Midlands Computational Chemistry Meeting 2021


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:

  • Prof. Jamshed Anwar (University of Lancaster) – modelling organic molecular assemblies, soft matter and solutions

  • Prof. Elena Besley (University of Nottingham) – development of theoretical models and modelling of materials on the nanoscale

  • Dr. Jonathan Skelton (University of Manchester) – computational materials science and condensed matter


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.


Day 1



Online meeting link opens




Session 1


Invited talk: Prof. Elena Besley

University of Nottingham

A high-throughput computational screening of porous materials for biogas purification


Maryam Nurhuda

Nottingham Trent University

Structure Exploration of Nanocluster Embedment in Functionalized Molecular Organic Framework


Dr Conor Rankine

Newcastle University

Teaching Spectroscopy to a Deep Neural Network: Instant Predictions of X-ray Absorption Spectra via Machine Learning


Dr Daniel Reta

University of Manchester

Ab initio spin dynamics of SMMs: can we predict the best candidates yet?


Dr Tom Irons

University of Nottingham

Optimising Molecular Structures In Strong Magnetic Fields


Coffee break (bring your own coffee)



Lightning talks



Poster presentations



Day 2



Online meeting link opens


Session 2


Invited talk: Prof. Jamshed Anwar

Lancaster University

Phase equilibria from molecular simulation


Dr Andrey Brukhno

Daresbury Laboratory

Interscale modelling of soft matter: a new approach to multiscale simulation with accelerated fine-detail dynamics


Dr Antoine Marion

Middle East Technical University

Identification of druggable binding sites in SARS-CoV-2’s spike protein


Rachel Hendrikse

University of Leeds

Using Dissipative Particle Dynamics for Investigating Surfactant Solutions Under Shearing


Dr Nicodemo Di Pasquale

University of Manchester

Description of Surface Properties of Organic Crystals through Molecular Dynamics Simulations


Coffee break (bring your own coffee)


Session 3


Invited talk: Dr Jonathan Skelton

University of Manchester

Thermoelectrics based on Skutterudite cage compounds: What can we learn from theory?


Dr Svenja Janke

University of Warwick

Frenkel-Holstein Hamiltonian Applied to Absorption Spectra of 2D Hybrid Organic-Inorganic Perovskites


Dr Mozhdeh Mohammadpour

University of Strathclyde Glasgow

Computational interpretation of Surface-Enhanced Raman Spectra (SERS): effects of surface chemistry and surface selection rule


Dr Adam Fouda

Argonne National Laboratory and University of Nottingham

Simulating Excited State Population Transfer in High-Intensity Attosecond X-ray Experiments


Prizes and Close


Meeting link


Please keep your microphone muted and your camera switched off, unless you are presenting, asking a question or discussing a poster.


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.


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