We thank all the participants of the meeting who have given presentations, orally or otherwise.
Special congratulations go to the two following presenters for their outstanding contributions:
The RSC Theoretical Chemistry Group Coulson Prize was awarded to:
Valerii Chuiko (McMaster University, Canada)
The RSC Theoretical Chemistry Group Poster Prize was awarded to:
Jacob Guntley (University of Bath, UK)
We thank the plenary speakers Prof Leticia González and Prof Stefan Grimme for giving their time and engaging presentations.
We are grateful for the volunteer chairs:
- Dr Isabel Creed (Imperial College London, UK)
- Dr Alister Goodfellow (University of Leeds, UK)
- Dr Jessica Jein White (CSIRO, Australia)
We also grateful for the members of the Theoretical Chemistry Group for evaluating the talks and posters.
The final, exhaustive, list of abstracts for talks and posters can be downloaded here: (https://tcgsm2025.com/RSC_TCGSM_2025_Programme_latest.pdf)
We would be grateful for any feedback/suggestions for next year's meeting. Please feel free to contact Patrick: [email protected] with your thoughts.
We hope to see you again next year!
Basile Curchod (University of Bristol)
Julia Kaczmarek (University of Manchester)
Patrick Wang (University of Oxford)
The annual RSC Theoretical Chemistry Group Graduate Student Meeting will take place online this year over two half-days.
The meeting aims to showcase work done by graduate students in theoretical and computational chemistry at any stage of their studies. We are inviting submissions for talks and posters to be presented at the meeting, with prizes for outstanding contributions.
This year we are also honoured to host Prof Leticia González (University of Vienna) and Prof Stefan Grimme (University of Bonn) as our plenary speakers.
The Theoretical Chemistry Group is a vibrant, member-driven community within the Royal Society of Chemistry. We bring together researchers and students interested in theoretical and computational chemistry, working to advance knowledge, foster collaborations, and support innovation in the field.
A programme with abstracts is being prepared and will be uploaded shortly.
Thusday, 4th Sept (All times listed below are in British Summer Time GMT+1)
13:15 - 13:30 GMT+1
Welcome remarks by Dr Tanja van Mourik, Chair of the RSC Theoretical Chemistry Group
13:30 - 14:30
Invited Plenary Talk: Excited States at Work: Understanding and Steering Molecular Motion
Professor Leticia González (University of Vienna, Austria)
14:35 - 14:55
Electronic-Vibrational Fingerprints of Photoexcited States in CoFe Prussian Blue Analogue
Edoardo Buttarazzi (Scuola Superiore Meriodionale, Italy)
15:00 - 15:20
Molecular Simulations for Sustainable Applications: Influence of Molecular Structure and Non-Ideal Interactions on Complex Fluids
Maria Incoronata Sciancalepore (University of Edinburgh, UK)
15:25 - 15:45
Spin-free Generalised Normal Ordered Coupled Cluster theory
Nicholas Lee (University of Oxford)
15:50 - 16:05 Break
16:05 - 16:15
Virtual Winter School on Computational Chemistry - Introduction
Cate Anstöter
16:15 - 16:35
Dream of Impossible Calculation
Valerii Chuiko (McMaster University, Canada)
16:40 - 17:00
Computer-aided Discovery and Design of Novel Autotaxin-LPA Signaling Axis Inhibitors to Overcome Cancer Therapeutic Resistance.
Prateek Rai (Middle Tennessee State University, USA)
17:00 onwards Poster Session
Friday, 5th Sept (All times listed below are in British Summer Time GMT+1)
09:30 - 09:50 GMT+1
ReaxFF Reactive MD Study of Lubricant Degradation on DLC in Hard Disk Drives
Himanshu Shekhar (Nagoya University, Japan)
09:55 - 10:15
Towards Conservation of the Quantum Boltzmann Distribution in Mapping Methods: A Normal Mode Approach
Lauren Cook (University College London, UK)
10:20 - 10:40
On the single-Hessian thawed Gaussian wavepacket dynamics for electronic spectroscopy
Davide Barbiero (École polytechnique fédérale de Lausanne EPFL, Switzerland)
10:45 - 11:05
Quantum-Informed Machine Learning for Predicting Fluorescence Quantum Yield
Anderson Exlonk Gil Peláez (Nicolaus Copernicus University in Toruń, Poland)
11:10 - 11:25 Break
11:25 - 11:45
Molecular Dynamics Simulations of Pseudomonas aeruginosa Biofilm Molecules and Structures
Isaac Noble (University of Leeds, UK)
11:45-12:45 Poster Session #2
12:45 - 13:45
Invited Plenary Talk:
g-xTB: DFT accuracy at tight-binding speed
Prof Stefan Grimme (University of Bonn)