We are pleased to announce the fourth Midlands Computational Chemistry Meeting, which will be held online over two half-days on the 6th and 7th of January 2021.
Following on from the previous meetings, this event is an opportunity to meet other computational chemists, both in the Midlands region and further afield, and to hear about the great work our colleagues and students are doing.
The format of the meeting will be invited and contributed presentations, and lightning poster presentations followed by posters in individual online rooms.
Preference for contributed oral presentations will be given to postgraduate students, postdocs and recently appointed academics. There will be prizes for the best talk and the best poster, thanks to the generous support of the Royal Society of Chemistry Faraday Division.
We have three invited speakers showcasing a variety of Computational Chemistry research:
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Prof. Jamshed Anwar (University of Lancaster) – modelling organic molecular assemblies, soft matter and solutions
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Prof. Elena Besley (University of Nottingham) – development of theoretical models and modelling of materials on the nanoscale
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Dr. Jonathan Skelton (University of Manchester) – computational materials science and condensed matter
Registration
To register, please fill the form. Registration is free.
Abstract submission will close on Monday the 30th November 2020. Acceptance of oral or poster presentations will be confirmed in the middle of December. Registration for attendees without abstracts will close on Friday the 18th December 2020.
Programme
Day 1
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9:10 |
Online meeting link opens |
|
9:25-9:30 |
Welcome |
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9:30-11:20 |
Session 1 |
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9:30-10:00 |
Invited talk: Prof. Elena Besley University of Nottingham A high-throughput computational screening of porous materials for biogas purification |
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10:00-10:20 |
Maryam Nurhuda Nottingham Trent University Structure Exploration of Nanocluster Embedment in Functionalized Molecular Organic Framework |
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10:20-10:40 |
Dr Conor Rankine Newcastle University |
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10:40-11:00 |
Dr Daniel Reta University of Manchester Ab initio spin dynamics of SMMs: can we predict the best candidates yet? |
|
11:00-11:20 |
Dr Tom Irons University of Nottingham |
|
11:20-11:40 |
Coffee break (bring your own coffee)
|
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11:40-13:00 |
|
|
12:00-13:00 |
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Day 2
|
9:10 |
Online meeting link opens |
|
9:20-11:10 |
Session 2 |
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9:20-9:50 |
Invited talk: Prof. Jamshed Anwar Lancaster University Phase equilibria from molecular simulation |
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9:50-10:10 |
Dr Andrey Brukhno Daresbury Laboratory |
|
10:10-10:30 |
Dr Antoine Marion Middle East Technical University Identification of druggable binding sites in SARS-CoV-2’s spike protein |
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10:30-10:50 |
Rachel Hendrikse University of Leeds Using Dissipative Particle Dynamics for Investigating Surfactant Solutions Under Shearing |
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10:50-11:10 |
Dr Nicodemo Di Pasquale University of Manchester Description of Surface Properties of Organic Crystals through Molecular Dynamics Simulations |
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11:10-11:30 |
Coffee break (bring your own coffee) |
|
11:30-13:00 |
Session 3 |
|
11:30-12:00 |
Invited talk: Dr Jonathan Skelton University of Manchester Thermoelectrics based on Skutterudite cage compounds: What can we learn from theory? |
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12:00-12:20 |
Dr Svenja Janke University of Warwick |
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12:20-12:40 |
Dr Mozhdeh Mohammadpour University of Strathclyde Glasgow |
|
12:40-13:00 |
Dr Adam Fouda Argonne National Laboratory and University of Nottingham Simulating Excited State Population Transfer in High-Intensity Attosecond X-ray Experiments |
|
13:00-13:10 |
Prizes and Close |
Meeting link
https://eu.bbcollab.com/guest/eaa9c0d1ac8243c592885981cb300c7b
Please keep your microphone muted and your camera switched off, unless you are presenting, asking a question or discussing a poster.
Organisers
Natalia Martsinovich (University of Sheffield) and Matt Watkins (University of Lincoln).
Contact: n.martsinovich@sheffield.ac.uk, MWatkins@lincoln.ac.uk
The meeting is supported by the Royal Society of Chemistry Faraday Division, the Institute of Physics Computational Physics Group and CCP5.
