Computational Modelling Group

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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