Faraday joint interest group conference 2023 - Book of abstracts Faraday joint interest group conference 2023
3 - 5 April 2023, Sheffield, United Kingdom Faraday joint interest group conference 2023
#FaradayJIG
Book of Abstracts
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Science with neutrons
ESS is a European multi- disciplinary research facility based on the world’s most powerful neutron source. With Sweden and Denmark as host countries, ESS is an international collaboration where 13 member countries jointly fund, build and operate the facility, offering different research techniques: • Small angle scattering • Imaging • Relectometry • Inelastic scattering • Crystallography One neutron source, many possibilities
The world’s most powerful neutron source ESS consists of 15 state-of-the-art research instruments, a linear proton accelerator, a rotating tungsten target station, a suite of laboratories and workshops, and a super-computing data management and software center. Thanks to the powerful accelerator, improved technology and custom- built instruments, ESS will enable scientific breakthroughs in areas such as materials, energy, health and the environment. Because of the unprecedented brightness, ESS will significantly outperform other similar research facilities in the world.
Introduction 3rd Faraday joint interest group conference 2023 Welcome from the organisers
Dear Participant, It is our pleasure to welcome you to Sheffield for the 2023 Faraday joint interest group conference. This conference is the third in the series, following on from a very successful first conference in Warwick in 2017 and online in 2021. The conference will take place in hybrid format, and we look forward to welcoming you either in person or online. Organised by the Royal Society of Chemistry’s Faraday Community for Physical Chemistry and associated interest groups, the conference’s aims are to showcase the research of the UK physical chemistry community, and to encourage links with international researchers and with industry. The conference offers a programme of broad themes that reflect the breadth and impact of the field. Thus we hope there will be many opportunities during the week for informal discussions where you can make new connections as well as renewing old ones. The conference is composed of plenary lectures, poster sessions, an exhibitions hall, and four parallel sessions of keynote and contributed lectures organised by the following Faraday Division associated interest groups:
Astrophysical Chemistry Group Biophysical Chemistry Group Colloid and Interface Science Group Gas Kinetics Group Industrial Physical Chemistry Group Neutron Scattering Group Photophysics and Photochemistry Group Solid Surfaces Group Spectroscopy & Dynamics Group Statistical Mechanics and Thermodynamics Group Surface Reactivity and Catalysis Group Theoretical Chemistry Group
We are pleased to welcome one of the Royal Society of Chemistry’s career specialists to the conference, Robert Bowles. Robert will be offering CV one-to-one surgeries throughout the conference period. Sign-up sheets for these CV surgeries are available at the registration desk. We are also delighted to welcome Anne Horan, Senior Programme Manager, RSC Science Communities, who will give a short presentation on findings from the RSC’s Sustainable Laboratories Report. Our plenary lecturers include two Royal Society of Chemistry Prize and Award winners: 2021 Faraday Lectureship Prize Laura Gagliardi, University of Chicago 2021 Tilden Prize Jonathan Reid, University of Bristol We are also delighted that three of our keynote lecturers were RSC Prize and Award winners in 2022: 2022 Harrison-Meldola Memorial Prize Volker Deringer, University of York 2022 Environment, Sustainability and Energy Division Early Career Award Anabel Lanterna, University of Nottingham 2022 Faraday Division Mid-Career Award: Bourke-Liversidge Award Vasilios Stavros, University of Warwick
The Faraday Division offers Prizes and Awards for physical chemists at all career stages. Information can be found at www.rsc.org/awards We thank our supporting partners and sponsors for their generous support, and we encourage you to visit the stands of those who are exhibiting to talk over new and existing projects and make new connections. Finally, thank you all for making this what promises to be a very exciting conference. It only remains for us to welcome you once again and to wish you an enjoyable and stimulating time. Caroline Dessent and Anthony J. H. M. Meijer Dwayne Heard Conference Co-Chairs President, Faraday Division On behalf of the Scientific Committee: Carlos Avendano, Dwaipayan Chakrabarti, Helen Chappell, Eddie Cussen, Oscar Kelly, Steven Lee, Haresh Manyar, Andrew Rickard, Martijn Zwijnenburg
rsc.li/FJIG2023
#FaradayJIG
Meeting information
Programme Pre-conference sessions (online only) These will take place on Friday 31 March and can be accessed from the online platform. Please refer to the programme for timings. The sessions will comprise an online plenary talk and an informal opportunity to meet and ask questions of our speakers, on subjects such as o Achieving/maintaining a work/life balance o Grant and paper writing tips o Choosing the right opportunities o Starting and leading a research group o Things I wish I’d known as an early career researcher Scientific sessions There will be five plenary talks and four parallel tracks of keynote and contributed presentations. Please refer to the programme for exact timings and follow signage at the venue. A reminder for delegates joining online that all plenary talks will be live-streamed while recordings of the parallel track sessions will be available on-demand after the conference from 11 April.
Poster sessions Poster sessions will take place at the end of Days 1 and 2. Please refer to the programme for timings and follow signage at the venue.
Careers in chemistry session With a particular emphasis on the wide range of career options for chemistry graduates, this session will show you how to develop ideas for your future career and where and how to look for your next role. RSC members can also book one-to-one CV consultations with an RSC career specialist. These sessions will be available both during and after the conference. To book a consultation, please email careers@rsc.org or visit the registration desk. A member of the RSC careers team will contact you to arrange a time for your consultation.
Publishing with impact session Looking to publish your work in a journal? This session will guide you through the key steps involved, from choosing a journal, writing your paper, making your submission, navigating the peer review process and the production process.
