Chemistry

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Midlands Computational Chemistry Meeting 2019

Monday 15 April, Loughborough University

Organisers: Felix Plasser, Pooja Goddard, Kenny Jolley

The third annual Midlands Computational Chemistry Meeting is being held at Loughborough University on 15 April 2019. Following on from last year’s meeting, this one-day event is an opportunity to meet other computational chemists in the region and hear about the great work our students and colleagues are doing. Furthermore, we have invited three speakers from across the UK and beyond.

Invited speakers

  1. Prof. Jérôme Cornil, Université de Mons, Belgium
  2. Prof. David Scanlon, University College London, UK
  3. Dr Basile Curchod, Durham University, UK


The format of the one-day meeting will be invited and contributed presentations, and a poster session over lunch. Preference for oral presentations will be given to postgraduate students, postdocs and recently appointed academics.

There is no cost associated to this meeting thanks to generous sponsorship by the Centre for the Science of Materials at Loughborough University, and the UK Collaborative Computational Projects CCP9 and CCP5. For registration and abstract submission click the Registration button below. Abstract submission for contributed talks closes on 10th March 2019. Registration closes on 31st March 2019.

Venue

West Park Teaching Hub (WPT001) 

Travel information

By car: Enter Loughborough University at one of the two main entrances. You can obtain a parking permit by simply explaining that you are going to a conference at West Park Teaching Hub.

Public transportation: From Loughborough station take the "sprint" bus to STEM Lab (direction Holywell Park).

Accommodation: The recommended accommodation is Burleigh Court, located 10 minutes away from the conference site.

Conference programme 

9:00-10:00Registration and Coffee  
10:00-12:00Session 1Chair: Roger Smith 
10:00 Introduction  Felix Plasser  
10:05 Modelling Interfacial Electronic Processes in Organic-Based Optoelectronic Devices Jérôme Cornil  Université de Mons
10:45 Ab-initio simulation of hot-electron induced chemistry at metal surfaces Reinhard Maurer University of Warwick
11:10 Modelling Electrostatic Cohesion of Pharmaceutical Powders Joshua Baptiste University of Nottingham
11:35  Ab-Initio Simulation of Fission Product Diffusion in Graphene & Graphite James McHugh Loughborough University
12:00-13:30Lunch and Poster Session  
13:30-15:00Session 2Chair: Matt Addicoat 
13:30 Designer Dopants for Improved Transparent Conducting Oxide Performance David Scanlon University College London
14:10 Electronic Structure of Photocatalytic Interfaces of TiO2 with Graphene and Reduced Graphene Oxide Natalia Martsinovich University of Sheffield
14:35 Moving and Vibrating: Study of the Magnetic, Electronic and Vibrational Properties of Ni19 Laia Delgado Callicó King's College London
15:00-15:30Coffee break  
15:30-17:15Session 3Chair: Felix Plasser 
15:30 In Silico Photochemistry using Ab Initio Nonadiabatic Molecular Dynamics Basile Curchod Durham University
16:10 Interacting Quantum Atoms (IQA) and the Relative Energy Gradient (REG) method Paul Popelier University of Manchester
16:40 Photoionisation phenomena in DNA/RNA pyrimidine nucleobases Javier Segarra Martí Imperial College London
17:05 Closing Felix Plasser