Exploring the invisible: Dr. Ariadni Boziki simulates the molecular world

I first met Ariadni during a professional event, and I was truly inspired by her passion, depth of knowledge, and dedication to science. Her work demonstrates how computational chemistry can shed light on the hidden behavior of materials. In this interview, she shares insights into her research, her academic journey, and offers valuable advice for younger generations pursuing careers in science.

Dr. Ariadni Boziki is a Chemical Engineer who earned her diploma in Chemical Engineering from the National Technical University of Athens in 2014. That same year, she joined École Polytechnique Fédérale de Lausanne (EPFL) in Switzerland, where she completed her Ph.D. in Computational Chemistry and Materials Science in 2019. Following her Ph.D., she continued as a postdoctoral researcher at EPFL and later worked as a scientific research associate at the Swiss Institute of Bioinformatics. She then joined the University of Luxembourg, where she works as a postdoctoral researcher. Her research integrates a diverse range of computational chemistry techniques, including ab initio and classical molecular dynamics simulations, Monte Carlo simulations, and ground- and excited-state calculations using methods such as Density Functional Theory (DFT) and wavefunction-based approaches. Through these methodologies, she investigates the properties of materials. She has worked extensively on halide perovskites, polymer/solid interfaces, and biomolecules, including proteins. In her current position, her research focuses on molecular crystals, materials of significant interest to the pharmaceutical industry due to their use in drug formulations. As part of this work, she developed THeSeuSS, an automated platform for simulating vibrational spectra of molecules and solids. To further enhance and accelerate vibrational spectrum simulations, she is also integrating machine learning techniques into her research.

Can you tell us about your research and what led you to pursue it? Was there a defining moment that shaped your path?

My research deals with studying the properties of matter (both molecules and materials) through the use of computational chemistry, a branch of chemistry that employs computer simulations to solve chemical problems. In computational chemistry, we use algorithms based on the theories and methods of quantum mechanics as well as classical mechanics. Some widely used methods include ab initio and classical molecular dynamics, wavefunction-based methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), and others. All these approaches provide a bridge between the microscopic behavior of matter and its macroscopic properties. More specifically, in my studies, I employ a combination of such computational methods to investigate a wide range of systems, from semiconductors such as halide perovskites used in photovoltaic applications, and molecular crystals used as pharmaceutical components, to polymers and biomolecules like proteins.

Now, why did I choose this direction? From the first year of my chemical engineering studies, I was fascinated by the application of computing and process systems technology in chemical engineering and by how these fields have revolutionized industry. Today, computer-assisted methods, including models for process design, control, optimization, and automation, attract great attention due to their advantages, such as higher production rates, more efficient use of materials, and improved product quality.

For these reasons, I decided to focus during my degree on modelling and simulation, and I selected courses that covered these disciplines whenever possible. During one of these courses, entitled Connecting Microscopic and Macroscopic Properties via Computation and taught by Prof. Dr. Doros Theodorou, I was introduced for the first time to atomistic simulations. That experience made me realize how crucial a microscopic understanding of matter will be in the near future for addressing real technological challenges. In essence, that was the driving force that led me to pursue research in this field.

Tell us a little more about the THeSeuSS platform and its applications.

Together with my advisor, Prof. Dr. Alexandre Tkatchenko, and Dr. Frédéric Ngono Mebenga and Dr. Philippe Fernandes from Janssen Pharmaceutica (a pharmaceutical company of Johnson & Johnson), we developed an automated platform called THeSeuSS (THz Spectra Simulations Software) for the calculation of vibrational spectra (IR, Raman, and THz).

Most medicines, in the form of pills, are made of molecular crystals. One of the biggest challenges the pharmaceutical industry faces with such systems is the phenomenon of polymorphism. In simple terms, a molecular crystal can exist in different polymorphs, that is, different orientations of the molecules in the crystal structure, under varying conditions such as temperature or pressure. The physico-chemical properties of these polymorphs, including thermal stability, solubility, dissolution rate and so on, can differ dramatically from one polymorph to another and directly affect the efficacy and safety of a drug. For example, one polymorph of a compound might have the desired therapeutic effect, while another could be toxic for the human body. Therefore, the industry must ensure that no phase transition occurs from the safe, active polymorph to a harmful one. For this reason, reliable methods to identify and distinguish polymorphs are essential. One widely used approach is vibrational spectroscopy, including Raman, infrared (IR), and terahertz (THz) spectroscopy. The THz region of a vibrational spectrum (the lowest frequency range), often referred to as the fingerprint region, is unique for each polymorph of every compound in nature. In other words, knowing the low-frequency vibrational spectrum of a compound allows its unambiguous identification. However, to correctly interpret and assign the peaks of a vibrational spectrum, one needs strong chemical intuition and experience. In practice, this process relies on a combination of experimental measurements and computer simulations, which together allow accurate characterization of the spectral peaks and identification of the corresponding polymorph.

This is precisely where our work comes in. We developed THeSeuSS, an automated software platform that calculates vibrational spectra (IR/Raman/THz) at different levels of theory; from highly accurate quantum mechanical methods such as density functional theory (DFT), to semi-classical approaches like density functional tight binding (DFTB), and even machine learning (ML) force fields. The integration of these different levels of theory enables us to simulate systems ranging from small molecules to large, complex structures. In particular, the use of ML force fields allows us to simulate large systems with quantum-level accuracy, which would otherwise be computationally infeasible with DFT alone. Our software is user-friendly and fully automated, allowing users to quickly simulate vibrational spectra and identify characteristic peaks, thus contributing to the broader effort of identifying polymorphs, especially in the pharmaceutical industry. Moreover, our computational framework can be extended to a wide range of materials and applications beyond pharmaceuticals, offering a versatile tool for materials research.