Sustainable laboratories talk and Q&A session The RSC Sustainable Laboratories Report uncovers what chemists are already doing to reduce the environmental footprint of their research, the barriers and trade-offs they face in making sustainability-related changes, and the many opportunities for collaboration and other positive action. This session is an opportunity to discuss and learn more about these findings, challenges and opportunities.
Conference dinner The conference dinner will take place at Sheffield City Hall
If you are joining in-person, you will have been asked during registration if you would like to attend (this is included in the in-person registration fee). If you want to amend your choice, please contact us no later than 24th March.
Accessibility and special requirements If you would like to discuss accessibility, please contact us to discuss your requirements so that we can facilitate your attendance and ensure your comfort throughout the meeting.
Participant agreement During all sessions, all participants are reminded to:
• keep all questions and discussion focussed on the scientific topic; • behave in a professional manner, acting with honesty and integrity; • abide by the rules and policies of the venue; • show courtesy, consideration and respect to others; • respect the confidentiality of all information acquired during the course of the event.
We wish you an enjoyable conference and look forward to seeing you in Sheffield or online. RSC Events Team On behalf of
Caroline Dessent (co-chair), University of York, United Kingdom Anthony Meijer (co-chair), University of Sheffield, United Kingdom Carlos Avendano, University of Manchester, United Kingdom Dwaipayan Chakrabarti, University of Birmingham, United Kingdom Helen Chappell, University of Leeds, United Kingdom Eddie Cussen, University of Sheffield, United Kingdom Oscar Kelly, Altana, United Kingdom Steven Lee, University of Cambridge, United Kingdom Haresh Manyar, Queen’s University Belfast, United Kingdom Andrew Rickard, University of York, United Kingdom
Scientific Committee
Caroline Dessent (co-chair) University of York, United Kingdom
Anthony Meijer (co-chair) University of Sheffield, United Kingdom Carlos Avendano University of Manchester, United Kingdom Dwaipayan Chakrabarti University of Birmingham, United Kingdom Helen Chappell University of Leeds, United Kingdom Eddie Cussen University of Sheffield, United Kingdom
Oscar Kelly Altana, United Kingdom
Steven Lee University of Cambridge, United Kingdom Haresh Manyar Queen’s University Belfast, United Kingdom
Andrew Rickard University of York, United Kingdom
Martijn Zwijnenburg University College London, United Kingdom
Plenary biographies
Roberta Croce VU University Amsterdam, Netherlands
Roberta Croce studied chemistry in Padova and completed her Ph.D. in Plant Biology/ Biophysics in Milano in 1998. After two postdoc periods in Germany and Italy, she got a permanent position at the CNR. In 2006 she moved to the University of Groningen and since 2011 she is Professor of Biophysics/Photosynthesis and head of the group at the Vrije Universiteit Amsterdam. Her research focuses on the molecular mechanisms of photosynthesis, using an integrated approach including molecular biology, biochemistry and ultrafast spectroscopy. She has published more than 170 scientific articles. She is a member of the Royal Holland Society of Science and Humanity and recipient of several personal research grants.
Laura Gagliardi University of Chicago, United States
Laura Gagliardi received her undergraduate degree and PhD degree in theoretical chemistry from the University of Bologna in 1997, and then spent two years at Cambridge University, in England, as a postdoctoral scholar. She began her independent academic career as an assistant professor at the University of Palermo, Italy, moving in 2005 to take an appointment as associate professor at the University of Geneva, in Switzerland. In 2009, she moved to the United States where she was a professor at the University of Minnesota. She remained there until her move to the University of Chicago in 2020. Professor Gagliardi is the Richard and Kathy Leventhal Professor at the University of Chicago with a joint appointment at the Department of Chemistry and the Pritzker School of Molecular Engineering. She also serves as the Director for the Chicago Center for Theoretical Chemistry. She has received much recognition, including the Peter Debye Award in Physical Chemistry from the American Chemical Society in 2020; the Award in Theoretical Chemistry from the Physical Chemistry Division of the American Chemical Society in 2019, the Humboldt research award in 2018; and the Bourke Award of the Royal Society of Chemistry in 2016. Laura is an Elected Member of the American Academy of Arts and Sciences (2020), the International Academy of Quantum Molecular Science (2019) and Academia Europaea (2018). She also serves as an Associate Editor for the Journal of the American Chemical Society. In addition to her dedication to science, Laura is a strong advocate for women in science, technology, engineering, and mathematics. Laura is a computational quantum chemist who is known for her contributions to the development of electronic structure methods and their use for understanding complex chemical systems. Her long-term goal is to advance these methods so that they can be employed to study energy-relevant chemical systems and materials. She is interested in discovering novel porous materials that can be employed for gas phase separations, CO2 capture, and environmental remediation. She is an expert in homogeneous and heterogeneous catalysis with special focus on reactions involving C-H bond activation, which are relevant to the liquefaction of natural gas. She has also significantly advanced the field of heavy-element chemistry, where her research has ranged from the fundamental level (e.g. the discovery of a new type of chemical bond in the U2 molecule), to more applied efforts such as chemical separations of spent nuclear fuels. Laura also studies magnetic materials that can be used in quantum information systems.
