Chemistry at the Molecular Frontiers

Organizer: Karin Schroen
In this session we will showcase developments in sensors that are either based on chemistry at the frontier of what is currently feasible, or that use analysis methods that push the boundaries both in terms of sensitivity, as well as digitalization of the signals. We would like to combine academic insights with those that are needed from a business perspective (as is also obvious from our line-up of speakers), and will include the newest development related to quantum technology and put that in a future perspective that will push the current knowledge base even further.

Organizers: João Borges & Roxanne Kieltyka
Nature provides us with an unparalleled array of stunning supramolecular systems, exhibiting unprecedented structures, properties and functions that are inherently responsible for supporting and orchestrating the biological processes that sustain life on Earth. Inspired by living systems, the development of supramolecular biomaterials to recreate the complexity and biofunctionality of biological supramolecular landscapes remains as the long-lasting goal of the scientific community for being used in a wide variety of biomedical scenarios. In particular, the complexity and inherent dynamic reciprocity of the native extracellular matrix (ECM) of tissues and organs has inspired the supramolecular design of high-performance biomaterials to recreate the complex multicomponent composition, fibrous architecture, multiresponsive dynamic nature and mechanical robustness of natural ECM and, ultimately, pursue advanced regenerative therapies. This focus session will spotlight several examples on sophisticated molecularly engineered self-assembled biomaterials, with well-controlled and emergent biological properties and multifunctionalities, their use in the biomedical arena, and their inherent potential to be translated into the clinics and industry by pursuing advanced therapies and products to improve human health. The focus sessions will encompass two keynote lectures by experts in the supramolecular biomaterials’ chemistry field and two oral communications, selected from the submitted abstracts, by young scientists in the field.

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This focus session seeks to showcase the latest developments in synthetic polymer materials geared to interact with life. The speakers of this focus session will cover the synthesis, structure-property relationships and biomedical applications of a broad range of dynamic polymer materials. Through this theme, the speakers will unravel the necessary design features of this polymer materials class to interface with life and steer processes within it for various biomedical aims ranging from drug delivery to regenerative medicine.

Organizer: Trevor A. Hamlin
State-of-the-art quantum chemical methods and artificial intelligence (AI) can be integrated to provide unparalleled physical insight into the design of novel organic reactions. The trial-and-error approach that is commonly used in methodology development has the potential to be eclipsed by “theory-driven experimentation.” This novel concept is essentially when synthetic methodologies (e.g., selection of reagents, catalyst design, optimal solvation, and temperature) are ultimately guided by insights obtained from quantum mechanical calculations combined with AI. Theory-driven experimentation has the potential to free researchers from the often-arduous task of optimizing reactions and will lead to a more sustainable and time-efficient design of chemical transformations. A spectrum of reactions, spanning from the most fundamental transformations (e.g., SN2 vs E2) to the intricate transition-metal catalytic cycles (e.g., palladium catalysis) can all be routinely tackled at current. In addition, it is only recently that sophisticated quantum chemical insights can be efficiently leveraged to formulate elegantly simple models that can be used to not only understand but also to rationally design more efficient and tailored chemical processes. This focus session is strategically positioned at the node between theoretical chemistry, organic chemistry, and computer science and should be of interest to the general audience of IUPAC|CHAINS2023.

Organizer: Bauke Albada
In this focus session the following three topics will be treated: the organization of DNA into DNA nanostructures inside the nucleus, the interaction of DNA nanostructures with biological entities such as cells and viruses, the application of DNA constructs in the chemical modification of proteins. As such, a focussed range of applications of DNA nanostructures in a multitude of biologically relevant domains are covered, which should find wide appeal in the global chemical society.