Science is often accompanied by rejections and failed experiments, which is quite stressful, especially in the early stages of a research career. How do you stay motivated, and what advice would you give to young scientists facing similar adversities?

There is no single recipe for success, and indeed, the life of a researcher is full of failed attempts. However, every failed simulation, rejected paper, or unexpected result carries valuable information that helps us look deeper and improve our methods, assumptions, and understanding. We researchers are exploring the unexplored, and the unexplored is, by definition, full of unpredictability.

What keeps me motivated is my curiosity and my love for understanding how matter functions around us. I always try to keep in mind that solving a problem is like placing a tiny stone within the vast structure of scientific knowledge being built worldwide to create a better future for us and for the generations to come. When I face difficulties, I take a step back to reanalyze all the data from the beginning, discuss my ideas with colleagues, and keep reading and learning. But I always remind myself why I am doing this. Because I truly believe that science is one of the main paths to building a better future. In the end, there is always that wonderful moment when a project to which we’ve dedicated so much time and effort finally works. This unique moment of discovering something new or implementing something that no one has done before is what brings joy to a researcher’s heart and motivates us even more.

My advice to young scientists is to embrace failure and not fear mistakes. We actually learn more from our errors, in science, and in life in general. Take every "no" and every "mistake" as a driving force towards understanding. Talk with your colleagues, read the literature, be patient, and never forget to maintain a healthy work–life balance, so that you can start each day with the same passion for what you do.

What is one piece of advice you wish you had heard earlier that you would give today to someone considering pursuing a research career?

When I started, I believed that by working hard and learning deeply, success would naturally follow. Over time, I realized that progress in research usually comes through failure and that failure, though frustrating, is part of the process of discovery. There are times when repeated setbacks bring fatigue and discouragement. But being a researcher is not just about producing results; it is about having a vision, enduring uncertainty, and finding meaning in the process itself. In a sense, researchers are like artists; they must experiment, explore, and even get lost before finding their own style.

So, if there is one piece of advice I wish I had heard earlier, and that I now give to anyone starting, it would be this: keep your work-life balance. Work passionately, but do not disconnect from life outside the lab. The world, nature, art, and people around you will often give you the inspiration and motivation that science alone cannot. And that balance is what sustains creativity and curiosity in the long run.

Looking back on your career, what achievement fills you with the most pride?

I would not say that there is a single scientific outcome I’m most proud of. I tend to see every study I conduct as a separate chapter in my scientific journey, each with its own good and difficult moments, strengths and weaknesses. However, if I could humbly point to something that makes me proud, it would be that over the years I have managed to evolve and work across interdisciplinary fields, always keeping as my main goal the study and understanding of matter. I started from chemical engineering, then moved into computer simulations, which required me to learn quantum mechanics and all the associated computational methods. Now, we are entering an era where artificial intelligence is revolutionizing computational chemistry, and once again, new knowledge and skills are needed. In addition, my close collaboration with experimentalists over the years has given me a real appreciation of their work and allowed me to bridge the worlds of experiment and simulation. So, if I can say that I am proud of something, it is being able to grow as a scientist who learns continuously, adapts to new fields, and contributes, even in a small way, to connecting different areas of science.

What prompted you to pursue your career abroad and how did this choice shape your professional path?

My experience with atomistic simulations, already since my bachelor’s and master's studies in the school of chemical engineering in Athens, expanded my curiosity and convinced me to pursue a PhD in this field. Even at that stage, while reading papers from research groups around the world, I discovered so many fascinating things being studied internationally. For some reason, I wanted to be part of this world. Given that the conditions for pursuing a PhD are generally better abroad, I decided to move and follow an academic path outside Greece. Of course, like every new beginning, this decision came with both rewards and challenges. The journey abroad was not always easy. Beyond the scientific difficulties, I also had to adapt to a new environment, a new language, and a new culture, while leaving behind the safety and familiarity of home. However, the opportunities I was given abroad, scientifically and personally, were invaluable. Meeting and working with world-class scientists, learning from them, and gradually building my own scientific identity while being exposed to diverse research environments truly shaped me as a scientist in ways that would not have been possible otherwise. I believe that working abroad also strengthened my interdisciplinary perspective and gave me access to the tools, resources, and collaborations that allowed me to engage in projects connected to real-world problems.

Your professional path is characterized by strong interdisciplinarity. Do you think that interdisciplinarity is important in today's scientific reality?

Throughout my scientific journey, I have realized that many of today’s major challenges, from drug design to sustainable energy and new materials, cannot be solved within the boundaries of a single discipline. Nature itself does not separate chemistry from physics or biology; it functions as one interconnected system. Inspired by this principle of nature, I believe that interdisciplinarity is not just valuable but essential in today’s scientific reality. It allows us to look at problems from new perspectives, problems that might have once seemed unsolvable.

In my own experience, working at the intersection of chemical engineering and computational chemistry, including quantum mechanics, statistical mechanics, computational materials science, and now artificial intelligence, as well as collaborating closely with experimentalists, has taught me to think more openly and to communicate effectively with scientists from different backgrounds. This approach often allows us to tackle complex problems that at first appear impossible to solve. This experience has not only broadened my understanding but has also deepened my appreciation of how collaboration drives innovation.

In the end, interdisciplinarity is what transforms science from isolated efforts into a collective pursuit of understanding and that is where true progress happens. Much like in nature, where countless particles must come together to form life and everything that surrounds us, it is the combination of different minds and disciplines that gives rise to new knowledge.

Find out more about Ariadni on LinkedIn.