Meet our Working Groups (WGs)
WG1: X-ray diffraction
Within WG1, more than 40 academic and industrial researchers from different European countries have joined their expertise in solid-form screening and characterization to define protocols that will describe how results with the highest possible accuracy can be obtained and how computer algorithms can be verified. The initiative aims to conduct at least 40 highly accurate crystal structure determinations, including thermal displacements at several different temperatures, to serve as benchmarks for computational calculations of structures and their thermal expansion.
Paolo Pio Mazzeo
Short Bio
Paolo P. Mazzeo is an Assistant Professor in Chemistry at the University of Parma. His research is focused on Mechanochemistry and Crystal Engineering, mainly on the design, synthesis and characterization of cocrystals and crystalline sponges made of flexible MOF-guest systems. In particular, he is interested in the structural dynamic interpretation of the loading and release processes of active volatile guest molecules. He is also involved in the field of Time Resolved In-Situ (TRIS) monitoring of mechanochemical reactions by means of synchrotron radiation X-ray Powder diffraction. He is an expert crystallographer skilled in solid state characterization such as X-ray Diffraction from Single Crystals and Powder samples as well as Thermal analyses (DSC, TGA). He was awarded a PhD in Chemical Science at the University of Bologna in 2014 defending his thesis on solid-state luminescent metal-organic compounds for optoelectronic devices. After his PhD, he was hired as Crystallographer and Material Scientist at Excelsus Structural Solutions (Swiss) AG, located at the Swiss Light Source - Paul Scherrer Institute, where he dealt with Structure Solution and Refinement from XRPD data as well as qualitative and quantitative phase analyses of crystalline and amorphous materials. From 2017 to 2021, he carried out a post-doctoral fellowship at the University of Parma in the group of Crystal Engineering working on polymorphism of pharmaceutical compounds. Form 2021 he was appointed as senior researcher and in 2023 as assistant professor. He was chair of the ECA GIG01 “Group of European Young Crystallographers” and chair and founder of the Italian Young Crystallographers Group of the Italian Association of Crystallography (AIC). He was also chair or the AIC teaching committee and he is presently member of the AIC board. Along with research activities he is also committed in many outreach events.
WG2: Calorimetry
Working Group 2 gathers ca. 50 academic and industrial researchers from ca. 20 different European countries, having complementary skills in the characterization of solid forms using thermodynamics. The group is mainly focused on the accurate experimental determination of properties such as temperatures and enthalpies of fusion of polymorphs, temperatures and enthalpies of solid-solid phase transitions, or heat capacities. This information will provide sound benchmarks, to assist the WG5 efforts to develop, and advance beyond state of the art, “in silico” crystal structure prediction (CSP).
Manuel Piedade
Short Bio
Manuel Minas da Piedade is Full Professor of Chemistry and Biochemistry at the Faculty of Sciences, University of Lisbon (FCUL-ULisboa). He graduated in Chemical Engineering (1980) from Instituto Superior Técnico (IST-ULisboa), where he also obtained a PhD (1988), working on organometallic thermochemistry. He then embarked on a post doc at Caltech (Jack Beauchamp’s group), with a Fulbright scholarship, to study gas-phase ion-molecule reactions (1990-1991). He returned to IST (1992), where he obtained the Agregação degree in Chemistry (2003), before moving to FCUL (2003). During the latest sabbatical leave (2017-2018), he was Guest Scientist at BAM (Berlin), hosted by Franziska Emmerling. Manuel Minas da Piedad has been a member of the Editorial Boards of RSC Advances (2017-2022) and The Journal of Chemical Thermodynamics (2003-present). Recent positions include president of the Department of Chemistry and Biochemistry at FCUL (2020-2023), coordinator of the CQE research center site at FCUL (2020-2022), coordinator of the Materials Division of the College of Chemistry, ULisboa (2017-present), and president of the Physical-Chemistry Division of the Portuguese Chemical Society (2021-present) The current research interests are mainly focused on the energetics of molecules, crystals (nucleation, polymorphism, crystal engineering), and, very recently, also living cells.
WG3: Crystallization
WG3 regroups over 50 members who are actively involved with crystallization techniques. To get the necessary data on solid forms, one first needs to make the various accessible forms of a target compound. This is exactly the core purpose of WG3. By the combined efforts of crystallization experts all over Europe, we investigate how the various solid phases can be made in a robust manner from a solution process. We aim at not only getting chemically pure compounds, but we also want to make sure that are solids are phase-pure, which means a 100% single-phase crystalline material. WG3 typically aims at developing a robust crystallization process, which can be shared with colleagues all over Europe, so that everyone has easy and scalable access to the various solid-state forms of the compounds the action is studying.
