molecular Modelling (MACMoM) at the same university. During that period, she has been doing research in the Institute of Computational Chemistry and Catalysis (IQCC) under the supervision of Dr. Lluís Blancafort and Dr. Ferran Feixas, and she also spends two months in the Donostia International Physics Center (DIPC) working with Dr. David Casanova. In September of 2018 she has joined the DiMoCaT group of the IQCC to start her PhD under the supervision of Prof. Miquel Solà, Dr. Albert Poater and Dr. Eduard Matito.

During her bachelor and master thesis, she was working in the computational study of photochemical processes in small and large biological systems. At this moment, she is focused in the study of molecular aromaticity, excited state aromaticity and the elucidation of reaction mechanisms.

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Cristina Castanyer (1995) was graduated in Chemistry at the University of Girona in 2017. The following year she obtained a Master degree in Organic Chemistry at the University of Barcelona. She is currently performing her PhD thesis under the supervision of Dr. Anna Pla and Prof. Miquel Solà.

She works in the field of organic and organometallic chemistry. Her current research is based on the functionalization of fullerenes by cyclization reactions and the study of the reaction mechanism of the developed reactions.

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Ricard López (1996) was graduated in Chemistry at the University of Girona in 2018. The following year he obtained a Master degree in Advanced Catalysis and Molecular Modelling (MACMoM) at the same university, affiliated to the Institute of Computational Chemistry and Catalysis (IQCC). He performed his master thesis in the DiMoCaT group, under the supervision of Dr. Agustí Lledó and in collaboration with Dr. Ferran Feixas. In April 2020 he started his PhD thesis in the DiMoCaT group (IQCC) under the supervision of Dr. Agustí Lledó in the field of supramolecular chemistry and catalysis.

He works in the field of supramolecular chemistry, specifically on asymmetric resorcinarene-based cavitands. His current research is focused on the rational design of new asymmetric cavitands, combining computational (ab initio and Molecular Dynamics simulations) and experimental studies for the cyclization and functionalitzation of terpenes and other natural products.

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Marc Montilla (1995) obtained his Bachelor’s degree in Chemistry at the University of Girona in 2017, completing the Master in Advanced Catalysis and Molecular Modeling the following year at the same university. In his Bachelor’s thesis as well as his Master’s thesis, he started working on topics regarding the decomposition of nonlinear optical properties, under the supervision of Dr. Josep M. Luis and Dr. Pedro Salvador, who are currently the supervisors for his PhD thesis.

He works in the field of theoretical and computational chemistry, interested in all kinds of unanswered theoretical questions that may lead to challenging investigations.

Currently working on the first genuinely origin-independent decomposition of (non)linear optical properties (based on a real-space decomposition of the energy, which also allows for a topological analysis of the property densities).

Also interested in methodologies to more accurately or rigorously calculate or decompose properties, preferably avoiding strategies that unnecessarily rely on the use of parameters and data-fitting, unless explicitly required by the definition of the methodology.

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Gibu George (1996) obtained his B.Sc. in Chemistry in 2017 and his M.Sc. in Pharmaceutical Chemistry in 2019, both at Mahatma Gandhi University (India). During his master’s, he worked under the supervision of Dr. Jayasree E.G at the University of Kerala (India). After that, he moved to Cochin University of Science and Technology (India) for about 3 months to work with Dr. Susmita De. In November 2020 he moved to Girona and joined Institute of Computational Chemistry and Catalysis (IQCC) to start his PhD under the Supervision of Prof. Miquel Solà and Dr. Antony Stasyuk.

During his master’s thesis, he was working in the bonding analysis of metal enethiolate aggregates using Quantum Theory of Atoms in Molecule (QTAIM) approach. After that, he was dealing with Computational studies of 2D materials, specially focussed on the effect of position and composition of sulfur dopant on the isomers of graphitic carbon nitride material.