Stephen R. Leone The University of California, Berkeley, United States
Stephen Leone is the John R. Thomas Endowed Chair in Physical Chemistry, Professor of Chemistry and Physics at the University of California, Berkeley, and faculty investigator, Lawrence Berkeley National Laboratory. He received his BA at Northwestern University in Chemistry and his Ph.D. in Chemistry at the University of California, Berkeley. He joined the University of Southern California and later established a lengthy career in Boulder, Colorado, with the National Institute of Standards and Technology and the University of Colorado, in the Institute JILA and the Departments of Chemistry and Physics. His honors include the American Chemical Society Award in Pure Chemistry, the Herbert P. Broida Prize of the American Physical Society, the Bourke Medal of the Faraday Division of the Royal Society of Chemistry, the American Chemical Society Peter Debye Award, the Polanyi Medal of the Gas Kinetics Division of the Royal Society of Chemistry, the Irving Langmuir Prize in Chemical Physics of the American Physical Society, the Ahmed Zewail Award of the American Chemical Society, and an Honorary Doctorate from the University of Warwick. He is a member of National Academy of Sciences and Fellow of the American Academy of Arts and Sciences. His research interests are ultrafast and attosecond laser investigations of atomic, molecular, and solid-state dynamics in the extreme ultraviolet and X-ray. His group developed femtosecond extreme ultraviolet transient absorption and extended the methodology to attosecond transient absorption and reflectivity, attosecond transient diffraction, and attosecond four-wave mixing. His laboratories explore electronic and vibrational superpositions, curve crossing dynamics and conical intersections, ring opening processes, photofragmentation, and singlet-to-triplet transitions, semiconductor band gap physics, polaron formation, charge transfer processes in solids, charge transport across junctions, and phase changes in materials.
Jonathan Reid University of Bristol, United Kingdom
Jonathan Reid is Professor of Physical Chemistry at the University of Bristol. His research interests are focused on the microphysics of aerosols, using novel techniques to study the physical, chemical and biological transformation of individual aerosol particles. He is director of the EPSRC Centre for Doctoral Training in Aerosol Science, the Editor-in-Chief of Aerosol Science and Technology, and the 2021 recipient of the Tilden Prize from the Royal Society of Chemistry.
Jana Roithová Radboud University, Netherlands
Jana Roithová graduated from Charles University in the Czech Republic (1998). Her Ph.D. thesis focused on reaction dynamics (2003), and she learned mass spectrometry techniques with Prof. Schwarz (Berlin). From 2007 to 2018, she was a lecturer and then a professor at Charles University. Since 2018, she has held a chair in spectroscopy and catalysis at Radboud University in the Netherlands. She develops techniques to study reaction mechanisms, focusing on reactive intermediates in metal-catalyzed reactions. Her research interests span from reaction mechanisms of organometallic reactions and mechanisms of small molecule activation to new reactivity concepts and reaction design. She is a member of the Royal Netherlands Academy of Arts and Sciences and has received several prizes, e.g. the Ignaz L Lieben Award from the Austrian Academy of Sciences and the Rudolf Lukeš prize from the Czech Chemical Society.
Keynote biographies
Nancy Artoli Queen’s University Belfast, United Kingdom
Nancy Artioli is currently an assistant professor at the university of Brescia and Visiting Lecturer at Queen’s University Belfast. From 2015 to 2021, she was a full-time lecturer in chemical engineering at Queen’s University Belfast. She graduated in Chemical Engineering (MSc) at the Politecnico di Milano (Italy) in 2008 and in 2012 she received the PhD title from the School of Chemistry and Chemical Engineering of the Politecnico di Milano. From 2010 to 2011, she was Visiting Scholar at the Laboratory for the Science and Application of Catalysis (LSAC), University of California at Berkeley (USA). In 2012 She worked as Post-doctoral fellow from at the Laboratory of Catalysis and Catalytic Processes (LCCP) at the Politecnico di Milano and then, from 2013 to 2015, at the Laboratory of Catalysis and Spectrochemistry (LCS) in Caen (France). She became Lecturer in Chemical Engineering in the School of Chemistry and Chemical Engineering at Queen’s University Belfast in 2015. Her research group, the CEEP - Catalysis for Energy and Environmental Protection- works on the development of innovative catalytic processes with the aim of implementing green and sustainable production technologies that helps provide a paradigm shift from fossil-based manufacturing to renewable materials. This includes research areas on CO2 capture and valorisation for the production of platform chemicals and bio-fuels and the design of catalytic systems for environmental protection to reduce emissions in the industry and transport sector.
Volker Deringer University of Oxford, United Kingdom
Volker Deringer is Associate Professor of Theoretical and Computational Inorganic Chemistry at the University of Oxford. He obtained his doctorate from RWTH Aachen University under guidance of Richard Dronskowski (2014) and then moved to the University of Cambridge, initially as a fellow of the Humboldt Foundation (2015-2017), then as a Leverhulme Early Career Fellow. In 2019, he joined the faculty at Oxford. He was awarded the Royal Society of Chemistry (RSC) Harrison-Meldola Memorial Prize in 2022. His research group explores the connections between structure, bonding, and properties in inorganic functional materials (http://deringer.chem.ox.ac.uk).
Emily R. Draper University of Glasgow, United Kingdom
Emily is currently a Senior Lecturer in Chemistry and a UKRI Future Leaders Fellow in the School of Chemistry at the University of Glasgow. Dr Draper’s interests are the characterisation and control of supramolecular structures. She enjoys using small angle neutron scattering, rheology and electrochemistry, trying to combine them all to monitor changes in situ, with the aim to understand and control what processes can occur in these organic supramolecular systems. Dr Emily Draper received her PhD from the University of Liverpool’s School of Chemistry and received the ‘Best Thesis’ award in 2016 from the RSC Macrocyclic and Supramolecular Chemistry group. She carried out two PDRA positions, one in Liverpool and then at the University of Glasgow working on multi-component gels. In September 2017 Emily was awarded a Leverhulme Trust Early Career Fellowship and a Lord Kelvin Adam Smith Leadership Award from the University of Glasgow. Emily then set up her own research group working on flexible electronic materials made from supramolecular self-assembled materials. This has now expanded into chromic devices, ophthalmic devices, and materials for specialised cell culture and differentiation. In 2018, Emily became a Lecturer in the School of Chemistry at the University of Glasgow and in 2020 received the BTM Willis prize in neutron scattering from the U.K. neutron scattering users group for her work on characterisation on supramolecular materials using neutrons. Emily was awarded a Future Leaders Fellowship from the UKRI in 2021.
