Fellows of the project

About my PhD project

The focus of the present project will be on the accurate modelling of the light-harvesting process in both natural and artificial systems. Addressing the problem calls for new theoretical and computational approaches able to reproduce the microscopic process based on an accurate description of both the interacting pigments and the environment. Only a strategy based upon an integration of models with different length and time scales can achieve the required completeness.

About Me

I attended a school named after the famous German chemist Hermann Staudinger and started, as the logical consequence, a study of chemistry at the Ruprecht-Karls University in Heidelberg. But I never developed much love for the most common subject, especially organic chemistry. Instead I tried my best to study as many courses related to theoretical and physical chemistry as possible. Therefore both my bachelor and master thesis were about theoretical chemistry. The former in the group of prof. dr. Lorenz Cederbaum and the later under supervision of PD Alexander Kuleff.

About my PhD project

Organic photovoltaics (OPVs) represent a highly attractive choice in terms of low cost and flexibility for harnessing green energy. However, low efficiencies are still present in OPVs. To overcome this limitation firstly a deep insight of the OPV operation is required. The OPVs devices are based on the formation of free charges carriers from an excited state, where different processes, including recombination of charges, compete. One way to improve their efficiency is by including in the donor and acceptor systems chemical functional groups, such as highly polarizable groups, that favour the charge separation and promote the photocurrent. Our proposal, supported by experimental measurements of the power conversion efficiency of different donor/acceptor combinations, intends to design this kind of materials with promising applications in OPV. We will focus our analysis of the electron-transfer rates of the embedded active blend (donor/acceptor) mainly by using the semi-classical Marcus theory. In order to fully consider the environment effects, two embedding models will be used namely the Frozen Density Embedding and Discrete Reaction Field, both implemented in the Amsterdam Density Functional package. Thus, we intend to characterize the nature of the charge transfer and charge separated states in order to generalize our findings, looking for a new generation of OPV materials. This project will be done in collaboration between University of Groningen, University of Valencia and SCM as the secondment partner as well as the developer of the ADF code.

About Me

I come from Barinas, Venezuela where I started my academic career as a theoretical chemist. I hold a MSc. In Chemistry where I worked in Quantum Optics field and a second MSc. in Theoretical Chemistry and Computational Modelling where I studied the relativistic effects in Gold-complexes. I enjoy mathematical modelling, relativity theory, spectroscopy and its applications to chemical problems; I would say I am theoretician by default. In my daily life, I think of myself as an autonomous and self-taught person that loves cats and sports.

About my PhD project

This project is aimed at the design of materials for organic solar cells with efficient Multiple Exciton Generation (MEG). MEG has high potential use in photovoltaic materials: if this process can be controlled, higher efficiencies can be reached since multiple exciton may lead to multiple charge carriers after absorption of one photon. Important aspects that have to be studied are the potential energy surfaces (PES) of the relevant excited states in the diabatic and in the adiabatic representation, the couplings between them, and the nonadiabatic dynamics. Accurate PESs and couplings will be obtained by a method based on the nonorthogonal configuration interaction approach. The dynamics will be based on the surface hopping method, with a semi-empirical QM/MM representation of the electronic energies and wave functions. This project is in collaboration between 2 universities (University of Groningen and University of Pisa) and a secondment (Simune Atomistic Simulation). This project is embedded in the FOM Focus project ‘Next Generation Organic Photovoltaics’ at the University of Groningen that has a role in the development of the nonorthogonal configuration interaction approach. The University of Pisa has a leading role in the development and application of excited state dynamics.

About Me

Before I came to Taiwan in 2011 to pursue my first master in Chemical Engineering, I had no idea about quantum chemistry, but this subject had attracted me since then. Unfortunately, I did not get any opportunities to study the basic about it. At the end of 2012 there was an open call for Erasmus Mundus scholarship in Theoretical Chemistry and Computational Chemistry (TCCM). I applied for this program and got the scholarship. In 2013, I started my second master in TCCM program at the University of Valencia. The first year of this master was difficult because I had to catch up many things that I had never learned before, such as programming in fortran, linux operating system, molecular quantum mechanics, theory of quantum chemical calculations, and many more. I also started my research project in the second semester with the Quantum Chemistry Excited State Valencia (QCEXVAL) group. The topic of my master thesis is the use of CASSCF/CASPT2 and RASSCF/RASPT2 methods to investigate the photophysical and photochemical properties of photosensitizers porphycene and benzophenone. I have learned a lot during those time and they are enjoyable! Even now, I really like working on my project. Working in excited state is always exciting! Should you require any further detail about my project, I am happy to share it with you!