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Roger Monreal-Corona (1998) was graduated in Chemistry at the Universitat Autònoma de Barcelona and Thompson Rivers University (Kamloops, BC, Canada) in 2020, joining the research teams of Prof. Nelaine Mora-Diez, Dr. Kinsgley Donkor and Dr. Dipesh Prema. In 2021, he obtained his Master’s in Advanced Catalysis and Molecular Modelling (MACMoM) at Universitat de Girona, carrying out research in the teams of Dr. Albert Poater and Dr. Anna Pla-Quintana.  In september 2021 he became a member of the DiMoCaT group to pursue his PhD under the supervision of Dr. Albert Poater, Dr. Anna Pla-Quintana, and Prof. Miquel Solà.

During his master’s thesis he worked on the computational and experimental development of carbene-related reactions. His PhD thesis is focused on the use of computational methods to predict the performance of chemical reactions and the subsequent experimental optimization of the best candidates for the studied transformations.

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Nicolas Joly (1997) obtained his Chemical Engineering Diploma and MSc in Molecular Chemistry at the Rennes School of Chemistry (ENSCR, France) in 2020. During his master’s, he did a 3-month internship at Gebze Technical university (Turkey) under the supervision of Dr. Fabienne Dumoulin, and spent 6 months at the University of Rennes (France) supervised by Dr. Jean-Luc Fillaut. After that, he moved to the University of Caen (France) to start his PhD in cotutelle with the University of Girona, supervised by Prof. Jean-Luc Renaud and Dr. Albert Poater. In September, he joined the Institute of Computational Chemistry and Catalysis (IQCC) for a 9-month stay.

During his master’s, he worked on the synthesis of phthalocyanines for therapeutic use, and the synthesis of tetrazoles for the functionalisation of surfaces. His current research is based on iron catalyzed hydrogen autotransfer reactions for alkylation/reduction of carbonyl compounds.

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Guillem Vila Siles (1999) is a PhD student in the DiMoCat research group. When he was undergraduate, he did his first contribution to science with his work titled “The molecular beauty of cardus marianus. Computational proposal of the protein target of silibinin”, where he studied the protein target of silibinin in collaboration with Dr. Aleix Viñolas and Dr. Joaquim Bosch. Then, he enrolled in a chemistry degree and after a collaboration with Dr. Josep Maria Luis and an internship in DIPC with Dr. Eduard Matito, he graduated in Chemistry degree at the University of Girona in 2021 with the best grade of the promotion. After that, he studied a master degree by IQCC, titled “Master in Advanced Catalysis and Molecular Modelling (MACMoM)”, where he acquired advanced knowledge about organic, inorganic, theoretical and experimental Chemistry. He get graduated at September. Related to his scientific career, nowadays he is working with Dr. Josep Maria Luis and also collaborating with Dr. Eduard Matito in the field of non-linear optical properties (NLOPs), studying the behavior of these properties and developing new density functional methods (DFM) for the accurate calculation of the NLOPs using the density functional theory (DFT). His main objective is to obtain a method that can predict correctly NLOPs in a very low computational time, and with a great accuracy/cost ratio. His research interests and expertise include computational chemistry, quantum chemistry and NLOPs. His short-term goal is to consolidate and expand his expertise in the field of computational chemistry, quantum chemistry and optical properties.

Nonlinear optics, electrical properties, electric-fields, method development

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Alex Iglesias-Reguant (1997) obtained his BSc degree in Chemistry at the University of Girona in 2019 and completed the Master in Advanced Catalysis and Molecular Modelling at the same university in 2020 under the supervision of Dr. Josep M. Luis. During his Bachelor’s and Master’s thesis he worked in the decomposition of interaction energy and nonlinear optical properties of several noncovalent interactions. Currently, he is carrying out his PhD studies under the supervision of Dr. Borys Ośmiałowski and Dr. Josep M. Luis on the effect halogen bonding in spectroscopy.

He works in the field of theoretical computational chemistry. His research interest have mainly been focused different features of noncovalent interactions, such as their physical nature, their effect on different molecular properties… He is currently working on the interaction energy decomposition into physical terms of noncovalent halogen bonding interaction, and studying the effect of halogen bonding on the photophysical properties of different chromophores. His latest research has been focused on a brand-new method to decompose the changes on the IR spectrum originated by halogen bonding interaction. He is also interested in biological systems, catalysis, machine learning…

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