Computational Modelling Group

Past Events related to CASTEP

Below are the events that have been offered though the CMG in the past.

May 2016

11th May 2:00 p.m.

From Lithium Batteries to Perovskite Solar Cells: Atomic-Scale Insights into Energy Materials

August 2013

19th August 9:00 a.m.

CASTEP Workshop August 2013 - Oxford

May 2013

10th May 4:00 p.m.

'Computational Photochemistry in Action: Charges, Crossings and Control

April 2013

26th April 4:00 p.m.

Modelling hydration in simple and complex systems with inhomogeneous fluid solvation theory

March 2013

8th March 4:00 p.m.

The End of Atomistic Simulation?

September 2012

4th September 2:00 p.m.

Into the Looking Glass and What the Quantum Chemist Found There

June 2012

1st June 4:00 p.m.

Simulations of conformational dynamics along the p53-mdm2 pathway

April 2012

27th April 2:00 p.m.

Computational challenges in wavefunction-based electronic structure theory
13th April 4:00 p.m.

First-principles vibrational spectroscopy and lattice dynamics of materials in the solid state

March 2012

23rd March 4:00 p.m.

The Effect of Charge on Boundary Layer Lubrication
16th March 2:00 p.m.

Theory and Simulation of Biomolecular Systems: Surmounting the Challenge of Bridging the Scales

November 2011

30th November 1:00 p.m.

Overcoming frustration with local elevation: enhancing the sampling in biomolecular simulations biased with experimental data
22nd November 10:00 a.m.

Modelling the Solid State: From oxygen storage capacity to transparent semiconductors

September 2011

23rd September 2:00 p.m.

New Developments in Semiempirical MO Theory for Drug and Materials Design. (MGMS Lecture Tour Seminar)
16th September 2:00 p.m.

Molecular simulations of proteins undergoing fibrillation in neurodegenerative diseases

May 2011

20th May 3:30 p.m.

What is Wrong with Density Functional Theory?
13th May 3:30 p.m.

Molecular modeling - now fun and colorful!

April 2011

8th April 3:30 p.m.

Modulation of crystal nucleation: Insights from molecular simulation

March 2011

22nd March 4:00 p.m.

Computational biochemistry: understanding biomolecular mechanisms by modelling

February 2011

16th February 5:00 p.m.

How water behaves when it’s cold and up against it (it = metals and oxides)

May 2010

25th May 3:30 p.m.

Crystal structures from nothing - dense matter from random numbers