Rachel Evans University of Cambridge, United Kingdom
Rachel Evans is a Professor of Materials Chemistry in the Department of Materials Science & Metallurgy at the University of Cambridge. She received her MChem and PhD from Swansea University, before undertaking postdoctoral positions at the Université Paris-Sud, France and the Universidade de Coimbra, Portugal. Before moving to Cambridge, she was Associate Professor at Trinity College Dublin, where she co-founded Senoptica Technologies to commercialise a sensor platform developed in her lab. She is a Fellow of the Royal Society of Chemistry and the Institute for Materials, Minerals and Mining and is the recipient of the 2022 McBain Medal from the RSC/SCI. Rachel leads the Photoactive Materials group whose research focuses the design of soft and hybrid materials for energy, sustainability and sensing technologies, encompassing materials chemistry, advanced characterisation and device implementation. She currently holds a European Research Council (ERC) Consolidator grant to design spectral converters to enhance the deployability of solar cells.
Brianna Heazlewood University of Liverpool, United Kingdom
Brianna Heazlewood is an EPSRC (Engineering and Physical Sciences Research Council) Early Career Fellow in the Department of Physics at the University of Liverpool. Brianna completed her undergraduate and PhD degrees at the University of Sydney, moving to the Department of Chemistry at the University of Oxford in 2012. Brianna set up an independent Cold Chemical Physics research group at Oxford in 2016, studying gas-phase reactions under cold and controlled conditions. The Cold Chemical Physics group relocated to the University of Liverpool in 2021. They use techniques including laser cooling and the application of external electric and magnetic fields to control the properties of ionic and neutral reactants—with sensitive detection methods enabling the resulting ion-molecule reaction dynamics and kinetics to be examined. In addition to being of fundamental interest, many of these reaction systems are directly relevant to the chemistry occurring in the atmosphere and in the interstellar medium. Brianna was the recipient of the 2021 RSC Marlow Award and the 2020 IOP Henry Moseley Medal and Prize.
Neil T Hunt University of York, United Kingdom
Neil gained his PhD from the University of Cambridge in 2000. He became an EPSRC Advanced Research Fellow at the University of Strathclyde in 2006 and was awarded a European Research Council Starting Investigator grant for 2D-IR spectroscopy development in 2008. Neil was appointed to a Professorship in Ultrafast Chemical Physics at Strathclyde in 2016 and moved to the University of York to take up the post of Professor of Physical Chemistry in 2018. His research interests focus on applications of 2D-IR spectroscopy to determine the role of fast structural dynamics in biomolecular processes.
Anabel Lanterna University of Nottingham, United Kingdom
Dr Anabel Lanterna is an Assistant Professor in the School of Chemistry at the University of Nottingham, UK. She obtained her PhD degree in Chemistry from the National University of Córdoba in Argentina. Her studies focused on the synthesis and manipulation of gold nanoparticles and included stints at the University of Johannesburg (South Africa) and the University of Valencia (Spain), where she became interested in Photochemistry. Following her PhD, Anabel moved to the University of Ottawa, Canada, as a postdoctoral fellow with Prof Scaiano, where she developed her expertise in heterogeneous photocatalysis. In 2020, Anabel was appointed as Assistant Professor at the University of Nottingham, where she began her independent career focusing on the rational design of heterogeneous photocatalysts based on earth-abundant, inexpensive, and stable materials for applications in Sustainable Chemistry and green hydrogen generation. Her scientific contributions are documented in 49 scientific articles, 2 book chapters and 1 patent. She is the recipient of the RSC ECR Environment, Sustainability and Energy Division Prize (2022), the Chemical Institute of Canada recognition to Outstanding Young Materials Chemists (2018), and the Inter-American Photochemical Society Gerhard Closs Post-Doctoral Award (2017) for her contributions to Sustainability, Materials Sciences and Photochemistry.
Andrew Parnell University of Sheffield, United Kingdom
Dr Andrew Parnell undertook a Physics PhD with the title “A Study of Weak Polyelectrolyte Brushes” supervised by Professor Richard Jones FRS. He was then a postdoctoral researcher (2006-2007) in the Sheffield Department of Chemistry working with Professor Patrick Fairclough. During this period he started to develop his long term interest in structural colour. He returned to the Sheffield Physics department in 2007 to work on the EPSRC funded Soft nanotechnology platform grant held by Professor Jones FRS. In 2011 he won the (IChemE) Innovative product of the year, this award was for the development of materials that exhibit photonic properties that can be tuned to a specific wavelength. In 2015 he was promoted to the lecturer grade and is currently a permanent research fellow in the Physics department. Dr Parnell was chosen as the Institute of Physics Polymer Physics Group /DPOLY Polymer exchange lecturer for 2017 and gave an invited talk at the March American Physical Society (APS) meeting in New Orleans. The talk was titled “Self-assembled structural colour in nature” His research group currently has ongoing research interests in thin film polymer physics, cross-linked polymer networks, self-assembled solar cells, antimicrobial surfaces and structural colour - synthetic and its formation in nature. He also has a long running interest in the use of neutron and X-ray scattering (SAXS, SANS, SESANS and neutron reflectivity) to study soft matter and biological systems, with a particular focus on in-situ experiments.
