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Dr Lixin Sun and Dr Gregor Simm, Microsoft.
Wednesday 04 March 2026, 14:30-15:30
Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry
Contact: No managers listed
6 upcoming talks View 71 archived talks
Theory - Chemistry Research Interest Group
SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First Principles + the Challenge of Long-Range Interactions (arXiv:2510.13696)
Theory - Chemistry Research Interest Group
A rule that’s made to be broken? Reframing the Arrhenius law and the calculation of activation energies for ion transport in solid electrolytes.
Theory - Chemistry Research Interest Group
Condensation in pores as a metaphor for benign overfitting?
Theory - Chemistry Research Interest Group
Using artificial intelligence to push the limits of one-dimensional NMR for structure elucidation
Theory - Chemistry Research Interest Group
The Earth’s Inner Core Nucleation Paradox
Theory - Chemistry Research Interest Group
Fluctuations, correlations, and stability in disordered athermal packings
Theory - Chemistry Research Interest Group
Bayesian Inference of Free-Energy Landscapes and Transition-Path Times from Single-Molecule FRET Data Using the Langevin Equation
Theory - Chemistry Research Interest Group
Multiscale Hydrophobicity in Complex Geometries
Theory - Chemistry Research Interest Group
Remembering the Lab in Computational Molecular Material Discovery
Theory - Chemistry Research Interest Group
Non-Gaussian Diffusion in Complex Media: From General Theory to Colloidal Transport in Glassy Soft-Hard Mixtures
Theory - Chemistry Research Interest Group
Exploring Descriptor Space for Applications in Materials Science
Theory - Chemistry Research Interest Group
Quantum Circuits for Imaginary Time Evolution
Theory - Chemistry Research Interest Group
Towards modeling molecular crystals with the accuracy of diffusion Quantum Monte Carlo
Theory - Chemistry Research Interest Group
CO2 Hydration at the Air-Water Interface: A Surface-Mediated ‘In and Out’ Mechanism
Theory - Chemistry Research Interest Group
Nanoconfined Superionic Water is Molecular Superionic
Theory - Chemistry Research Interest Group
Excitations with a Twist
Theory - Chemistry Research Interest Group
Calculations of excited electronic states using density functionals - without introducing time-dependence
Theory - Chemistry Research Interest Group
Pushing back the boundaries for the atomistic simulation of electronic and ionic transport processes
Theory - Chemistry Research Interest Group
The (other) Big Bang Theory: Predicting Impact Sensitivities for Energetic Materials
Theory - Chemistry Research Interest Group
g-xTB: DFT accuracy at tight-binding speed
Theory - Chemistry Research Interest Group
Unraveling Water’s Behavior in Anisotropic Environments
Theory - Chemistry Research Interest Group
Functional interfaces in UHV and in water : recent insights from ab initio
Theory - Chemistry Research Interest Group
Modelling Excited State Processes in Molecular Crystals
Theory - Chemistry Research Interest Group
Halogenation Site-Selectivity Prediction Just Got Faster
Theory - Chemistry Research Interest Group
NMR Prediction Uncertainty Enables DFT-Free Structural Confirmation
Theory - Chemistry Research Interest Group
Water Tales in Nanoscale Environments
Theory - Chemistry Research Interest Group
Novel Approaches to Unravel the Nature of On-Water Catalysis
Theory - Chemistry Research Interest Group
Colloidal Quasicrystals: How Entropy can lead to Forbidden Symmetries
Theory - Chemistry Research Interest Group
From Darcy to the Nanoscale: How Emerging Contaminants Challenge Existing Modeling Approaches in Contaminant Hydrology
Theory - Chemistry Research Interest Group
Biomolecular Condensates Through a Computational Microscope
⚠️ Zoom: https://cam-ac-uk.zoom.us/j/88371879047?pwd=vhtVw2UZOqP1euo1PGZsG6oZdOa84I.1
Theory - Chemistry Research Interest Group
When the loss is not enough: misspecification uncertainty in atomic simulations
Theory - Chemistry Research Interest Group
Translational Eigenstates of Noble Gas Endofullerenes
Theory - Chemistry Research Interest Group
Finding the Needle in the Haystack: Machine Learning for Rare Event Simulations
Theory - Chemistry Research Interest Group
