Theory - Chemistry Research Interest Group

Colloidal Quasicrystals: How Entropy can lead to Forbidden Symmetries

Dr Laura Filion, University of Utrecht.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 20 November 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

From Darcy to the Nanoscale: How Emerging Contaminants Challenge Existing Modeling Approaches in Contaminant Hydrology

Dr Kaveh Sookhak Lari, CSIRO.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 13 November 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

Biomolecular Condensates Through a Computational Microscope

Zoom: https://cam-ac-uk.zoom.us/j/88371879047?pwd=vhtVw2UZOqP1euo1PGZsG6oZdOa84I.1

Maria Julia Maristany, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 06 November 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

When the loss is not enough: misspecification uncertainty in atomic simulations

Dr Thomas Swinburne, Centre Interdisciplinaire de Nanoscience de Marseille, CNRS.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 23 October 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

Translational Eigenstates of Noble Gas Endofullerenes

Kripa Panchagnula, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 16 October 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

Finding the Needle in the Haystack: Machine Learning for Rare Event Simulations

Professor Christoph Dellago, University of Vienna.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 22 May 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

Bridging Length Scales in Electrolyte Transport Theory via the Onsager Framework

Dr Kara Fong, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 15 May 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

Computational Models of Complex Membranes For Drug Delivery

Dr Christian Jorgensen, University of Portsmouth.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 08 May 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

Sequence-Based Determinants of Aggregation within Protein Condensates

Professor Monika Fuxreiter, University of Padova.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 01 May 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

Organic/Inorganic Hybrid Materials: Where Physics Meets Chemistry

Professor Claudia Draxl, Humboldt University of Berlin.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 24 April 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

Collective Dynamics in Non-Equilibrium Fluids

Professor Robert Jack, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 06 March 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

Correlation and Collaboration: using model results to design functionals

Professor Lucia Reining, ETSF Palaiseau.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 28 February 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

Liquid Water at Coupled Cluster Accuracy

Professor Dominik Marx, Ruhr-University Bochum.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 21 February 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

Foundation Models for Materials Chemistry

Professor Gábor Csanyi, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 14 February 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

All-atom simulations of DNA in complex 3D arrangements

Dr Agnes Noy, University of York.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 24 January 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

Artificial chemistries: From designing matter to mimicking life



Dr Zorana Zeravcic, ESPCI Paris PSL Research University.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 17 January 2024, 14:30-15:30

Theory - Chemistry Research Interest Group

Magnetism in 2D materials

Professor Biplab Sanyal, Uppsala University.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 29 November 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

Making Sense of Electrical Noise by Simulating Electrolyte Solutions

Professor Benjamin Rotenberg, Sorbonne University.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 22 November 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

Uncovering Molecular Transport Mechanisms by Counting with Colloids

Professor Alice Thorneywork, University of Oxford.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 15 November 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

Solvation Across Length Scales: A Classical Density Functional Theory

1st Year PhD Report

Anna Bui, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 08 November 2023, 15:00-15:30

Theory - Chemistry Research Interest Group

Path Integral Approaches to Spin-Phonon Coupled Systems

1st Year PhD Report

Ilija Srpak, University of Cambridge and Max Planck Institute.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 08 November 2023, 14:30-15:00

Theory - Chemistry Research Interest Group

Fifty Years Simulating Water and Electrolyte Solutions : Where Are We?

Professor Carlos Vega de las Heras, University Complutense of Madrid.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 01 November 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

From Computational Chemistry to Computational Microbiology: A Few Successes and Many Challenges

Professor Syma Khalid, University of Oxford.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 25 October 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

Relativistic QED developments for atomic and molecular bound state computations

Dr Edit Mátyus, ELTE Faculty of Science, Budapest.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 18 October 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

Learning from molecular dynamics trajectory ensembles

Professor Peter Bolhuis, University of Amsterdam.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 11 October 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

Developing Hybrid Quantum Monte Carlo Algorithms for Low Quantum Overheads and Improved Noise Resilience

Dr Maria-Andreea Filip, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 24 May 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

Tackling Topology with TopoStats

Dr Alice Pyne, University of Sheffield.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 17 May 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

Quantum Theory of Imperfect Crystals

Professor Aron Walsh, Imperial College London.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 10 May 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

Towards the development of neural network potentials for describing chemistry under challenging conditions

First Year PhD Report

Samuel Brookes, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 03 May 2023, 15:00-15:30

Theory - Chemistry Research Interest Group

Non-unitary Trotter circuits for imaginary time evolution

First Year PhD Report

Chiara Leadbeater, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 03 May 2023, 14:30-15:00

Theory - Chemistry Research Interest Group

Quantum theory of electronic friction

Professor Rocco Martinazzo, University of Milan.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 26 April 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

Crumbling Crystals

First Year PhD Report

Niamh O'Neill, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 15 March 2023, 15:00-15:30

Theory - Chemistry Research Interest Group

Exploring and implementing molecular counterfactuals for chemical toxicology prediction

First Year PhD Report

Katie Beckwith, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 15 March 2023, 14:30-15:00

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

Professor Mark Tuckerman, New York University.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 08 March 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

Spin dynamics in radical pairs

Professor David Manolopoulos, University of Oxford.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 01 March 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

The structure of the carbon/electrolyte interface from molecular dynamics simulations

Professor Paola Carbone, University of Manchester.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 22 February 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

Unravelling adsorption interactions and establishing benchmark accuracy: The case of hydrogen adsorption on low-dimensional materials

Dr Yasmine Al-Hamdani, UCL.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 15 February 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

Energy landscapes of Zeolitic Imidazolate Frameworks (ZIFs)

First Year PhD Report

Arun Kumar Rajasekaran, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 08 February 2023, 15:00-15:30

Theory - Chemistry Research Interest Group

Found In Translation: Using Language Models To Predict C–H Borylation Regioselectivity

First Year PhD Report

Ruslan Kotlyarov, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 08 February 2023, 14:30-15:00

Theory - Chemistry Research Interest Group

Multiscale Simulation of DNA

Extra Theoretical Chemistry Seminar

Dr Modesto Orozco, IRB Barcelona.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Friday 03 February 2023, 11:00-12:00

Theory - Chemistry Research Interest Group

Applying Matsubara Dynamics to Study Rates in Thermally Dissipative Systems

First Year PhD Report

William Moore, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 01 February 2023, 15:00-15:30

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

Flaviano Della Pia, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 01 February 2023, 14:30-15:00

Theory - Chemistry Research Interest Group

Recent developments with the Transcorrelated method

Professor Ali Alavi, University of Cambridge.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Wednesday 25 January 2023, 14:30-15:30

Theory - Chemistry Research Interest Group

Go EAST, young scientist - First principles view on chemical compound space

Professor Anatole von Lilienfeld, University of Toronto.

Unilever Lecture Theatre, Yusuf Hamied Department of Chemistry.

Tuesday 29 November 2022, 14:30-15:30