Sarah (Sally) L Price University College London, United Kingdom
Sally, officially Sarah, Price trained as a theoretical chemist at the University of Cambridge, specialising in deriving models of the forces between molecules from their wavefunctions. She worked at the Universities of Chicago and Cambridge, before becoming a lecturer at UCL (University College London), where she is now a Professor specialising in Computational Chemistry. In developing the theory and computer codes to model the organic solid state, she has collaborated widely with experimental solid state chemists, pharmaceutical scientists, theoretical physicists and computational scientists, including leading the Basic Technology Project “Control and Prediction of the Organic Solid State”. She was awarded he RSC Interdisciplinary Prize in 2015 and elected to the Fellowship of the Royal Society in 2017 in recognition of the value of this collaborative work that has, and continues to, reveal the complexities of organic crystallisation. Sally has written over 200 scientific publications, mainly in Chemistry journals but also in leading Pharmaceutical Science, Crystallography Molecular Biology and Physics journals. Those arising from the CPOSS work which form the basis of this lecture are on the website www.cposs.org.uk . Many of these are multi-disciplinary arising from stimulating work with a large number of PhD students, PDRAs, and academic and industrial scientists from many disciplines.
Ian Sims University of Rennes, France
Ian Sims is Professor of Physics at the University of Rennes 1 in France, in the Molecular Physics Department of the Institute of Physics Rennes. His research is focused on elementary reactions and energy transfer in the gas phase, especially at very low temperatures, with particular relevance to astrochemistry. Prior to moving to Rennes in 2003 he was on the staff of the School of Chemistry of the University of Birmingham (first as an EPSRC Advanced Fellow, then Lecturer and Senior Lecturer). He studied Natural Sciences at St John’s College, Cambridge, before moving with Professor Ian WM Smith to Birmingham for his PhD. He then did postdoctoral research at Caltech (with Ahmed Zewail) and Rennes (with Bertrand Rowe). Along with Ian Smith and Bertrand Rowe and colleagues he was responsible for the discovery of fast radical-molecule reactions at the low temperatures of interstellar clouds for which the Rennes and Birmingham teams were awarded one of the first EU Descartes Prizes in 2000, and he continues to be active in this area.
Vas Stavros University of Warwick, United Kingdom
Vas Stavros is a Professor in Physical Chemistry and a Royal Society Industry Fellow at the University of Warwick. He has been working on ultrafast non-radiative decay processes in polyatomic systems - the underlying photophysical process that drives molecular light-to-heat conversion - since the start of his independent academic career in 2005. These polyatomic systems have been broad-ranging; from biological building blocks (e.g. nucleic bases) to nature-based UV filters (e.g. the plant UV filter sinapoyl malate) and artificial UV filters (avobenzone and oxybenzone as exemplars) found in commercial sunscreen formulations. After completing 8 years of his Royal Society University Research Fellowship, he was promoted to reader in 2013 and then to Professor in 2017. Prior to this, he undertook PhD studies at Kings College London with Professor Helen Fielding and Postdoctoral studies at both Kings College London and UC Berkeley with Professor Steve Leone.
Dan Stone University of Leeds, United Kingdom
Dr Daniel Stone is an experimental physical chemist with a focus on atmospheric oxidation processes. He obtained his PhD in laboratory studies of peroxy radical reaction kinetics relevant to the atmosphere from University College London, for which he was awarded the Ramsay Medal in 2006. Following his PhD, he moved to The University of Manchester as a post-doctoral researcher in electron paramagnetic resonance spectroscopy, and then to the University of Leeds as a post-doctoral researcher, where he performed research in atmospheric modelling using the Master Chemical Mechanism, field observations of reactive species from ground-based and aircraft platforms, and laboratory studies of atmospheric and combustion systems. He was awarded a NERC Independent Research Fellowship in 2014 to investigate the chemistry of reactive species in the Earth’s atmosphere using time-resolved absorption techniques at the University of Leeds, where he is now an associate professor. His research uses a combination of laboratory experiments, field observations, and numerical modelling to understand the chemistry of reactive species involved in oxidation processes, and the impacts of reactive species on atmospheric composition, air quality, and climate.
