School of Chemistry

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Dmitry Shalashilin

Professor of Computational Chemistry

"My research interests are focused on computational methods of quantum and classical mechanics and their applications. The goal is to develop more efficient numerical methods for simulations in chemistry. "
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Computational Chemistry and Chemical Physics

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At its most fundamental, chemistry is the ‘art’ of transforming one molecule into another. Our group in Leeds builds on the foundations laid by physicists and chemists in the 20th century, by striving to understand and control atomic and molecular motion in chemical reactivity.

Modern experimental probes, such as velocity map imaging and femtosecond spectroscopy, have been developed that allow exquisitely detailed probing of chemical reactions involving a small number of atoms with quantum state resolution and temporal resolution on the natural timescale of bond breaking. Novel computational and analytical methods for quantum dynamics are an important part of the group’s work, complementing and often driving the experimental programme.

Our long term research goals are to apply this knowledge to the study of much more complicated reactions and processes; building links with biology and quantum physics, as well as atmospheric and astrophysical chemistry.

Our work divides into two major areas:

Computational Chemistry

Research in this area focuses on:

  • Multidimensional quantum mechanics of reactive systems
  • Rigorous quantification of dynamical reaction mechanisms and stereochemistry on a variety of scales
  • Kinetic modelling of solution phase and biochemical phenomena
  • Accelerated classical molecular dynamics
  • Ultrafast electronic and nuclear dynamics in large molecular complexes after photoexcitation

Applications of this work include protein folding and biophotochemistry, modelling of solution phase and gas phase chemistry ultrafast spectroscopic measurements.

Experimental Chemical Physics

Research in this area includes:

  • Femtosecond pump-probe spectroscopy an stimulated Raman spectroscopy
  • Ultrafast gas-phase photoelectron spectroscopy and imaging
  • Coherent control of chemical reactions by optical pulse shaping
  • Quorum sensing and synchronization between chemical oscillators


Recent applications have been to energy transfer in CuInS2 quantum dot nanoparticles, the links between gas and solution phase photodissociation dynamics in simple heteroaromatic molecules and the atmospheric implications of novel channels in methyl nitrite photodissociation. We are also interested in understanding the chemical basis of biological self-organisation and the design of bio-inspired devices or materials.

Research Opportunities

We offer a wide range of experimental and theoretical PhD projects. Studying for a research degree in Chemical Physics offers the opportunity to learn and develop unique and highly sought skills such as instrument building and programming, lasers, optics, vacuum and electronics. The Computational Chemistry opportunities offer the chance for students to be involved at the cutting edge of quantum simulation of large molecular systems, gaining experience in algorithm development and optimisation as well as fundamental molecular quantum mechanics. See the project opportunities page, as well as links from individual staff research pages for examples. 

The group has excellent research facilities that include:

  • Femtosecond, picosecond and nanosecond laser sources, from the IR to the deep UV.
  • Molecular beam instruments and velocity map imaging spectrometers
  • Amplitude and phase shapers for coherent control experiments
  • Dedicated computational resources and access to large multiprocessor facilities

Our research overlaps strongly with the Atmospheric and Planetary Chemistry group within the department and with the Quantum Information and Molecular and Nanoscale groups in Physics. We also have a number of long standing international collaborations with researchers in Europe and the USA.
 
Our engagement with industry is well developed, if specialised, through EU collaborations involving SMEs across Europe engaged in developing detector and laser technologies.

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