Dr Natalia Martsinovich

Natalia Martsinovich

Lecturer in Theoretical Chemistry
Department of Chemistry
The University of Sheffield
Brook Hill
Sheffield S3 7HF
United Kingdom

Telephone: +44 (0) 114 222 9562
Email: n.martsinovich@sheffield.ac.uk


Biographical Sketch

Dr Natalia Martsinovich obtained her first degree in Chemistry from the Belarusian State University in 2000. She then obtained a PhD in Theoretical Chemistry from the University of Sussex in 2005, where she also worked as a temporary Lecturer in Physical Chemistry in 2003-04. She was a postdoctoral researcher in the Department of Physics at King’s College London (2004-08), and in the Department of Chemistry at the University of Warwick (2008-13). In 2013 she was appointed Lecturer at the University of Sheffield.

Professional Qualifications & Memberships

  • FHEA
  • MRSC
  • MInstP

Research Keywords

Density-functional theory, surfaces, adsorption, electron transfer, photocatalysis, solar energy

Teaching Interests

Physical Chemistry, Molecular modelling, mathematics


My research is focussed on studying the properties of surface-adsorbate interfaces and processes taking place at these interfaces. Important applications include photovoltaics and photocatalysis. I use a range of theoretical methods, mainly density-functional theory, and also charge transfer theory and molecular mechanics.


Photovoltaics uses solar cells to convert solar energy into electricity. Several types of solar cells have been developed; the current market leaders – silicon solar cells – are efficient but expensive. Solar cells based on organic molecules, such as dye-sensitised solar cells (DSSC) are cheap and are currently a subject of active research. The efficiencies of these solar cells are controlled by light absorption properties and rates of charge transfer within the solar cell. In my recent project in Warwick, I developed a model for calculating the rates of charge transfer between semiconductors and adsorbed dyes, to identify semiconductor-dye interfaces which lead to efficient DSSC.


Photocatalysis is a process which converts the energy of the Sun into the energy of chemicals. One of the most important photocatalytic processes is the splitting of water into molecular oxygen and hydrogen. This process is particularly interesting because hydrogen is a promising fuel and an environmentally friendly "clean" alternative to petrol. I will study semiconductor metal oxides (TiO2, WO3, Fe2O3 etc.) and their interfaces with water and organic molecules to obtain the rates of charge transfer in photocatalytic oxidation and reduction reactions.

Molecular self-assembly

Another area of interest is molecular self-assembly – the process whereby molecules assembly into ordered patterns, thanks to specific interactions between these molecules. These ordered structures have the potential to be used as circuits in molecular electronics. I have modelled the structures and dynamics of two-dimensional assemblies of organic molecules (e.g. carboxylic acids) on graphite, in collaboration with the experimental group of M. Lackinger in Munich.


Undergraduate and postgraduate taught modules

  • Introductory Mathematics 2 (Level 1)
    This course covers the basic principles of mathematics needed for a degree in Chemistry.
  • Molecular Modelling (Level 3)
    This course introduces the concepts of molecular mechanics and molecular dynamics calculations and their application to large molecular systems, such as organic and biomolecules and liquids

Support Teaching:

  • Tutorials: Level 2 Physical Chemistry
  • Level 3 Literature Review

Laboratory Teaching:

  • Level 3 Physical Laboratories
  • Level 3 Research Project
  • Level 4 Research Project


Journal articles


Conference proceedings papers