Oral presentations
Astrochemistry and chemistry at cold temperatures
AC01
Probing Enceladus’ sub-surface ocean by mass spectrometry: the quest for inorganic and organic biosignatures Bernd Abel University Leipzig, Germany
AC02
Metal catalysis in astrophysical environments Victoria Cabedo ICS-Heriot Watt University, UK
AC03
On the reaction of simple atoms and ions with ethylene and acetylene on dust surfaces in the ISM Reetu Reetu University of Sheffield, UK Energy dependent mechanistic switching in the dissociation of the CO 2 dication Patrick Robertson University of Oxford, UK Enhanced reactivity of curved PAHs towards atomic hydrogen John Thrower Aarhus University, Denmark
AC04
AC05
Development of new biophysical methods
BM01
High-density volumetric super-resolution microscopy Sam Daly University of Cambridge, UK
BM02
Photo-ion mobility mass spectrometry for investigating the structural dynamics of photoreceptor proteins Alex Jones National Physical Laboratory, UK Combining spectroscopic techniques to unravel the binding of an osmium polypyridyl probe to G-quadruplex structures in solution Mark Stitch UCD, Ireland
BM03
BM04
Reconstructing complete native genome of a virus from cryo-EM density: correspondence between the measured resolution and RNA flexibility Dmitry Nerukh Aston University, UK Single-molecule orientation localisation microscopy using a polarisation camera Ezra Bruggeman University of Cambridge, UK Sub-millisecond translational and orientational dynamics of a freely moving single nanoprobe Joseph Beckwith University of Cambridge, UK
BM05
BM06
Digital chemistry and machine learning
DC01
Functional group pair distance-based descriptor for isomerization in porous molecular framework materials Matthew Addicoat Nottingham Trent University, UK First principles structure and property prediction of energetic materials Joseph Arnold The University of Southampton, UK Machine learning of Gaussian basis sets for use in computational chemistry J. Grant Hill University of Sheffield, UK High-throughput virtual screening of existing organic chromophores for materials discovery Omer Omar University of Liverpool, UK A Natural Language Processing (NLP)-based deep learning approach to predict solubility parameters for drug discovery Jiayun Pang University of Greenwich, UK
DC02
DC03
DC04
DC05
DC06
Teaching core-hole spectroscopy to a deep neural network Conor Rankine University of York, UK
DC07
Benchmarking machine-learned interatomic potentials for reactive surface dynamics at metal surfaces: accuracy vs speed Wojciech Stark University of Warwick, UK Towards uncertainty quantification in deep neural networks predicting X-ray absorption spectra Sneha Verma Newcastle University, UK
DC08
Development of fluorescent materials and techniques
DF01
Exploring trianguleniums as fluorescence-based lifetime probes for g-quadruplex DNA Tigerlily Bradford Imperial College London, UK BODIPY-based red fluorescent molecular rotors for microviscosity sensing Karolina Maleckaitė State research Institute Center for Physical Sciences and Technology, Lithuania The development of fluorescent, analyte-sensitive aerogels for space applications Alex Thomas University of Nottingham, UK
DF02
DF03
Frontiers in excited state chemistry
FES01 Perturbing the photophysics of a sunscreen chromophore Cate Anstöter University of York, UK FES02 Redefining state-of-the-art in time-dependent density functional theory for core excitations with electron-affinity approaches Kevin Carter-Fenk Univeristy of California, Berkeley, USA FES03 Joint experimental and theoretical investigation of excited state vibrational coherences in Mn single molecule magnets Julien Eng Chemistry, SNES - Newcastle University, UK
FES04 Luminescent radical molecules with addressable high-spin states: combination of optical and spin resonance spectroscopies reveals unique mechanism Sebastian Gorgon University of Cambridge, UK FES05 Probing ultrafast electronic and hydrogen dynamics with ultrafast electron diffraction and transient X-ray absorption Nanna Holmgaard List KTH Royal Institute of Technology, Sweden FES06 Dynamics of proton transport through time-resolved vibrational spectroscopy in a protic ionic liquid Sourav Maiti STFC, Rutherford Appleton Laboratory, UK FES07 Equatorial restriction of the photo-induced Jahn-Teller switch in Mn(III)- cyclam complexes Ryan Phelps University of Edinburgh, UK FES08 Competing proton-transfer and electron-transfer dynamics, probed by coulomb explosion imaging Daniel Strasser The Hebrew University of Jerusalem, Israel FES09 Non-adiabatic electronic and vibrational ring-opening dynamics resolved with attosecond core-level spectroscopy Karl Michael Ziems Friedrich-Schiller-University Jena, Germany
Measurements of molecules and reactions in complex environments
MM01
Environmental conditions drive self-organization of reaction pathways in a prebiotic reaction network William Robinson Radboud University Nijmegen, Netherlands Accurate spectroscopic quantification of the optical properties of nitroaromatic compounds in single aerosol particles Jamie Knight University of Bristol, UK
MM02
MM03
Developing a solvothermal reaction cell for in situ neutron scattering of crystallisation Mark Crossman University of Warwick, UK
MM04
Ultrafast dynamics of molecular chromophores in solution Julia Weinstein University of Sheffield, UK
New spectroscopic approaches to measuring chemical mechanisms
NS01
Probing the speciation and electronic structure of organozinc reagents using X-ray spectroscopy Lewis Parker University of Reading, UK
NS02
New opportunities for ultrafast time resolved 2D-IR spectroscopy in zeolite catalysis research
Paul Donaldson STFC-UKRI, UK
NS03
A time-resolved infrared spectrosopy-led mechanistic study into manganese carbonyl catalysed C−H bond functionalisation reactions Jonathan Eastwood University of York, UK Photonic crystal fibre: a novel optofluidic platform for sensing and photochemistry Anita Jones University of Edinburgh, UK Planar laser-induced fluorescence (pLIF) used to determine the dynamics of inelastic hydroxyl radical collisions with liquid surfaces Daniel Moon Heriot-Watt University, UK
NS04
NS05
Operando and in situ applications of neutron scattering
OIS01