About my PhD project

Distributed computing will be exploited to the end of carrying out ab initio simulations of chemical processes (electronic structure, nuclei dynamics, rate coefficients) by means of workflow managed applications (grid empowered molecular simulation) combining the selected usage of High Performance and High Throughput computers. Simulations will be focused on processes related to the storage of alternative energies as chemical energy thanks to the reduction of carbon dioxide. During the thesis work the student will be trained to develop concurrent software on innovative platforms, to assemble his/her own applications out of packages developed by the members of the COMPCHEM community. The Perugia group (University of Perugia) will provide the ESR with necessary access to the grid infrastructure as well as to the basic expertise to achieve an efficient use of the resources. Efforts will be continued in further developing collaboration within related virtual organizations, porting related codes and exploiting the potentialities of heterogeneous platforms. The University Paul Sabatier Toulouse III contribution to this PhD project concerns the theoretical study of the electronic structure of the involved molecular systems with particular reference to necessity of developing standard formats for data produced by different ab initio packages and its extension to dynamical calculations, whereas the role of the non-academic partner (PLC SYSTEM in Acerra) for the secondment is to provide the access to a prototype apparatus on which testing experimental and theoretical features of the project.

About Me

I was born in Barcelona, Catalonia and since I took my degree studies in chemistry I have had a predilection for physical chemistry and more concretely to the simulation of chemical systems with a clear application to "real world" problems. My working experiences have given me an even higher willed to investigate for problems that have an immediate application. My Graduate Degree Thesis consisted of the simulation of intermolecular interactions between ions and dipolar/quadrupolar molecules to give an explanation to the Na+ /K+ pump of cells. My Master Thesis has been focused on the simulation of gas adsorption on Metal-Organic Frameworks by means of molecular simulations (GCMC and MD) and DFT studies. This last field regarding new energy strategies from a chemical point of view is the one that have awaken more interest in me. So much is so that I have decided to enroll in having a PhD in this field.

About my PhD project

Carbon Nanotubes (CNT) have been proven to be a very promising material for the 21st century. After being synthesized for the first time in 1991, a huge community of researchers rapidly formed and is steadily growing since then. CNTs have potential applications in many different fields such as electronics, energy storage and biotechnology just to name a few. In order to progress faster in these fields, theoretical investigations are of crucial importance to guide the experiments in the right direction. During this PhD, I will perform in the first part highly accurate electronic structure calculations on CNTs, both to characterize their electronic properties and to study their interaction with a selected range of compounds. In the second part, I will extract from the obtained results relevant parameters in order to carry on the research and study the systems from a dynamical point of view. The two main target applications of this theoretical investigations are to be found in energy storage and novel magnetic materials. An industrial partner is also involved, the Italian supercomputing center CINECA, where I will spend three months out of the three years.

About Me

I was born and grew up in a small village in the Italian part of Switzerland since I moved to Zurich to start university in 2009. I obtained my bachelor and master degrees in computational science and engineering at ETH, specializing in theoretical chemistry and physics after deciding to drop the computational neuroscience direction. A key role of this decision was the time spent during my master thesis, in which I got interested in all the mathematical and methodological infrastructure behind theoretical chemistry and physics. However, my choice to pursue a PhD was not taken for granted, since I always leaned towards industry for my professional future. Nonetheless, considering the stimulating environment that academia offers, I decided to follow this way. I am very excited about this PhD program, as much for the research topic I am studying as for the mobility and the network of people involved in it.

