Molecular Bonding and Spectroscopy
Molecules – the fundamental building blocks of materials and living organisms (including humans) are invisibly tiny, with more than 250,000 H2O molecules required to span the diameter of a single strand of hair.
Our research makes molecules tangible by building bridges to the molecular world that reveal molecular structure and function, explaining why molecules interact with each other, with surfaces, or with radiation, and making clear how they react in chemical reactions.
We invent a variety of experimental and theoretical methods, and develop instrumentation that allows the study of molecules in gasses, solids or liquids, adsorbed on surfaces, or entrapped in pores. This fundamental knowledge is vitally important for solving challenges across a broad range of chemistry topics, including the discovery of materials, sustainable catalysis, and new functional devices.
“What would happen if we could arrange atoms one by one the way we want them?” wondered Richard Feynman as early as 1959. Instead of tiny tools dreamt by Feynman, chemists probe and manipulate molecules with lasers, X-rays, or beams of fast particles.
In this way, spectra, diffractograms, or images unveil molecular composition, structure, and dynamic behaviour. Similarly, light, heat, electric current, X-rays, or electron beams applied to molecules trigger chemical reactions by exciting vibrations or rotations, ionising them or even breaking interatomic bonds directly.
This allows us to study molecules ‘in action’ and, combined with theoretical modelling, our powerful approach sheds light on the private lives of molecules in chemical reactions.
Our core research, aimed at the fundamental understanding of molecular structure, function, and reactivity, is heavily reliant on our innovations in analytical chemistry, utilising different types of spectroscopy and microscopy, all underpinned by a deep specialism in quantum chemistry, density functional theory, and statistical thermodynamics methods, along with our rich expertise in the preparation of several specialist materials, including ionic liquids, coordination compounds, molecular monolayers, graphene, nanotubes, and nanoparticles.
Our Research Theme centres on the unravelling of the most fundamental mysteries of chemistry.
Reactions Caught on Camera
We have recently succeeded in ‘filming’ inter-molecular chemical reactions using the electron beam of a transmission electron microscope (TEM) as a stop-frame imaging tool.
The electron beam simultaneously stimulates specific chemical reactions of molecules entrapped in carbon nano test tubes (the World’s tiniest test tubes according to the Guinness Book of World Records), and films their chemical reactions at the single-molecule level in real time.
As a result, we have discovered a new class of chemical reactions, observing the fate of individual molecules as reactions take place - from the reactants and all the way through to the resulting products.
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Theory Papers Scoop Editors Choice Awards
Several theory papers have recently been highlighted by Editors Choice awards.
Two papers from Nottingham were featured in the Journal of Chemical Physics editors choice selection for 2017.
A recent collaborative work between the Besley and George groups on the calculation of core-electron binding energies was selected as an Editors choice in Chemical Physics Letters.
Simulation of Ultra-Fast Dynamics Effects in Resonant Inelastic X-ray Scattering of Gas-Phase Water
Fouda A. E. A.; Purnell G. I.; Besley N. A.
J. Chem. Theory Comput., 2018, 14(5), 2586–2595
Vibrations of the p-chlorofluorobenzene cation
Kemp D. J.; Whaley L. E.; Tuttle W. D.; Gardner A. M.; Speake B. T.; Wright T. G.
Phys. Chem. Chem. Phys. 2018, 20, 12503-12516
Probing the origins of vibrational mode specificity in intramolecular dynamics through picosecond time-resolved photoelectron imaging studies
Davies J.A.; Whalley L. E.; Reid K. L.
Phys. Chem. Chem. Phys. 2017, 19, 5051-5062
Growth of carbon nanotubes inside boron nitride nanotubes by coalescence of fullerenes: Towards the world's smallest coaxial cable
Walker K. E.; Rance G. A.; Pekker Á.; Tóháti H. M.; Fay M. W.; Lodge R. W.; Stoppiello C. T.; Kamarás K.; Khlobystov A. N.
Small Methods, 2017, 1(9),1700184
Efficient Calculation of Molecular Integrals over London Atomic Orbitals
Irons T. J. P.; Zemen J.; Teale A. M.
J. Chem. Theory Comput. 2017, 13, 2598
Interpolation of intermolecular potentials using Gaussian processes
Uteva E.; Graham R. S.; Wilkinson R. D.; Wheatley R. J.
J. Chem. Phys. 2017, 147, 161706
Electroanalysis of Neutral Precursors in Protic Ionic Liquids and Synthesis of High-Ionicity Ionic Liquids
Goodwin S. E.; Smith D. E.; Gibson J. S.; Jones R. G.; Walsh D. A.
Langmuir 2017, 33(34), 8436-8446
Connections between variation principles at the interface of wave-function and density-functional theories
Irons T. J. P.; Furness J. W.; Ryley M. S.; Zemen J.; Helgaker T.; Teale A. M.;
J. Chem. Phys. 2017, 147, 134107
We offer a wide range of research projects studying the structure, function and reactivity of different molecules by advanced methods of spectroscopy, microscopy, electrochemistry and photochemistry, as well as by theoretical modelling of molecular electronic structure and intermolecular interactions.
Depending on the research group, your project may involve a combination of analytical method development, synthesis of specific molecules or nanomaterials, and theoretical modelling.
How to apply