A Quasi-elastic neutron scattering (QENS) study of methanol diffusion dynamics in H-ZSM-5 as a function of Si/Al ratio Santhosh Matam The UK Catalysis Hub and Cardiff University, UK
OIS02
Confined fluids studied by total neutron scattering Marta Falkowska The University of Manchester, UK
OIS03
Rapid hydrogen mobility over a Ru nanoparticle-doped polar MgO(111) surface Tatchamapan Yoskamtorn The University of Oxford, UK Development of an experimental methodology for the study of a working Chemical Looping Memory Reactor with operando neutron diffraction Daniel Telford Newcastle University, UK Probing the adsorption of the organic friction modifier GMO at the iron oxide-dodecane interface in situ with neutron reflectometry Alexander Armstrong ISIS Neutron and Muon Source, UK
OIS04
OIS05
Physical chemistry for net zero
PC01
Efficient carboxysome inspired enzymatic carbon dioxide reduction from low concentration sources through understanding of the local environment Sam Cobb University of Cambridge, UK Moving towards closed materials cycles and a circular economy. Optimising chemical recycling processes through thermal analysis. Philip Davies Waters UK, UK Harvesting triplet excitons and enhancing emission for photon upconversion using optical cavities Robert Gordon University of Sheffield, UK
PC02
PC03
PC04
Machine learning for sustainable chemistry Jonathan Hirst University of Nottingham, UK
PC05
Singlet fission occurs through intermolecular heterofission in purple bacterial photosynthetic complexes and contributes to solar energy harvesting James Pidgeon University of Sheffield, UK
Photophysics of functional and solat energy materials
PFS01 Photophysics of bismuth coordination complexes for optoelectronics Harsh Bhatia University College London, UK PFS02 Measuring the extent of dynamical polaron formation and delocalization in photocatalysts Scott Cushing California Institute of Technology, USA PFS03 Computational approaches to design narrow TADF emitter Shawana Ahmad Newcastle University, UK PFS04 A quantitative model for the design of molecules with tuned singlet- triplet energy gaps Felix Plasser Loughborough University, UK PFS05 Excited state dynamics of Cu(I) photosensitisers with ultrafast X-ray spectroscopy Rory Cowin University of Sheffield, UK
Rational design of soft and bio materials
RD01
Multiscale structure and mechanics of folded protein networks Lorna Dougan University of Leeds, UK Cationic lipidoids: protonation-driven self-assembly and membrane- targeting antimicrobial activity James Jennings University of Graz, Austria
RD02
RD03
Light-responsive cubosomes: triggering molecular release with stretch- squeeze lattice control Beatrice Jones University of Cambridge, UK Engineering the porosity of colloidal gels via shape and patchiness Carina Karner Technical University of Vienna, Austria From monomer sequence to charge mobility in semiconductor polymers via model reduction Suryoday Prodhan University of Liverpool, UK Interfacial enhanced ultra-robust gel hybrids for epidermal bio- monitoring Bin Xu University of Northumbria, UK
RD04
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Dynamics of soft matter
SM01
Enhanced accumulation of colloidal particles in microgrooved channels via diffusiophoresis and steady-state electrolyte flows Guido Bolognesi University College London, UK Focusing and sorting polystyrene particles and liposomes via diffusiophoresis in flat microchannels Adnan Chakra Loughborough University, UK Polarisation of water under thermal fields: the effect of the molecular dipole and quadrupole moments Aidan Chapman Imperial College London, UK Dynamics of driven polymer transport through a nanopore Kaikai Chen University of Chinese Academy of Sciences, China Recruitment of receptors at supported lipid bilayers induced by strong and weak multivalent binding Jurriaan Huskens University of Twente, Netherlands
SM02
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Translucency and temperature dependence for the slip length of water on graphene Han Li Tsinghua University, China Real-space X-ray pair distribution function analysis and molecular- dynamics modelling of diflunisal channel hydrates Anuradha Pallipurath University of Leeds, UK Computer simulations of water diffusion through thermoset polymers: applications to corrosion protection coatings Charlie Wand University of Exeter, UK
SM06
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Understanding surface catalyst molecualr interations during catalysis
USC01 Large-scale DFT simulations towards catalytic hydrogenation reactions on supported PdCx nanoparticles Apostolos Kordatos University of Southampton, UK USC02 Mechanism of photocatalytic conversion of methane to ethane on PdCu/ TiO 2 photocatalyst Natalia Martsinovich University of Sheffield, UK USC03 Structure sensitivity of Cu nanoparticles supported on manganese oxide in hydrogenation of Levulinic Acid Nayan Jyoti Mazumdar Queen’s University Belfast, UK USC04 Ab initio predictions for elementary adsorption and reaction steps in catalysis by acidic zeolites Joachim Sauer Humboldt University Berlin, Germany
Poster presentations
P01
Restriction of twisted intramolecular charge transfer enables the aggregation-induced emission of 1-(N,N-Dialkylamino)-naphthalene derivatives Syed Ali Abbas Abedi Singapore University of Technology and Design, Singapore Non-thermal desorption of complex organic molecules in protoplanetary disks: a computational study Aneesa Ahmad University of Leeds, UK Use of synthesized nano silica fertilizer composite as soil treatment, for improved crop productivity Evidence Akhayere Cyprus International University, Turkey Study of peroxy radical autoxidation using cavity ring-down spectroscopy Edward Bates University of Nottingham, UK Towards uncovering triplet-pair decoherence mechanisms in singlet fission Eman Bu Ali The University of Sheffield, UK Studies of electron-induced reaction dynamics in the gas phase Alexander Butler University of Oxford, UK Reducing overprediction of molecular crystal structures via threshold clustering Patrick Butler University of Southampton, UK A computational investigation into the Cu-catalysed borylation of α,β- unsaturated compounds Jasmine Catlow The University of Sheffield, UK
P02
