Atomistic Materials Modelling Seminars take place on Fridays, approximately fortnightly, during term time at 2pm


To receive updates about the seminar series, please subscribe to the mailing list, or contact the seminar organisers for further information.



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



Past Seminars

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"