Midlands Computational Chemistry Meeting

Wednesday, 26th July 2017

The Midlands Computational Chemistry Meeting is the first in what is hoped to be an annual informal meeting of researchers interested in computational / theoretical chemistry or molecular simulation. We are happy to class "Midlands" as anywhere where you could get to Sheffield for a day meeting.


  • To promote Computational Chemistry by giving young researchers the chance to present their work in a friendly environment,
  • Networking opportunity for more established reseachers/academics
  • Discovering more about the excellent theoretical/computational work being carried out in the region


Time Speaker Affiliation Title
09:30 COFFEE
10:30 Introduction/Welcome
Chair: Dr Anthony Meijer
10:35 David Benoit Hull Predicting accurate vibrational spectra for adsorbed molecules
11:10 Kieran O'Brien Manchester The use of QTAIM in predicting relative bond energies for a series of thorium and uranium complexes
11:30 Joe Clarke Sheffield Antikekulenes: An exact ring-current calculation
11:50 Marcus Giansiracusa Manchester Measurement of magnetic exchange in asymmetric lanthanide dimers
Chair: Dr Andrew Teale
13:20 Matthew Addicoat Nottingham Trent Computational Tools for “Lucky Dip” Chemistry
13:55 Nathan Palmer Birmingham Atomistic Simulations of PuO2 Ageing and Fuel Residues
14:15 Daniel Reta Manchester Ab initio spin dynamics for modelling magnetic relaxation
14:35 Maximilian Saller Warwick Adaptive basis set sampling for quantum dynamics
Chair: Dr Grant Hill
15:20 Alex Hamilton Sheffield Hallam A Novel Mechanism for Co(III) Catalysed Remote C-H functionalization
15:40 Theo Keane Sheffield Understanding Controllable Electron Transfer In Transition Metal Complexes
16:00 Michele Vonci Manchester Beyond Bleaney’s theory: rationalisation of pseudo contact shifts and their solvent dependence in a series of C3-symmetric lanthanide complexes
16:20 Gareth Richings Warwick Grid-Based Non-Adiabatic Quantum Dynamics Using Potential Energy Surfaces Constructed On-The-Fly
16:40 Peter Gillespie Sheffield Computational studies of the TiO2/graphene oxide photocatalytic interface

Venue & Times

Registration, lunch, refreshments and posters will take place in the Department of Chemistry at the University of Sheffield. Talks will be in Lecture Theatre 4 of the nearby Arts Tower. The meeting will run between 10:30 and 17:00 with coffee/registration from 9:30.

Maps and travel


  • Most time slots for talks will be 20 mins, which is divided into 15 mins for the presentation and 5 mins for questions. A small number of slightly longer talks for academics will be available
  • When deciding upon the programme, we will give preference to postgraduate students, postdocs and research fellows. Talks from more established academics will also be considered
  • If you wish to give a talk, please email Grant Hill with a proposed title


There will also be a poster session (with prizes):

  • Maximum poster size is A0
  • Due to the poster boards available, please ensure all posters are in portrait orientation
  • Please inform us (by email) if you'd like to present a poster - titles aren't necessary, but we need to know how many poster boards are required

Accomodation & Catering

The registration fee includes lunch and refreshments. Overnight accommodation is available at a number of hotels and guest houses within 15 minutes walk of the meeting. We will be happy to provide a list of appropriate places with approximate prices, but participants who need overnight accommodation either before or after the meeting are asked to make their own arrangements in good time.


Participants arriving by train at Sheffield Midland Station should catch the tram from the rear of the station. Trams heading for Malin Bridge (blue route) run via the University approximately every 10 minutes. For the return journey take the tram travelling to Halfway (blue route).

Parking in the University area can be difficult, so if you are planning to travel by car, we recommend that you use the Park & Ride facilities. The University has further details on Park & Ride. We regret that no permits can be issued for University car parks.


  • There is no formal registration cost, although a charge of £10 per person will be made to cover the cost of lunch and refreshments
  • The ability to register online will be added soon. In the meantime, and if you have any problems, please contact Grant Hill to let us know how many people will be attending from your group


We thank the Theoretical Chemistry Group of the Royal Society of Chemistry for sponsoring the meeting, and the International Journal of Quantum Chemistry / Journal of Computational Chemistry for providing poster prizes.

RSC Theoretical Chemistry Group

J Comp Chem and Int J Quantum Chem