Jelena Ladarevic
Short Bio
Jelena Lađarević is a senior research associate at the Department of Organic Chemistry, Faculty of Technology and Metallurgy, University of Belgrade. She graduated from the same Faculty at the Department of Biochemical Engineering and Biotechnology at 2010. She received her PhD in Chemistry with specialization in Organic Chemistry in 2015 by defending her thesis entitled: "Structural and solvatochromic properties of 5-(arylazo)-3-cyano-6-hydroxy-4-methyl-1-substituted-2-pyridones: experimental and quantum-chemical investigations". She has been holding the position of Senior Research Associate since 2021 and has teaching experience in the field of Organic Chemistry since 2022. Her research is mainly oriented on experimental organic chemistry: from synthesis, purification and characterization of heterocyclic compounds (particularly azo dyes) to their application in different fields, from biological systems to functional materials. The special focus of her research is the determination of relationship between molecular and crystal structures of organic compounds using both experimental and theoretical techniques.
WG4: Other methods to determine physical properties
The Working Group 4 (WG4) focuses on exploring additional experimental techniques and physical properties that provide information on the polymorphism of molecular crystals. The activities within WG4 include i) chemical thermodynamics endeavors, such as determining sublimation thermodynamic properties, solubility, and enthalpy of dissolution and ii) application of spectroscopic techniques, such as solid-state NMR, IR, and Raman spectroscopy.
The thermodynamic data obtained by WG4 are essential for evaluating the polymorphic stability of molecular crystals as a function of temperature. Spectroscopic techniques offer insights into lattice dynamics, crystal disorder, and polymorph identification. The obtained information is crucial for benchmarking computational approaches used in theoretical modeling of molecular crystals and crystal structure prediction, which is a primary goal of our COST action. Sublimation enthalpy, for instance, represents the closest experimental counterpart to calculated lattice energies, while sublimation pressure can be used to evaluate the Gibbs energy differences between polymorphic forms.
Currently, our working group comprises 45 members, and we actively seek individuals experienced in sublimation and solubility measurements, as well as the outlined spectroscopic techniques, to further enrich our team. If your expertise aligns with our research goals and you are eager to contribute, please do not hesitate to contact us.
Gabin Gbabode
Short Bio
Dr Gabin Gbabode has a Bachelor of Physics and a Master of Physics (speciality Lasers and condensed matter) both obtained at the University of Bordeaux, France in 1999 and 2001, respectively. He then entered the CPMOH laboratory (currently LOMA laboratory) in Bordeaux where he conducted his doctoral research works from 2001 to 2005 under the supervision of Dr Denise MONDIEIG. He defended his thesis entitled "Study of the Polymorphism and the Solid State Miscibility in the series of Saturated Fatty Acids" on July 21st, 2005. After two post-doctoral stays in CEA le Ripault (Monts, France) from 2005 to 2006 and in ULB (Brussels, Belgium) from 2007 to 2012, he was appointed Associated Professor at Rouen University in September 2012 where he, until now, pursues his teaching and research activities. His research interests focus on the study of polymorphism of organic compounds in various conditions (extreme temperatures, pressure, thin film geometry) and the mechanism of crystallization (nucleation and growth) which is the first unavoidable step that rules the formation of any given polymorph. He is a crystallographer specialist in X-ray powder diffraction techniques (crystal structure determination, related techniques such as X-ray reflectivity, grazing incidence X-ray diffraction). He is also skilled in other characterization techniques used to characterize molecular crystals and build phase diagrams such as thermal analysis (TG-DSC), polarized optical microscopy, atomic force microscopy and Infrared spectroscopy. His current research works concern the effect of confinement (thin films, porous particles) on the polymorphism of materials (APIs, organic semiconductors) and on the understanding of polymorph selection at the structural level.
WG5: Theoretical calculations
WG5, the “in silico” group is going to advance our ability to predict the relative stability of polymorphs, and if enantiotropic, their thermodynamic transition temperatures. Currently there are many approaches to calculating free energies of crystals, based on different potential energy surfaces (force-fields) and different ways of modelling the zero-point and temperature dependent motions of the molecules within the crystals. Advancing on lattice energy calculations (which are often remarkably successful due to cancellation of errors) will be very dependent on the system, the variation in thermal expansion, differences in the phonon spectra and disorder. The comparison with experiment will be vital, as there are many types of observed phase transition, though most proceed by nucleation and growth, and so differ in the approximations that can be made. This benchmarking on a range of systems is needed, as for CSP, the most important phases transitions are those that cannot be observed.
WG6: Data assessment
Working Group 6 is responsible for critically assessing, curating and storing the data that is collected during the COST Action. We will format the data into computer-readable files and tables, perform statistical analyses and set up a permanent repository where the scientific community can access the data. WG6 will also select a number of experimentally measured physical properties of different crystals, that will then be used to assess the performance of computational modelling (performed by WG5) in a blind test.