NMR crystallography Faraday Discussion

Sharon Ashbrook is a Professor of Physical Chemistry at the University of St Andrews UK. Born in Liverpool, she completed an MChem (1997) and DPhil (2001) at the University of Oxford, before being awarded a Royal Society Dorothy Hodgkin Fellowship in 2003 which she held at the University of Cambridge. From October 2005, she was appointed as an RCUK Academic Fellow in the School of Chemistry at the University of St Andrews, and was promoted to Reader in 2009 and Professor in 2013. Her research concerns the application of NMR crystallography to investigate structure, disorder and chemical reactivity in inorganic solids, and she has published over 200 papers in this area. She was awarded the RSC Harrison Prize (2004), Marlow Awrad (2011), Corday Morgan Prize (2015) and Bourke-Liversidge Award (2021), and the RSE MakDougall Brisbane Medal (2012) and Lord Kelvin Prize (2023). She is an elected Fellow of the Royal Society of Edinburgh (FRSE), and previously held a Royal Society Wolfson Merit Award. She has an interest in the promotion of women in STEM, co-authoring booklets entitled Academic Women Now (2016) and Academic Women Here (2018). She was awarded a Suffrage Science Award in 2017. She sits on the Facility Executive of the UK High-Field NMR Facility, and is on the working group of the EPSRC CCP-NC.

Greg Beran is a Professor of Chemistry at the University of California, Riverside, where he focuses on the quantum chemical modeling of organic molecular crystals, including the development of electronic structure methods for describing non-covalent interactions, crystal structure prediction, and the calculation of NMR chemical shifts.

Dr. Thibault Charpentier is Research Director at CEA Paris-Saclay since 2008. His research interests span NMR theory, development of NMR methodologies and studies of nuclear waste materials such as glasses and cements. His current research focuses on developing computational methodologies based on DFT, Machine Learning and Molecular Dynamics for modeling NMR experiments of materials from first principles.

Christel Gervais is professor at Sorbonne Université in Paris since 2011. Her research activities are centered on solid state NMR spectroscopy for the characterization of a wide range of materials including nitride- or oxide-based structures and hybrid systems exhibiting an interface between an inorganic surface and (bio)organic molecules. She combines this experimental approach with DFT calculations of NMR parameters.

Andrew Goodwin is Professor of Materials Chemistry at the University of Oxford. He studied at the Universities of Sydney and Cambridge. His research focuses on understanding and exploiting the dual roles of flexibility and disorder in functional materials. He and his team specialise in the development and application of diffuse scattering methods, which provide an experimental window into the atomic-scale structures of disordered solids. Andrew has used these approaches to resolve the nature of complexity in a range of different systems of both fundamental and technological importance.

Céline Merlet is a CNRS researcher at Université Paul Sabatier in Toulouse. She received her PhD in 2013, in Paris, for her work on molecular simulations of supercapacitors. She then joined the University of Cambridge as a postdoctoral researcher working on simulating NMR spectra and diffusion of ions in energy storage materials such as porous carbons and lithium manganese oxides. Since 2017, she has been working on the development of multi-scale models for a better understanding and performance prediction of electrochemical systems.

Len Mueller is Professor of Chemistry at the University of California, Riverside. His research is centered on integrative approaches that combine solid-state NMR with diffraction and computation to probe molecular and biomolecular structure and function. Applications from his lab span from materials science and photomechanical materials to structural biology and enzyme active sites.