About my PhD project

Among transition-metal's molecules, ruthenium nitrosyl complexes (RuX(NO)L4) offer not only a wide range on technological applications such as optical switches, data storage, medicine, but also important knowledge in the fundamental of chemical bonding and photochemical reactions. During the first part of my PhD project in Paul Sabatier University, I will perform state of art ab-initio calculations on such ruthenium complexes, working out accurate potential energy surfaces (PESs) featuring intersystem crossings, conical intersections and excitation energies estimation, in order to investigate possible photoisomerization and photodissociation pathways. Calculated PESs will be used in the second part of work at Vienna University, where I will carry out ab-initio or TD-DFT molecular photodynamics (MD) to evaluate rate coefficients of the involved photochemical processes. The industrial partner is SCM in Amsterdam, a software house currently developing softwares for chemical and material simulations. In that company I will implement TD-DFT algorithms for quantum dynamics simulations.

About Me

I was born in Catanzaro (Italy) and I spent my early years in Squillace, a beautiful town near the Ionian Sea in South Italy. Thanks to my parents I quickly started to be interested and fascinated about science ant technology. For this reason I decided to do my bachelor studies in chemistry at Universita della Calabria. During the second year I discovered quantum mechanics and I was really fascinated about the strange and amazing effects that arise from the quantum mechanical investigation of molecules. Therefore after my bachelor degree I decided to move to Perugia where I joined and got the european master degree in Theoretical Chemistry and Computational Modeling (TCCM) in September 2015. Beside chemistry I'm also interested in electronics, in particular digital electronics, coupled electronic devices, and computer numerical controlled machines. I'm also cultivate flight passion, and for this reason I regularly attend flight school with the aim of obtaining the Private Pilot License in 2017.

About my PhD project

This project aims to provide a clear description of the mode of action, after light radiation, of a potential new class of photosensitizers (PS) to be used for photodynamic therapy (PDT). PDT relies on the generation of singlet oxygen; which is synthetized by an energy transfer between the first excited triplet state (T1) of the PS and ground state (GS) oxygen from the environment. The PS reaches the T1 after InterSystem Crossing (ISC) from the first excited singlet state (S1) generated during light absorption of the PS. Unfortunately, many of these compounds present photophysical processes competing strongly with ISC to the triplet manifold: among them the most important is fluorescence. The research will involve two host Universities: the Autonomous University of Madrid and the University of Vienna, where I will study the electronic structure of these photosensitive substances and the time evolution of their excited states. This research will be also led in close collaboration with biolitec research GmbH, which is a company conducting research and development in the photomedicine field including photoactive drugs.

About Me

I was born in Gorizia, a small Italian city on the border with Slovenia, in July 1990. I performed my undergraduate studies in Chemistry at the University of Trieste. My master program was about the Chemistry of Nanostructured and Supramolecular Materials and during the last year I followed a quantum chemistry class that I really enjoyed. Therefore I decided to perform a computational study of the optical properties of noble metal nanoclusters at the TDDFT level as my final thesis project. While I was working on it, I was suggested to look for a PhD program, so since Trieste is part of the TCCM master program, I learned about this European Joint Doctorate on TCCM and applied for it.

About my PhD project

Light interaction with drugs and pharmaceutical excipients can result in the loss of potency, inactivation or in the formation of cytotoxic metabolites with side effects for the patients. In the course of manufacture, storage or after administration, pharmaceuticals may be exposed to different light sources driving these formulations to their excited states. In the absence of efficient decay mechanisms, the temporary energy trapping of these systems in stable singlet or triplet excited intermediates would enhance the probability of undergoing photoreactions. In particular, if long-lived triplet excited states happen to be populated, they could initiate photosensitization and/or charge or energy transfer reactions with other surrounding molecules, leading to cytotoxic side products, such as singlet oxygen or free radicals, able to oxidize a large number of substances, including cell components. The aim of the present project is to explore the photostability/phototoxicity of several organic systems used as excipients or drugs in pharmaceutical formulations.

About Me

I started my degree in Chemistry in Universitat Rovira i Virgili de Tarragona (Spain), there I got the great opportunity to do my final degree project in Université Pierre et Marie Curie in Paris (France). After which I started my master degree in Theoretical Chemistry and Molecular Modelling in Université Paul Sabatier in Toulouse (France),in collaboration with Rijksuniversiteit in Groningen (the Netherlands) for the master’s thesis on organic photovoltaics. Now enrolled in this PhD ITN in phototoxicology.

