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