Seminars

Zachary Goodwin (School of Engineering and Applied Science, Harvard) 

Theory and Simulation of Cation Solvation and Ionic Aggregation in Concentrated Non-Aqueous Electrolytes

Pooja Goddard (Department of Chemistry, Loughborough University)

Chlorine: the magic ingredient in CdTe solar cell production

Rachel Crespo-Ortero (Department of Chemistry, Queen Mary University of London)

Modelling Ultralong Phosphorescence in Molecular Crystals

Pezhman Zarabadi-Poor (Department of Materials, University of Oxford) 

Creating a self-driving materials modelling laboratory using AiiDA

Michele Kotiuga (EPFL, Switzerland)

Using a symmetry-based approach to identify structural prototypes from first principles

Taylor Sparks (University of Utah)

Materials informatics: Moving beyond screening via generative machine learning models

Katie Inzani (University of Nottingham)

Modelling spin-control by ferroelectric switching

Valerio Vitale (Department of Materials, Imperial College London)

"Moiré materials and flat bands: the case of twisted transition metal dichalcogenides bilayers"

Pezhman Zarabadi-Poor (Department of Materials, University of Oxford) 

"Accessing polyanionic redox in high voltage Li-rich thiophosphates"

[In-person seminar at 21 Banbury Road lecture theatre, also live-streamed]

Eduardo Mendive Tapia (Peter Grünberg Institute, Forschungzentrum Jülich/Department of Computational Materials Design, Max-Planck-Institut für Eisenforschung Düsseldorf)

"Ab initio calculation of the magnetic Gibbs free energy using magnetically constrained supercells: electronic and magnetoelastic mechanisms of first-order transitions"

Joseph Nelson (University of Cambridge)

"Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery"

Tim Green (DeepMind)

"Highly accurate protein structure prediction with AlphaFold, and AI for quantum chemistry"

Chencheng Xiao (Imperial College London)

Title TBA

Tim Zuehlsdorff (Oregon State University)

"Modeling linear and nonlinear spectroscopy in complex environments"

Michael Hutcheon (University of Nottingham)

"High-throughput discovery of superconductors"

Andrij Vasylenko (University of Liverpool)

"Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry"

Carla Verdi (University of Vienna)

"Thermodynamic properties by on-the-fly machine-learned interatomic potentials: thermal transport and phase transitions"

Chuck Witt (University of Cambridge)

"Orbital-free density-functional theory: background, challenges and application to crystal structure prediction"

Linn Leppert (University of Twente)

"A first-principles perspective on metal-halide perovskites: challenges, results and surprises"

Richard Evans (University of York)

"Massively parallel atomistic simulations of complex magnets"

Benjamin Morgan (Department of Chemistry, University of Bath)

"Exploring Composition-Structure-Property Relationships in Battery Materials: Solid Electrolytes, Li-Rich Cathodes, and Grain Boundaries"

Liang Tan (Molecular Foundry, Lawrence Berkeley National Laboratory)

"Energy transport in low-dimensional halide perovskites"

Andrew Morris (School of Metallurgy and Materials, University of Birmingham)

"The Wadsley-Roth niobates for stable, fast lithium-ion diffusion battery anodes: first principles modelling combined with experiment"

Joseph Barker (School of Physics and Astronomy, University of Leeds)

"Atomistic spin dynamics for quantitative modelling of magnetic materials"

Bartomeu Monserrat (Department of Materials, University of Cambridge)

"New Perspectives on Phonons"

Jonah Haber (University of California, Berkeley)

"Exciton diffusion in organic crystals from first principles many-body perturbation theory"

Laura Ratcliff (Department of Materials, Imperial College London)

"Simulating OLEDs using Wavelet-Based Density Functional Theory: From Core Spectroscopy to Large Systems"

Roxana Margine (State University of New York at Binghamton)

"Unveiling pressure-induced transitions in bulk MoTe₂ and SnSe₂"

Christopher Patrick (Oxford Materials)

"First-principles finite temperature calculations on rare-earth magnets:
progress and challenges"

Joseph Prentice (Junior Research Fellow in Materials, St. Edmund Hall, Oxford)

"Vibrations and electronic excitations in large-scale simulations: method development and application"

Volker Deringer (Department of Chemistry, Oxford)

"From Machine Learning Interatomic Potentials to Materials Chemistry"

Miguel Angel Pérez (Oxford Materials)

"Redox chemistry of alkali-rich cathodes"