Organizers: Prof. Dr. Evelina Colacino; Prof. Dr. Carsten Bolm, Dr. Wilfriled Braje
The symposium aims to raise awareness on mechanochemistry, a general approach to conduct environmentally-friendly solid-state synthesis. The multidisciplinary nature of mechanochemistry and still unexpressed potential of innovation, will be highlighted for sustainable organic synthesis and industrial applications. The most recent advances in applied chemistry (e.g. molecular synthesis, catalysis, biomass transformations, polymer construction/deconstruction, supramolecular systems, synthesis of advanced materials, …), mechanistic studies (e.g. kinetics and thermodynamics of mechanochemistry), emerging new methodologies (e.g. photo(redox)mechanochemistry) and analytical tools (e.g. in situ monitoring techniques) will be discussed. The symposium aims to promote a new and sustainable approach to scientific and technological problems and to encourage the development of mechanochemistry via interdisciplinary approaches and cross-fertilization of knowledge, fostering the emergence of an international community, where younger scientists and new comers in the field meet and interact with established experts. The proposed list of potential speakers is built on criteria of inclusion, diversity, gender balance, geographic and scientific background distribution are applied. Subject matters of the symposium will be: mechanistic studies, large scale processes, main group chemistry, catalysis, organic/organometallic/polymer synthesis, green metrics, polymorphism/co-crystals, analytical tools.

Chemistry related to Health

Organizer: Eefjan Breukink
Having been largely placed in the background during the COVID-19 pandemic, the threat of infections due to bacterial pathogens displaying antimicrobial resistance (AMR) continues to rise. This now named silent pandemic was recently mapped in detail and a dreadful picture emerged: in 2019 ~ 1.3 million deaths attributable to AMR were recorded and ~ 5 million deaths were associated with AMR. These numbers reinforce the global need for the discovery and development of novel antibiotics. The focus session will be comprised of two talks from researchers working in the Netherlands that address the threat of AMR from different perspectives/angles. These are Prof. Dr. Nathaniel Martin from Leiden University who will address… and Dr. Markus Weingarth from Utrecht University who will talk about his recent endeavours to obtain structural insight into antibiotic modes of action using solid state NMR and other biophysical approaches. In addition, the session will host Prof. Dr. Heike Brötz, as a keynote speaker. Prof. Dr. Brötz is an expert in the field antibiotic discovery and development and she has experience in both industrial and academic settings.

Organizers: Ingrid Guarnetti Prandi
The human population is constantly exposed to several microorganisms that can be pathogenic and cause new outbreaks, epidemics or even pandemics. In recent years, there has been an increase in zoonotic pathogens that have spilled over to the human population. In 2022 only, we have experienced two major public health threats: the SARS-CoV-2 pandemic and monkeypox outbreaks. Remarkably, the scientific community came together and acted quickly to mitigate these outbreaks. But are we, as chemists, prepared for the next pandemic? What did we learn from the SARS-CoV-2 pandemic and the recent monkeypox outbreaks? Which strategies can we use to accelerate the discovery of new drugs? Are we able to understand the effects of genetic mutations on virulence, pathogenesis and transmission? In this session, we will approach these topics from the point of view of computational chemistry, from pathogen discovery and characterization of mutations to the identification and development of new therapeutics by academia and industry. We will discuss the importance of protein modeling, the rapid dissemination of open results to the scientific community and how supercomputers and computational centers (HPC) can make the difference for immediate and efficient action when tackling new pathogens.

Organizer: Patrick van der Wel
Protein misfolding diseases (Alzheimer’s, Parkinson’s, Huntington’s diseases & more) remain a challenge for treatments, but recent years have fortunately seen an expansion of clinical trials. Such trials increasingly rely on an ability to target pathogenic proteins in situ: either for targeted degradation (as treatment strategy) or to detect the proteins via imaging techniques (e.g PET imaging as clinical trial biomarker). This focus session looks at recent developments related to ways to design and test PET tracers and targeted degradation (PROTAC) of misfolded pathogenic proteins. The focus is on the ongoing challenge of do so with aggregation-prone proteins in Alzheimer’s and Huntington’s disease, where protein misfolding is associated with disease onset. As such, misfolded proteins are implicated in disease toxicity and recognized as critical biomarkers of disease progression. New techniques in structural biology have allowed for improving understanding of the disease-associated protein folds, which combine with modern approaches in chemistry and drug discovery to open up new avenues for detecting and destroying them. The proposed speakers represent different approaches at the cutting-edge efforts to design, test and visualize the targeting of such protein aggregates – either for detection (by PET of living patients) or for destruction (with PROTAC and related approaches).

