Department of Chemistry,
University College London,
T: +44 (0)20 7679 1003
UCL's computational chemists work closely with experimentalists to provide atomic or electronic level insights into a wide range of molecules, in isolation, complexes or condensed phases. This involves developing computational chemistry methodology and expanding the scale and efficiency to provide realistic simulations.
Below is a brief overview of some of the discoveries and inventions that have taken place in UCL's Computational Chemistry department in recent months as well as the on going research.
Peter Coveney leads the Centre for Computational Science, based in the Department of Chemistry. Our research focusses on many different areas, from molecular and mesoscale fluid dynamics simulations, to computational biomedicine, all based on high performance computational techniques. Our investigations span time and length-scales from the macro-, through the meso- and to the nano- and microscales. We also embrace grid computing as a means to push our research beyond the boundaries of what can be achieved using a single computational resource, often performing single simulations that span multiple grid machines, and invoke tools such as computational steering and high performance visualisation.
Nik Kaltsoyannis - Quantum chemical calculation of molecular electronic structure
We use ab initio and density functional quantum chemistry to study the electronic structure and reactivity of molecules drawn from all areas of the periodic table, with particular emphasis on the f block. We have a number of collaborations with experimental groups, most notably at the
Los Alamos National Laboratory in the USA, and the Universities of Oxford,
Edinburgh, California (Santa Barbara) and Glamorgan.
The ultimate success for a materials synthesis programme would be to first determine the structure we would like to make - with particular properties, such as shape-selective catalysis - which we would then predict how to make and then simply synthesise! As part of this effort, we are trying to both develop tools to aid with the synthesis design - through our template design efforts - and to develop an understanding of the self-assembly processes that occur during such syntheses. We employ a range of methods as appropriate - from ab initio modelling of key nucleation steps to forcefield-based Monte Carlo and de novo molecular assembly methods.
Angelos Michaelides - First principles studies of materials
Our research involves simulations of catalytic and environmental interfaces, aiming at reaching fundamental new understanding of elementary processes at such interfaces. Water is major focus of our work.
Sally Price - Predicting Organic Crystal Structures
Sally Price's group is developing the accurate modelling of intermolecular and intramolecular forces, in order to predict which crystal structures of an organic molecule are thermodynamically feasible. These are contrasted with experimental searches for polymorphs in order to understand the factors which lead to polymorphism, in a multi-disciplinary project "Control and Prediction of the Organic Solid State".
We use ab-initio and force-field approaches to gain a deeper insight into the true structure of materials, with emphasis on determining surface structure so we can better understand processes at interfaces (such as reaction chemistry, catalysis or separation). Part of our work is in direct collaboration with experimental groups and industry to understand how nanoporous materials (zeolites, metal-organic frameworks, aluminophosphates) grow and dissolve at the nanoscale and the chemical driving forces that dictate which phase crystallises from the mother liquor and with what morphology. Another focus is on water ice and hydrate chemistry where the goal is to develop accurate models of icy materials to help predict their role in atmospheric chemistry and astrochemical reactions.
Antonio Tilocca - Modeling oxide materials and their surface chemistry
The research activity focuses on structural, dynamical and electronic properties of oxide materials and of their interfaces, relevant to their application in areas of technological interest, such as biomedicine and photocatalysis. Bioactive glasses, water on TiO2 anatase surfaces and "Maya Blue" hybrid materials are the targets of current investigations, which involve both classical (forcefield-based) and ab-initio (Car-Parrinello / DFT) simulations.