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Michaelmas Term 2023

Tuesday Week 4 (31st October) 2pm

Hume-Rothery Lecture Theatre

Richard Catlow (Department of Chemistry, University College London)

Simulation, Synchrotron Radiation and Neutron Scattering Studies of Catalytic and Energy Materials

Tuesday Week 8 (28th November) 2pm

Hume-Rothery Lecture Theatre

Marina Filip (Department of Physics, University of Oxford)

Title TBA

Past Seminars

Trinity Term 2023

Tuesday Week 6 (30th May) 2pm

Hume-Rothery Lecture Theatre

Aron Walsh (Department of Materials, Imperial College London)

Quantum Theory of Imperfect Crystals

Tuesday Week 8 (13th June) 2pm

LR-2 Thom Building (Engineering)

Chris Pickard (Department of Materials, University of Cambridge)

Mapping and exploiting stochastic explorations of material space


Hilary Term 2023

Week 4 (10th February)

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

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

Week 6 (24th February)

online only

Pooja Goddard (Department of Chemistry, Loughborough University)

Chlorine: the magic ingredient in CdTe solar cell production

Week 8 (10th March)

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

Modelling Ultralong Phosphorescence in Molecular Crystals



Michaelmas Term 2022
Week 2 (21st October)

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

Creating a self-driving materials modelling laboratory using AiiDA

Week 4 (4th November)

Michele Kotiuga (EPFL, Switzerland)

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

Week 6 (18th November)

Taylor Sparks (University of Utah)

Materials informatics: Moving beyond screening via generative machine learning models

Week 8 (2nd December)

Katie Inzani (University of Nottingham)

Modelling spin-control by ferroelectric switching


Trinity Term 2022
Week 2 (6th May)

Valerio Vitale (Department of Materials, Imperial College London)

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

Week 7 (10th June)

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]

Week 8 (17th June)

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"


Hilary Term 2022
Week 3 (4th February)

Joseph Nelson (University of Cambridge)

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

Week 6 (25th February)

Tim Green (DeepMind)

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

Week 8 (11th March)

Chencheng Xiao (Imperial College London)

Title TBA

Michaelmas Term 2021
Week 3 (29th October) NB 3pm

Tim Zuehlsdorff (Oregon State University)

"Modeling linear and nonlinear spectroscopy in complex environments"

Week 4 (5th November) Internal seminar
Week 6 (19th November)

Michael Hutcheon (University of Nottingham)

"High-throughput discovery of superconductors"

Week 8 (3rd December)

Andrij Vasylenko (University of Liverpool)

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



Trinity Term 2021
Week 2 (7th May)

Carla Verdi (University of Vienna)

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

Week 4 (21st May)

Chuck Witt (University of Cambridge)

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

Week 6 (4th June)

Linn Leppert (University of Twente)

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

Week 8 (18th June)

Richard Evans (University of York)

"Massively parallel atomistic simulations of complex magnets"

Hilary Term 2021
Week 2 (29th January)

Benjamin Morgan (Department of Chemistry, University of Bath)

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

Week **5** (19th February)

Liang Tan (Molecular Foundry, Lawrence Berkeley National Laboratory)

"Energy transport in low-dimensional halide perovskites"

Week 6 (26th February)

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"

Week 8 (12th March)

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

"Atomistic spin dynamics for quantitative modelling of magnetic materials"


Michaelmas Term 2020
Week 2 (23rd October)

Bartomeu Monserrat (Department of Materials, University of Cambridge)

"New Perspectives on Phonons"

Week 5 (13th November)

Jonah Haber (University of California, Berkeley)

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

Week 7 (27th November)

Laura Ratcliff (Department of Materials, Imperial College London)

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

Week 8 (4th December)

Roxana Margine (State University of New York at Binghamton)

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



Hilary Term 2020
Week 2 (31st Jan)

Christopher Patrick (Oxford Materials)

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

Week 4 (14th Feb)

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

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

Week 6 (28th Feb)

Volker Deringer (Department of Chemistry, Oxford)

"From Machine Learning Interatomic Potentials to Materials Chemistry"

Week 8 (13th March)

Miguel Angel Pérez (Oxford Materials)

"Redox chemistry of alkali-rich cathodes"