Organizer: Clemens Mayer
Macrocyclic peptides (MPs) combine several features that render them attractive starting points for the development of pharmaceuticals and chemical probes: (1) cyclization of linear peptides restricts their conformational flexibility and reduces the entropic penalty upon binding to a biological target; (2) MPs cannot only target well-defined binding pockets, but also disrupt protein-protein interactions with high potencies and selectivities; (3) short MPs elicit a low immune response and often display improved stability against protease degradation. Over the past decade, new and powerful techniques based on rational design and in vitro selections have enabled the development of MP ligands to targets for which classic small-molecule approaches do not provide solutions. Fitting into this concept, this Focus Session will highlight emerging concepts for ligand design and discovery in research and industry, ranging from the creation of foldamer-peptide hybrids to the use of mRNA and phage display for the selection of MPs featuring non-natural building blocks. These and other approaches have reinvigorated a field that has been long-restricted to what nature had to offer and are therefore likely to pave the way toward the development of tailor-made MPs fit-for-use in the clinic and as biochemical tools.

Organizer: Sandra Michel-Souzy
Protein cages are hollow structures that can be designed and controlled for many different applications such as bio-catalysis, targeting drug delivery systems, vaccines, nano-reactors. They have a natural origin coming from micro-organisms such as archaea or bacteria but also from viruses. The understanding of these complex assembled structures allows research to go further in application for functional materials. The focus goes on the modification and the design of these natural nanocages but also on building artificial cages in order to broaden application possibilities.

Chemistry related to Sustainability

Organizer: Marta Costa Figueiredo
Electrochemistry and electrosynthesis of high value products will be crucial in realizing total independence from fossil fuel resources of the chemical industry thanks to the direct use of electrons (from renewable sources) to form chemical bonds. This fact has been noted by the scientific community and the research on the electrochemical synthesis has increased significantly in the last years. The pool of target molecules is wide as well as those used as subtracts. In this focus session, we will bring together the researchers that are currently leading topics such as CO2 electrochemical conversion, ammonia electrochemical synthesis and electrosynthesis of high-value chemicals. We aim at a symposium with excellent invited speakers, showcasing diversity and early career stages. The session will be divided in 3 invited presentations of 20 min, 1 junior researcher talk (PhD) of 10 min and a 20 min panel discussion on new aspects of electrocatalytic synthesis.

Organizers: Emma Folkertsma & Ruud van Ommen
It has become more and more apparent that Negative Emissions Technologies (NETs), also referred to Greenhouse Gas Removal (GGR) technologies, are necessary to achieve the targets set out in the Paris agreement to limit the global temperature increase to 1.5 degree Celsius, in addition to the reduction of anthropogenic CO2 emissions in order to abate the worst effects of climate change. Direct Air Capture (DAC), where CO2 is captured from the ambient air, is considered as one of the most promising NETs, which is evident from the strongly increased interest from both academia as well as SME’s and large multinational companies. In this focus session we want to highlight the current status and innovative trends in the development of novel DAC processes, as well as to identify necessary technical and socio-economic developments for the further deployment of these technologies. We want to provide insights and perspectives from different viewpoints, in particular from academia, applied research institutes and industries.

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The energy transition has far-stretching implications for the whole society, and certainly also for the chemical industry. Not only novel energy sources are needed; also novel feedstocks will be required to provide the industry with carbon atoms for sustainable manufacturing of a broad range of products, from pharmaceuticals to construction materials. Carbon capture and utilization are expected to play an important role in enabling this. In this session, we aim to highlight recent developments in this field, ranging from the molecular scale to the process level. We will consider both direct electrochemical reduction of CO2 and thermochemical conversion of CO2 with green hydrogen. We will emphasize that research aimed at and in collaboration with the industry will be crucial to come to an industrial ecosystem in which carbon is being used in a circular way.