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Modelling photodissociation reactions of methanol using non-adiabatic quantum dynamics simulations Leon Cigrang UCL, UK Simulating nonadiabatic dynamics using the Meyer-Miller-Stock-Thoss Hamiltonian: a comparison of algorithms Lauren Cook University College London, UK Developing a solvothermal reaction cell for in situ neutron scattering of crystallisation Mark Crossman University of Warwick, UK Laser-driven impedance spectroscopy measures the enabling role of ultrafast chemical and vibrational correlations during ion hopping in solid-state Electrolytes Scott Cushing California Institute of Technology, USA Novel Sc-imprinted polymer resin for applications in radiochemistry Ruslan Cusnir University Hospital of Lausanne, Switzerland The gas-phase ultrafast photodynamics of ethyl sinapate and diethyl sinapate Jack Dalton University of Warwick, UK High-density volumetric super-resolution microscopy Sam Daly University of Cambridge, UK Nonadiabatic dynamics within the glycine radical cation upon population of localised hole states Don Danilov Imperial College London, UK Convolutional neural networks for extracting structural characteristics from X-ray absorption spectra Tudur David Newcastle University, UK
P10
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Atmospheric degradation chemistry of sustainable solvents Terry J. Dillon University of York / RSC Gas Kinetics Group, UK Low-temperature study of the reactions of NH2 with formaldehyde, acetaldehyde, and NO Kevin Douglas University of Leeds, UK Modeling of a low-temperature plasma glow discharge to characterize the atmospheric ion chemistry of Saturn’s moon Titan David Dubois NASA Ames Research Center, USA Modelling laser induced temperature-jumps in ZSM-5 and developing a new T-jump laser Amy Edmeades Central Laser Facility, UK Exploring the configurational space of amorphous graphene with machine-learned atomic energies Zakariya El-Machachi University of Oxford, UK Generating protein folding trajectories using contact-map-driven directed walks Ziad Fakhoury Warwick University, UK Mobility in amorphous organic hole transport materials Miriam Fsadni Newcastle University, UK Inverse molecular design from first principles: tailoring organic chromophore spectra for optoelectronic applications James Green UCL, UK Studying the kinetics of the gas-phase reaction of NH2 with acetone at very low temperatures using experimental and theoretical methods Ffion Hall University of Leeds, UK
P19
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P27
Time-resolved temperature jump IR spectroscopy of heterogeneous catalysts from nanoseconds to seconds Alexander Hawkins Science and Technology Facilities Council, UK
P28
Covariance as a structural analysis tool David Heathcote University of Oxford, UK
P29
Mechanistic insight into light-driven site-selective modification of proteins Ajay Jha Rosalind Franklin Institute, UK Surface science investigations into the interstellar molecule propylene oxide Kerry Jones University of Sussex, UK Modelling the time evolution of the structure factor during polymeric spinodal decomposition using dynamic mode decomposition Matthew Jones University of Sheffield, UK Optical pump X-ray probe experiments in Diamond Light Source using laser sources Gabriel Karras Diamond Light Source, UK Probing plasma boundary layers using saturated cavity ring-down spectroscopy Charlie Kniebe-Evans Department of Physical & Theoretical Chemistry, University of Oxford, UK Representations of the three lowest 2A′ adiabatic electronic potential energy surfaces for the ArH2+ reactive system with machine learning Maarten Konings KU Leuven, Krakenstraat 3, 3000 Leuven, Belgium, VAT BE0419.052.173, Belgium
P30
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The rotational excitation of CF+ by H Maarten Konings KU Leuven, Krakenstraat 3, 3000 Leuven, Belgium, VAT BE0419.052.173, Belgium Multi-scale modelling of soft- and biomaterials@nanoparticles Konstantinos Kotsis University College Dublin, Ireland Ab-initio study of Pd-based alloy catalysts for CO 2 hydrogenation to fuel Igor Kowalec Cardiff University, UK
P36
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Defining the quality of good cholesterol Sophie Lau Lancaster University Chemistry Department, UK
P39
Fluorescent gold nanoprobes with RNA modification for cancer biomarker detection in exosomes Zinuo Li University of Strathclyde, China C:...H-C hydrogen bonding shuts down H-tunneling in hydroxy- carbenes: a gas-phase study by tandem-MS, IR ion spectroscopy, and theory Anthony Meijer University of Sheffield, UK Transforming the analysis of X-ray spectroscopy with deep learning: time resolved dynamical predictions Clelia Middleton Newcastle University, UK The role of nitrogen as a halogen bond acceptor: a CSD and theoretical study Harry Nash University of Sheffield, UK Highly efficient iron-based MOFs mediated catalysts for Fischer-Tropsch synthesis: effect of reduction atmosphere Mehar U Nisa Tianjin University, China
P40
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Non-precious catalysts based on porous media for Polymer Electrolyte Membrane Fuel Cells (PEMFCs) Laraib Nisar University of Sheffield, UK Activity profiling of natural and synthetic SARS-CoV-2 inhibitors Emmanuel Ohaekenyem Nnamdi Azikiwe University Awka, Nigeria Ultrafast IR spectroscopy of [CpFe(CN)2(CO)]K as a probe of structure, dynamics & solvation of the [NiFe] hydrogenase active site Barbara Procacci University of York, UK Enhancing sensitivity of aerogel press sensors through sequential buckling Zhuofan Qin Northumbria University, UK Structural characterisation of polyurethane dispersion and their transformation into films Ellen Quane University of Sheffield, UK An investigation into chain-growing reactions of ethene and acetylene in the interstellar medium Emily Race University of Sheffield, UK Computational modelling of doped graphene quantum dots for energy applications Nasiru Aminu Rano University of Sheffield, UK New ab initio calculations and collisional properties of closed shell NCCP (1Σ+) by collisions with He (1S) Ritika Indian Institute of Technology, Ropar, India
P45
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Hybrid POMs: where are the electrons? David Robinson Nottingham Trent University, UK
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