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Midlands Computational Chemistry Meeting 2018

Midlands Computational Chemistry 2018
Conferences | Networking

2nd Annual Meeting of Computational Chemists in the Midlands

  • From: Tuesday 3 July 2018, 9 am
  • To: Tuesday 3 July 2018, 5 pm
  • Registration: 9 am
  • Location: Nottingham Trent University, Clifton Campus, NG11 8NS,
  • Cost: £15
  • Download this event to your calendar

Past event

Event details

The second annual Midlands Computational Chemistry Meeting is being held at the Clifton campus of Nottingham Trent University on 3 July 2018. Following on from last year’s meeting, this one-day meeting is an opportunity to meet other computational chemists in the region and hear about the great work our students and colleagues are doing. We’re happy to define Midlands as anywhere where you can travel to Nottingham for a day.

The format of the one day meeting will be contributed presentations (15 + 5 mins) and a poster session over lunch. Preference for oral presentations will be given to postgraduate students, postdocs and recently appointed academics.

Book your place today at our online store. The cost per delegate is £15.

Abstracts along with your preference for oral or poster presentation can be submitted to

The meeting is sponsored by the Theoretical Chemistry Group of the RSC

Poster prizes for the meeting have been generously donated by the Wiley journal,  International Journal of Quantum Chemistry.


For details of the days activities please see the programme below:

09:30 Coffee and Registration  
10:30 Introduction  
  Session 1: Experiment and Theory/Computation Chair: Professor Carole Perry
10:35 A matter of solvation and protonation: computed vs. experimental NMR chemical shifts in small biomolecules Christina Roggatz; Hull University
11:10 A combined DFT and photofragmentation study of Pd-doped mono-cationic Au cluster Heider Hussein; Birmingham University
11:30 Comparative Analysis of CD Spectra and Secondary Structures of ZnO Binding Peptides Monika Michaelis; NTU
11:50 Computing Protein Near–UV Circular Dichroism Spectra Sarah Jasim; Nottingham University
12:10 Lunch and poster viewing  
  Session 2: Molecular Dynamics Chair: Dr. Pooja Panchmatia
13:20 Analysis of Excited-State Computations: Turning Numbers into Chemical Insight Felix Plasser; Loughborough University
13:55 Association mechanisms and structural properties of silica-peptide composites: non-coincidence of infrared and Raman responses Viktor Volkov; NTU
14:15 Molecular dynamics simulation of phosphate based bioactive glasses containing fluorine Adja Toure; Loughborough University
14:35 Nuclear Dynamics Effects in Resonant Inelastic X-Ray Scattering of Small Molecules in the Gas Phase Adam Fouda; Nottingham University
14:55 Afternoon tea  
  Session 3: General Chair: Dr. Matt Addicoat
15:20 Development of CHARMM Force Field Parameters for αV Integrin Inhibitors Ellen Guest; Nottingham University
15:40 Crystal Field Extractor – A new tool for understanding the crystal field of metal complexes Jon Kragskow; Manchester University
16:00 Modelling Bubble Formation in sputter deposited CdTe Solar Cells Peter Hatton; Loughborough University
16:20 Pore-filling contamination and its effect on specific surface area of metal-organic frameworks Joseph Glover; Nottingham University
17:00 Close

Location details


Nottingham Trent University
Clifton Campus
NG11 8NS


Free parking is available on the Clifton Campus.

Travel Info:

Travelling by car?

For complete road directions from anywhere in the UK, get directions to NTU. The Clifton Campus postcode NG11 8NS.

Travelling by bus?

Please use bus service no. 1. More details and a timetable are available from the Nottingham City Transport website.

Past event

Still need help?

Dr Matthew Addicoat
+44 (0)115 848 3959