About my PhD project

The project aims to study the complex dynamics induced when a molecule is exposed to ionizing radiation. In the Stockholm University combined experimental and theoretical studies will help the interpretation of keV ion-induced molecular growth processes in weakly bound butadiene clusters and collisional processing of biomolecules such as porphyrins (constituents of active sites in e.g. hemoglobin). Molecular structure calculations, and classical MD and Density Functional Tight Binding (DFTB) MD simulations are expected to significantly advance our understanding of knockout driven chemical reactions in biological systems, and their possible roles in radiation damage processes induced by energetic ions or atoms. In the University of Porto, the DFT and QM/MM calculations will be performed to model the biomolecules and clusters studied at Stockholm. Solvation effects will also be studied. In Madrid a systematic study of the fragmentation dynamics will be performed using ab initio Molecular Dynamics/MD (as Carr Parrinelo MD, CPMD) and simplified approaches as Tight-Binding DFT or Atom-Centred Density Matrix Propagation (ADMP). This activity will be complemented with a 2-month secondment in SmartLigs, a SME specialized in modelling, where she will become familiar with the modellization procedures and protocols used in industry.

 

About Me

I am Giovanna D’Angelo from Naples. In 2013 I obtained my bachelor degree in Chemistry in University of Naples “Federico II” and in the same university in 2015 a master degree in Chemical Sciences. I am 25 and in November 2015 I started my PhD in Theoretical and Computational Chemistry in Stockholm University.

About my PhD project

Drug metabolites are typically identified using a combination of mass spectrometry (MS) and nuclear magnetic metabolites resonance spectroscopy (NMR) techniques. Collaborations between GlaxoSmithKline (GSK) and Waters MS Technologies Group have demonstrated the ability to differentiate between isomers of a drug based on their “collisional cross-sections” (CCS) using IMS-MS and in-silico modelling. Compared to NMR, this methodology has the advantages of requiring less sample volumes, ultimately leading to reduced animal numbers in pre-clinical studies and the analysis of samples from lower dosed clinical studies. However, it relies on the quality of in-silico methods to predict high quality CCS. The project will focus on the refinement of current protocols and development of alternative methods for the calculation of CCS with the aim of reducing the error associated with its in-silico prediction. This project is conducted in collaboration between University of Porto, Autonomous University of Madrid and GSK.

About Me

I like travelling and exploring a country where I live in. As my studies were progressing, I was making small trips around Europe and, in my mind, this is the best way to feel the difference between oneself and other nationalities, to share one’s knowledge with different people and get to the heart of a problem from diverse points of view. It helps a lot in real life situations and moreover in work environment. In addition to this, I like learning new languages. I consider any language as a key to its speakers’ character. This is the reason why I have studied Italian and French languages. Obviously, I am not fluent (yet), but it is still funny to drop a word in French or Italian when a moment is just perfect for that. Above communicating with new people, I will be able to expand my world outlook, take the best from other cultures and make an impact with my own. I like spending my time with friends, visiting concerts of favourite groups, reading books and travelling (I have the 2nd category in sport tourism). I am open to interesting contacts with new people, unexpected impressions of foreign countries and of course to new knowledge and professional experience especially. And I am extremely happy to be a part of this highly ranked and well-organised PhD program.

About my PhD project

Materials based on mixing titania (TiO2) and silica (SiO2), titanosilicates, represent an important class of materials widely studied and used for many technologically and environmentally friendly applications such as solar cells, self cleaning systems, gas sensors, selective molecular sieves, material for removing water pollutants and photocatalysts for many reactions. In many applications titanosilicates not only take advantage of the properties of pure titania (semiconductor and catalytic support) and silica (high thermal stability and high mechanical strength) but from the symbiotic properties which emerge from the TiO2-SiO2 interaction (e.g. formation of new catalytic sites). Understanding the structure-reactivity of these systems is crucial in order to improve or even design new and more efficient mixed titania-silica materials. Here we use a range of computational modelling methods in order understand the driving force behind the mixing of titania with silica at a fundamental microscopic level. Our primary goal is to understand why and how these materials mix together at the nanoscale. The secondary objective is to design new titanosilicate materials based on the acquired knowledge, (theoretically) characterize them from chemical-physical point of view, and provide useful information in order to experimentally synthetize them.