Bridging Length Scales in Electrolyte Transport Theory via the Onsager Framework
Theory - Chemistry Research Interest Group
Computational Models of Complex Membranes For Drug Delivery
Theory - Chemistry Research Interest Group
Sequence-Based Determinants of Aggregation within Protein Condensates
Theory - Chemistry Research Interest Group
Organic/Inorganic Hybrid Materials: Where Physics Meets Chemistry
Theory - Chemistry Research Interest Group
Collective Dynamics in Non-Equilibrium Fluids
Theory - Chemistry Research Interest Group
Correlation and Collaboration: using model results to design functionals
Theory - Chemistry Research Interest Group
Liquid Water at Coupled Cluster Accuracy
Theory - Chemistry Research Interest Group
Foundation Models for Materials Chemistry
Theory - Chemistry Research Interest Group
All-atom simulations of DNA in complex 3D arrangements
Theory - Chemistry Research Interest Group
Artificial chemistries: From designing matter to mimicking life
Theory - Chemistry Research Interest Group
Magnetism in 2D materials
Theory - Chemistry Research Interest Group
Making Sense of Electrical Noise by Simulating Electrolyte Solutions
Theory - Chemistry Research Interest Group
Uncovering Molecular Transport Mechanisms by Counting with Colloids
Theory - Chemistry Research Interest Group
Solvation Across Length Scales: A Classical Density Functional Theory
⚠️ 1st Year PhD Report
Theory - Chemistry Research Interest Group
Path Integral Approaches to Spin-Phonon Coupled Systems
⚠️ 1st Year PhD Report
Theory - Chemistry Research Interest Group
Fifty Years Simulating Water and Electrolyte Solutions : Where Are We?
Theory - Chemistry Research Interest Group
From Computational Chemistry to Computational Microbiology: A Few Successes and Many Challenges
Theory - Chemistry Research Interest Group
Relativistic QED developments for atomic and molecular bound state computations
Theory - Chemistry Research Interest Group
Learning from molecular dynamics trajectory ensembles
Theory - Chemistry Research Interest Group
Developing Hybrid Quantum Monte Carlo Algorithms for Low Quantum Overheads and Improved Noise Resilience
Theory - Chemistry Research Interest Group
Tackling Topology with TopoStats
Theory - Chemistry Research Interest Group
Quantum Theory of Imperfect Crystals
Theory - Chemistry Research Interest Group
Towards the development of neural network potentials for describing chemistry under challenging conditions
⚠️ First Year PhD Report
Theory - Chemistry Research Interest Group
Non-unitary Trotter circuits for imaginary time evolution
⚠️ First Year PhD Report
Theory - Chemistry Research Interest Group
Quantum theory of electronic friction
Theory - Chemistry Research Interest Group
Exploring and implementing molecular counterfactuals for chemical toxicology prediction
⚠️ First Year PhD Report
Theory - Chemistry Research Interest Group
Topology, Molecular Simulation, and Machine Learning as Routes to Exploring Structure, Dynamics, and Phase Behavior in Atomic and Molecular Crystals
Theory - Chemistry Research Interest Group
Spin dynamics in radical pairs
Theory - Chemistry Research Interest Group
The structure of the carbon/electrolyte interface from molecular dynamics simulations
Theory - Chemistry Research Interest Group
Unravelling adsorption interactions and establishing benchmark accuracy: The case of hydrogen adsorption on low-dimensional materials
Theory - Chemistry Research Interest Group
Energy landscapes of Zeolitic Imidazolate Frameworks (ZIFs)
⚠️ First Year PhD Report
Theory - Chemistry Research Interest Group
Found In Translation: Using Language Models To Predict C–H Borylation Regioselectivity
⚠️ First Year PhD Report
Theory - Chemistry Research Interest Group
Multiscale Simulation of DNA
⚠️ Extra Theoretical Chemistry Seminar
Theory - Chemistry Research Interest Group
Applying Matsubara Dynamics to Study Rates in Thermally Dissipative Systems
⚠️ First Year PhD Report
Theory - Chemistry Research Interest Group
DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory
⚠️ First Year PhD Report
Theory - Chemistry Research Interest Group
Recent developments with the Transcorrelated method
Theory - Chemistry Research Interest Group
Go EAST, young scientist - First principles view on chemical compound space
Please see above for contact details for this list.