Organizer: Arnaud Thevenon
The abundant accumulation of plastics in the environment have led to one of the most serious threats to our ecosystem. The root of the problem is that most of today’s plastics are not circular and persist in natural environments. In this focus session, recent advances in the development of circular plastics where the end-of-life management has been programmed into the molecular structure will be discussed. It will englobe the rational design of new monomers, the development of new polymerization techniques, and the discussion of thermo/mechanical properties, the recycling and biodegradability opportunities of these circular polymers. This focus session will connect various disciplines of chemistry including polymer, organic, organometallic, homogeneous/ heterogeneous catalysis, and material chemistry. We believe that this session will provide an up-to-date overview of the recent advances in the development of the sustainable materials of the future.

Organizer: Pietro Tundo
The topics proposed will be an update on concrete advancement in research on new reaction pathways, directly presented by forefront scientists of Organic Chemistry. This workshop does not include continuous flow conditions and other green reactions conditions, but it will deal with syntheses without metals, syntheses with zero waste, chemistry beyond chlorine and Metrics for those.

Organizer: Margaret Mills
The fields of environmental chemistry and green chemistry have historically been viewed as complementary to one another. Environmental chemistry deals with historical problems while green chemistry focuses on design to avoid future problems. The truth that has manifested over recent years is that these two chemical worlds are connected, intertwined, mutually beneficial and synergistic. This Focus session will feature leaders from environmental chemistry and green chemistry presenting ways in which the concepts, knowledge, skills, tools, techniques and insights from the respective fields are essential and mutually beneficial to one another. Both fields are addressing the great challenges of climate change, chemicals in our bodies and the biosphere and how to eliminate them, the mobilization of persistent chemicals and the resultant exposure, and the detoxification of our environment/society/economy. Importantly, the session will focus on emerging new technologies that further link the two fields, such as artificial intelligence, real-time sensors, synthetic biology, dynamic materials and more as they pursue the shared goal of a sustainable planet and society.

Smart & Energy Materials

Organizer: Shuxia Tao
Perovskites are a class of materials with crystal structure ABX3, and exceptionally wide structural and chemical tunability. Due to their outstanding optoelectronic properties, they are widely used for converting and storing solar energy, e.g. oxide perovskites as photocatalysts, halide perovskites as absorbers in photovoltaics. For these applications, an atomistic understanding of their optoelectronic properties, phase and chemical stability and reactivity, and changes upon external stimuli (light excitation, thermal and chemical stress) is paramount. In this focus session, I propose a selection of speakers dedicated to addressing these topics by using a range of theoretical and computational methods, from first-principles electronic structure theory to molecular simulations and machine learning. The focus session will provide a platform for discussing new simulation methods for tackling outstanding challenges in targeted material design, with the aim of improving the efficiency of the energy harvesting and conversion materials and devices. It is expected to be of broad appeal to the interdisciplinary audience at the IUPAC|CHAINS meeting.

Organizers: Albert Wong
This session aims to inspire chemists to develop new paradigms for chemical computing. Artificial neural networks can perform intelligent tasks, even outperforming the human brain. Intelligence of this sort, however, are mapped on semiconductor-based hardware and requires enormous amounts of energy. Alternative types of hardware that mimic the dynamical character of the human brain are urgently needed. Molecules are inherently dynamical in nature and, therefore, are an obvious choice for creating intelligent systems that may sense, adapt, and learn. Advances in systems chemistry demonstrate how design principles of biological systems can be translated into a practical ‘chemical programming language’ to enable nonlinear behavior needed to emulate synapses or spiking neurons, such as, bistability and oscillations. Common challenges many of the efforts face include (i) limited complexity in their functions (because of limited feasibility in connecting large numbers of feedback loops), and (ii) limited complementarity to electrical circuitry (because of a lack of interface with electrodes to enable electrical in- and out-put). Future energy-efficient computing approaches must require interdisciplinary strategies. To this end, we bring together experts in chemical reaction networks, molecular-based electronics, and nanofabrication to gear the design of intelligent molecules into the direction of brain-inspired computing.