About Me

I was born in Albania and I moved in Italy when I was ten years old. In the high school, I have attended the Industrial Technical Institute, where I became interested in chemistry. In those years, one of my biggest passion was rowing for which I spent every day after school to train hard myself. One of the best feeling was the boat flowing quickly on the water. After the high school, I continued my studies at the University of Turin where I started to learn more about quantum chemistry. When I was working for my master thesis I decided to continue my formation in this field by attending a PhD. I applied for a project in European Joint Doctorate (EJD-TCCM) which cached my attention because of the topic and the possibility to study in Barcelona and Paris. I am particularly excited to spend three years abroad, since this is a great opportunity for my cultural and scientific growth. Now I am enjoying a challenging project in nice group and in a nice city.

About my PhD project

Computational chemistry is often used to assess reaction mechanisms qualitatively. Catalytic reactions in organometallic chemistry are one frequent area of application – as experimental data may be hard to acquire. Still quantitative predictions of reactivity, i.e. computational kinetics studies of catalysis, are harder to perform, as they require very accurate electronic structure methods. However such calculations are now starting to be possible. The previously studied hydroformylation of alkenes (Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation, Laura E. Rush, P. G. Pringle and J. N. Harvey, Angew. Chem., Int. Ed., 2014, 53, 8672 – 8676) is the basis of the new work, which purpose is to make much firmer conclusions about turnover-limiting steps of the reaction. Moreover the new aspects of hydroformylation of alkenes (e.g. selectivity) may be investigated. In the framework of this project also other catalytic processes like hydrocyanization will be studied. The aim of this research project is to develop and use multidisciplinary computational techniques (methods and software) in order to extend the knowledge of mechanisms and kinetics of catalytic reaction in organometallic chemistry. Density functional theory and accurate explicitly-correlated coupled-cluster methods will be used to compute energies of the hydroformylation reactions. This project will be performed in collaboration between Catholic University of Leuven, University of the Basque Country, and AlyaTech as the secondment partner.

About Me

I come from a beautiful little village in Poland surrounded by meadows and forests. I left that place in 2009 when I started to study Materials Engineering at the Chemistry Department in Wroclaw University of Thechnology. During working on my engineer’s project I attended my first scientific conference where I found out that research is my passion and could be the right future occupation for me. That’s why after becoming an engineer I continued my education and succeeded to get a master degree in Molecular nano- and bio-photonics for telecommunications and biotechnologies. As I was always working as an experimentalist I wanted to develop my skills in theoretical scientific approach and that’s why at the moment I pursue my PhD in the framework of the Theoretical Chemistry and Computational Modelling.

About my PhD project

The main aim of this project is to test the validity of the recently proposed mechanism that explains the presence of bistability in crystals of the neutral TTTA radical. The presence of magnetic bistability is concluded when a reversible phase transition between a low-temperature (LT) and a high-temperature (HT) polymorphs that show different macroscopic magnetic properties is produced and the variation of the magnetic properties along the LT-HT transition is different than in the HT-LT transition (that is, it presents a hysteresis loop, reason why bistable transitions also receive the name of hysteretic spin-switch transitions). However, not all spin-switch transitions are hysteretic. In fact, in most cases no hysteresis curve exists at all and the variation of the magnetic property along the LT-HT transition matches that for the HT-LT transition. TTTA, selected because its bistable magnetic properties have been extensively studied, presents hysteretic spin-switch transitions, while 2NC-BDTA presents a non-hysteretic spin-switch transition. Testing the general validity of the mechanism of the bistability found in the TTTA crystals in also valid in crystals of other radicals presenting bistability is an important task of our research on these systems.

