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Our research focuses on the theoretical/computational study of chemical reactions. The systems studied vary from small fundamental gas-phase reactions via gas-surface reactions to reactions involving flexible molecules. The results of these calculations are used together with the results of sophisticated experiments to obtain insight into the fundamentals of the reactions involved and to get a fundamental understanding of reaction dynamics. Below are given some projects to illustrate the work.
Vibrational control in transition metal complexes
Controlling the outcome of chemical reactions is arguably one of the holy grails of chemical physics. Recent experiments in the Weinstein group show that it is possible to direct a photophysical process using infrared light, taking a step towards achieving this goal. We are investigating the origins of this effect with a view of predicting the ability to control the outcome of experiments, done in the Weinstein group. Our focus lies on the development of potential energy surfaces for the systems under consideration which are then used in MCTDH calculations to simulate the dynamics of the processes.
Gas-surface scattering
We are currently working on the formation of H2 and other small molecules on graphite. H2 is the most abundant molecule in interstellar space and it plays an important role in the formation of stars and in interstellar chemistry through reactions with ions and radicals. Moreover, the energetics of the reaction directly influences the thermal balance of the interstellar medium. We are currently extending these methods to the formation of Complex Organic Molecules in the ISM in collaboration with Prof. Wendy Brown of Sussex University.
Gas-phase reactions
We have done extensive work on the H + O2 combustion reaction in the past, in particular focusing on the role the total angular momentum in this reaction. This lead to the first-ever rigorous theoretical cross sections, which compared well with experimental data from the Wolfrum group at the University of Heidelberg.
We are also currently applying the methods developed to the photo-dissociation of molecules inside van der Waals complexes, such as Ar-H2S and Ar-H2O, where angular momentum effects allow the van der Waals molecule to survive when one of its constituent molecules, such as H2S, is dissociated. We also have plans to apply the developed methods to the calculation of rates for reactions between radicals at low temperatures, which is important for our understanding of the interstellar medium and our understanding of extraterrestial planets and moons.
Reactions and Structure of conformationally flexible molecules
As molecules become larger, they generally become more flexible. As a consequence the potential energy surface becomes more complicated with many local minima, which may or may not be accessible at thermal energies. Each of these minima will be a distinct structure with e.g. a distinct IR spectrum. We are currently working on methods to allow us to generate many minima, which can then be screened for further investigation.
This work ties into a number of collaborations we have, such as with Dr. Mathias Schäffer of the University of Cologne, who studies conformationally flexible molecules in the gas-phase using IRMPD spectroscopy as well as internal collaborations on the structure, reactivity, and properties of organic and organometallic compounds. This work is currently investigating hydrogen tunnelling at elevated temperatures in the gas phase.
Algorithm development for Quantum Dynamics Calculations
Quantum Dynamics calculations are significantly harder than standard electronic structure calculations due e.g. the exponential scaling with respect to the basis set size. We are working on methods that will allow us to solve the time-dependent Schrödinger equation more quickly. In particular, we develop efficient parallel methods to make calculations tractable.
Research Interests
Papers共 149 篇Author StatisticsCo-AuthorSimilar Experts
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FUEL (2024): 130101-130101
CHEMISTRY-A EUROPEAN JOURNALno. 21 (2024): e202400116-e202400116
ORGANIC & BIOMOLECULAR CHEMISTRYno. 8 (2024): 1602-1607
JOURNAL OF THE AMERICAN CHEMICAL SOCIETYno. 22 (2023): 12124-12135
Chemical scienceno. 41 (2023): 11417-11428
Chemical Scienceno. 7 (2023): 1752-1761
Harry Robson,Emma Spooner,David Bossanyi, Oleksandra Korychenska,Shuangqing Wang,Heather Carson,Kirsty McGhee,David G. Lidzey,Anthony J. H. M. Meijer,Jenny Clark,Ahmed Iraqi
SSRN Electronic Journal (2022)
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Author Statistics
#Papers: 141
#Citation: 3690
H-Index: 33
G-Index: 54
Sociability: 6
Diversity: 3
Activity: 28
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