Organizer: Anja Bieberle-Hütter
Complex, i.e. ternary or quaternary, metal oxides (perovskites, spinels, Ruddlesden-Popper phases) are an important class of materials for energy applications, such as electrodes and electrolytes in fuel cells, water splitting applications or batteries. In this focus session, we discuss opportunities and challenges of this class of materials both from the experimental and from the modeling side. We will start the session with fundamental investigations of the properties of complex metal oxide thin films and their interfaces. We will then turn towards their processing and performance in energy applications. Finally, we will end up with computational metal oxide materials design by materials screening. Challenges of processing, characterization and modeling will be discussed as well as advanced methods and techniques to design, develop and optimize complex metal oxide materials for the energy transition. DIFFER is dedicated to design and build an advanced Pulsed Laser Deposition (user) facility with several deposition chambers and multiple in-situ diagnostics to fabricate complex metal oxide thin films. We are collaborating on this together with several Dutch partners from academia and industry. In this focus session, we want to highlight ongoing research and research opportunities with complex metal oxides and bring the field on this topic further together.

Organizer: Peter Ngene
There is a great interest to develop next generation batteries and other electrochemical energy storage devices with high capacity and improved safety for applications in high power electronics, large-scale electricity storage and for electric vehicles. This focus session will discuss the challenges, most recent developments and the future prospects for these new types of batteries and electrochemical devices.

Organizer: Edwin Otten
Grid-scale energy storage is becoming increasingly critical to balance the intermittency of renewable energy production and consumption. An electrical grid commonly requires a long discharge time on the order of hours at a power rate from a few hundred kilowatts to tens of megawatts. Redox flow batteries (RFBs), based on inexpensive and sustainable redox-active materials, are particularly attractive for this application. Unlike traditional lithium-ion batteries, RFBs store energy in electrolyte tanks rather than solid electrodes which makes these system highly modular and flexible. Improvements in energy density, power capability and stability are needed bring down cost and improve battery longevity, which can only be achieved through a multi-disciplinary approach that combines synthetic chemistry, advanced characterization methods and high-throughput computational screening. This focus session will explore the scientific challenges in contemporary flow battery research to provide a low-cost, long-lasting and safe solution for grid-scale energy storage.

Ethics, Education & Society

Organizer: Lotte Asveld
Machine learning holds great promise to tackle many open issues in chemistry, such as indicated by the recent advances of the Alphafold algorithm developed by Google, which can predict the structure of proteins with unprecedented accuracy, based on over 200 million entries of protein sequences and structures. However the use of machine learning also raises societal and ethical issues. For instance, how responsible it is to use information derived from algorithms without fully understanding how it came to this information, such as with the predictions made by Alphafold? Also, will the use of these algorithms create new, undesirable dependencies between commercial providers such as Google and academic researchers? And lastly, the question of dual use arises. If machine learning tools offer unprecedented opportunities for chemical inventions, they could also potentially be abused by malign actors, for instance by someone seeking to develop chemical weapons. This sessions aims to collect these questions and propose a first answer on how to deal with them. In doing this, the aim is to provide a first step towards a framework for the responsible use of machine learning in chemistry.