About Me

I was born in Italy, close to the marvelous city of Venice. My intellectual curiosity about the possibility to explore materials properties both from an experimental and theoretical point of view was born from the needs to support the experimental data taken in Japan, where I spent three months, at the Kyoto Institute of Technologies. The experimental data were not sufficiently accurate to explain the role of defects in the stabilization mechanism in a new phase of tantalia-doped zirconia system. In this context I decided to support this study using a theoretical approach based on Density Functional Theory. Thus my Master thesis was developed in cotutelle at the DEMOCRITOS National Simulation Center of the CNR hosted by International School for Advanced Studies (SISSA), in Trieste where I spent five months. In these five months I got in touch with such a huge quantity of new concepts, methodologies and means I wasn’t aware of, that it took me a while to overcome the first difficulties. Then I got fascinated by the power of this different perspective to carry out chemistry. There I extensively used the DFT and the Atomistic ab initio Thermodynamics approaches. We found that the electronic defects are thermodynamically more favored with respect to the crystalline defects. During this period I learnt such a lot of things that nowadays are extremely useful in my research work. Everybody wants to get in touch with me for discover more about my research and project is very welcome!!!

About my PhD project

In the last century, human intervention has made aluminum so available for biological systems that we can say that we are living in the aluminum-era. However, in the last years, there is increasing evidence that aluminum could be behind of a variety of toxic effects in biological systems, with significant risks for human health. Speciation studies are fundamental to understand the effects of Al in biological systems. Unfortunately, experimental results need interpretation, and show inherent difficulties to study aluminum compounds. In this sense, computational methods have become a fundamental tool to understand aluminum speciation in biological systems, determining the type of compounds formed, their structures and thermodynamics of formation. The previously developed protocols for the calculation of binding affinities of aluminum towards low-molecular-mass bioligands will be the basis of the new work. Similar protocols will be applied to understand the affinity of aluminum towards Deferiprone, Hydroxyl-Pyridinecarboxylic acids and phosphonate derivatives. Quantum indexes based on Bader’s theory of Atoms In Molecules will also be used to understand the trends in binding affinities, which will allow us to rationalize the results. Next, and based on these compounds, polypeptides that contain aluminum chelators as side chains (e.g., mimosine) will be simulated using Molecular Dynamics. This will allow us to propose new aluminum biochelators that could act as therapeutic agents. This project is a collaboration project between University of Basque Country, University of Porto, and SmartLigs as the secondment partner.

 

About Me

Currently enrolled within the European Joint Doctorate in Theoretical Chemistry and Computational Modelling (ITN-EJD-TCCM).

About my PhD project

A multi-scale computational study covering from highly accurate ab-initio calculations to long Molecular Dynamics simulations of the interaction of graphene with light molecules is a very useful tool for the design of Molecular Materials that opens new applications as the storage/separation of gases in nano-structures. The goal of the proposed thesis is, then, to face that issue, not only by carrying out the appropriate applications but also by developing the required methodology if needed. The Thesis will focus on the study of the adsorption of gases (H2, CH4, CO2 and N2) and pollutants as volatile organic compounds to different poly-aromatic hydrocarbons modelling graphene sheets. The effect of doping and other perturbations will be also analysed. Graphene sheets will be studied as separation membranes for mixtures N2/CO2/H2/CH4 or other gas mixtures using Monte Carlo methods. This project is in collaboration between the University of Valencia, University of Perugia and Alyatech as the secondment.

 

About Me

Born and raised in Ghent Belgium I knew early on that chemistry was going to be my field of study. I thus started a bachelor in general chemistry at Ghent University. During my bachelor thesis I got to spend four weeks in the group of prof. dr. Patrick Bultinck working in quantum chemistry. My interest was raised immediately and I decided to specialise in the field during my master. During the first year of my master I took all the available optional courses related to theoretical chemistry. For my second year I defected to the University of Girona to write my thesis on Fukui functions under the supervision of prof. dr. Miquel Solá, dr. Eduard Matito and aforementioned prof. dr. Patrick Bultinck during an Erasmus stay of ten months. Upon completing my master I took some time to consider my future. After a couple of months I started to reread my thesis and rediscovered my interest for the field. Therefore, I started to look for opportunities on a PhD position and I was lucky enough to be accepted to this TCCM project.