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Programme

Wednesday 23rd March

12:00     Registration and lunch

13:00     Welcome to RAMM2016 (Dr. Rachel Crespo-Otero, Queen Mary University of London)

Session 1 – Chair: Dr. Benjamin Morgan

13:05     Plenary: Prof. Ali Alavi (Max Planck institute for solid state research)

              Quantum chemical calculations for large strongly-correlated electronic systems

13:50     Dr. James Kermode (University of Warwick)

              Multiscale modelling of materials chemomechanics: from stress corrosion cracking to catastrophic brittle fracture

14:15     Dr. Andrew Logsdail (University College of London)  

              Elucidating the properties of catalytic materials using QM/MM computational chemistry methods

14:40     Dr. Kenny Jolley (Loughborough University)

              Radiation tolerance of iron phosphate: A Study of amorphous and crystalline structures

 

15:05   COFFEE BREAK

Session 2 – Chair: Dr. Devis di Tommaso

15:40     Plenary: Prof. Jochen Blumberger (University College London)

     A fast non-adiabatic molecular dynamics method for the simulation of charge transport in organic materials

16:25     Invited: Dr. Sergio Lopez-Lopez (Software for Chemistry & Materials)

     Materials Modelling with ADF: New Features and Collaborations

16:55     Dr. Daniel Cole (University of Cambridge)

              Biomolecular force field parameterisation via atoms-in-molecule electron density partitioning

17:20     Invited: Dr. Tony Chapman (EPSRC)      

              Where are the funding opportunities?

 

17:50     Poster session and drinks reception

19:45     Dinner at Verdi’s restaurant

 

 

Thursday 24th March

Session 3 – Chair: Dr. Rachel Crespo-Otero

09:00      Plenary: Prof. Alessandro Troisi (Warwick University)

              Modelling organic electronic: some lessons on organic electronics and some on modelling

09:45      Dr. Xiaocheng Shang (University of Edinburgh)

              On the numerical treatment of dissipative particle dynamics and related Systems: An adaptive formulation

10:05     Dr. Andela Saric (University College London)

              Physical determinants of amyloid aggregation: traversing scales using computer simulations

10:30     Dr. Ricardo Grau-Crespo (University of Reading)

               Ensemble approaches to the computer simulation of site-disordered solids

 

10:55   COFFEE BREAK

Session 4 – Chair: Dr. Kim Jelfs

11:25     Dr. Andrea Floris (University of Lincoln)

Synthesis of self-assembled molecular nanostructures on metallic and insulating substrates

11:50     Dr. Reynier Suardiaz (King’s College London)

              Identification of an arginine finger for the pyrophosphatase dUTPases

12:15     Dr. Alberto Roldan (University of Cardiff)

              CO2 reduction mechanism on bio-inspired iron sulphide

12:40     Dr. Gareth Conduit (University of Cambridge)

              Materials discovery with artificial intelligence

13:15   Lunch and departure