Organizers: Mary Garson
With its theme of Connecting Chemical Worlds, the IUPAC/CHAINS2023 meeting explores innovative research and industrial advancements, and the chemistry of the future. But crucially, the future of chemistry lies in developing an inclusive community. Nowadays, the importance of including talented individuals from a diverse range of communities to foster an environment of creativity, innovation, and respect is widely recognised, yet many organizations still do not provide a framework for inclusivity and equality in their working environment or support formal educational or professional development programs. While recommendations such as the Hague Ethical Guidelines, developed by the Organization for the Prohibition of Chemical Weapons, describe responsible practice of chemistry in relation to chemical disarmament, non-proliferation, and the broader issue of responsible scientific conduct by chemists, a better awareness and understanding of the “grand challenges” facing chemistry is desirable. The proposed focus session, consisting of three short talks followed by a panel discussion, will bring together senior leaders and visionaries for a constructive conversation around future actions to foster an ethical approach and inclusive behaviours within the international chemical community, and to ensure that chemical knowledge serves to improve peoples’ lives and make the world a safer and healthier place.

Organizer: Matteo Guidotti
Since the origin of humankind, science and technology have been used for a “dual use” and hence for peaceful and evil goals. Chemical weapons, explosives, toxins, bioactive drugs or radiochemicals are a series of notable cases in which Chemistry found application in warfare or criminal actions. Should scientist always think of potential illicit use of new discoveries and developments? Can Chemistry lead to safe and secure chemicals “by design”? Are new generations of chemists aware of such intentional misuse? Should ethical principles be taught and circulated across scientific communities? The Focus Session aims at discussing together these key questions, with experts, chemists and representatives of organizations who work for a safe, secure and ethically sound use of chemical sciences and technologies. The session will be jointly organised by IUPAC Division VI: Chemistry and Environment and the Scientific Advisory Board of the Organisation for Prohibition of Chemical Weapons, OPCW.

Organizer: Raychelle Burks
Chemical weapons remain a serious threat over twenty-five years after the Chemical Weapons Convention (CWC). At the interface of chemistry, education, technology, security, and policy, experts are confronting challenges in detecting, mitigating, and eliminating chemical weapons. This session will feature cross-disciplinary experts making advances in the chemical weapons analysis, decontamination and destruction, investigations, and interdiction.

Organizer: Felix Ho
As we face global challenges in sustainable development, tackling climate change and promoting socio-economic equity, we need to equip our future generations to be able to understand and analyse the behaviour and dynamics of the underlying complex systems involved. As such, promoting systems thinking in chemistry education has become an area of intense discussion and investigations in the chemistry education community in recent years, in part stimulated by projects supported by IUPAC (2017-010-1-050; 2020-014-3-050). Aspects under study have included conceptualisation of what systems thinking entails, development of pedagogical approaches tools to facilitate students’ development of systems thinking skills, issues of professional training and curriculum integration, as well as how systems thinking approaches can be leveraged to avoid disciplinary siloing and promote the role of chemistry in seeking interdisciplinary solutions to sustainability challenges. This Focus Session will bring together a number of speakers working on key areas related to systems thinking in chemistry education, aiming at both chemistry educators and chemists in general as the target audience in international context of the WCC. To particularly focus on dialog and discussion, a 30 min moderated panel discussion is proposed to complement three 20-min speaker presentations during the allotted time.

Organizer: Elisa Souza Orth
Women have been continually underrepresented in science. While improvements have been made with dedicated efforts over the years, there is clearly more work to do. The Organisation for the Prohibition of Chemical Weapons (OPCW) places a great emphasis on both gender balance and geographic diversity in not just its workforce and programming, but in the constitution of its subsidiary bodies. The OPCW’s Scientific Advisory Board (SAB) ability to provide objective scientific advice is strengthened by its commitment to gender balance and diversity. This focus session will highlight the importance of women in chemical security and safety, a topic of importance to the OPCW and its SAB, providing a platform for further discussions aimed to promote new strong female role models (leaders) in this field. Ultimate success, where the global population of scientists are inspired to practice their disciplines with security, safety, and ethics in mind, can only be obtained by ensuring women of all backgrounds are in leadership and decision-making positions. By bringing together three different female leaders in this space, this focus session will further highlight the importance of women in chemistry and provide yet another forum to discuss how to continue to make tangible progress for the benefit of all.