[Event] Inaugural Lecture by Prof. Jochen Blumberger

[external source element is broken] error message: 'NoneType' object has no attribute 'to_html' Title: From Schrodinger's Equation to the Multiscale Modelling of Materials and Proteins [external source element is broken] error message: 'NoneType' object has no attribute 'to_html' Thursday 14th January 2016, 4pm, UCL (Chadwick B05 LT) [external source element is broken] error message: 'NoneType' object has no attribute 'to_html' Dirac once famously said that "The underlying physical laws necessary for the mathematical theory of a large part of physics and the whole of chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble.

" Since then the field of Computational Molecular Sciences has come a long way. Many properties of small molecules can now be calculated at almost arbitrary accuracy, and with the advent of density functional theory realistic atom-scale simulation of materials at multiple length and time scales have become possible. In my talk I will briefly review some of the fundamental concepts underlying modern atomistic simulation methods and then focus on our own contributions in the field of molecular charge transfer. I will show how first-principles electronic structure methods can be used to compute parameters that determine the nature of charge carriers in materials and proteins and how these calculations can be married with phase space sampling techniques and Master equation formalisms to predict transport rates and currents amenable to experimental investigation. The methodology will be illustrated with applications to charge transport in important energy materials (transition metal oxides, organic semiconductors) and conductive biological nanowires.

Biography:

Jochen Blumberger's research interests focus on the development and application of quantum and classical molecular simulation methods to study redox and charge transport in organic semiconductors, biological systems and most recently also at solid/liquid interfaces. He obtained a MSc from ETH Zurich in 2001 and a PhD from Cambridge University in 2005. During his PhD thesis he worked on density functional based molecular dynamics simulation of redox reactions, under the supervision of Professor Michiel Sprik. After a 2-year post-doctoral stay with Professor Michael L. Klein at the University of Pennsylvania he returned to Cambridge in 2006 on a Royal Society University Research Fellowship. In 2009 he moved to University College London (UCL), Department of Physics and Astronomy, where he was appointed University Lecturer (2009), Reader (2013) and Professor of Chemical Physics (2015).

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