Dr Natalia Martsinovich

School of Mathematical and Physical Sciences

Senior Lecturer in Theoretical Chemistry and and Level 1 Coordinator

N Martsinovich
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+44 114 222 9562

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Dr Natalia Martsinovich
School of Mathematical and Physical Sciences (nee chemistry)
Dainton Building
13 Brook Hill
S3 7HF

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.

  • FHEA
  • MRSC
  • MInstP
Research interests

My research is focussed on studying the properties of materials and surface-adsorbate interfaces and processes taking place at these materials and interfaces. Important applications include photovoltaics and photocatalysis. We 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. Alternative solar cell technologies are rapidly developing; in particular, solar cells based on perovskite materials have achieved excellent efficiencies, although their low stability remains a challenge. We study the properties of perovskite materials, in collaboration with the group of Prof. D. Lidzey in the Department of Physics.


Photocatalysis is a process which converts the energy of the Sun into the energy of chemical reactions. It has important current and potential applications, such as photocatalytic decomposition of pollutants in water and air, splitting of water into oxygen and hydrogen to produce "clean" environmentally friendly hydrogen fuel, and CO2 reduction which has the potential to clean up CO2 from the atmosphere and convert it to useful chemicals. We study various photocatalyst materials, such as graphitic carbon nitride, TiO2 and its composites with graphene-based materials, to evaluate their light absorption and electron-hole separation properties. We also study the interaction of TiO2 with pollutants in a collaborative project with Prof. S. Patwardhan in Chemical & Biological Engineering, to design new photocatalysts for water purification.

Soil minerals/carbon interaction

Soils contain large amounts of organic carbon, which is important both for capturing CO2 from the atmosphere, for growing crops, and more broadly for maintaining the stability of soils. However, carbon is being lost from soils because of the increase in intensive agriculture; it is therefore essential to keep replenishing the carbon content in soils. We are modelling the interaction of soil minerals with organic carbon, to identify organic molecular structures that bind most strongly to minerals in soil (with Al2O3 as a model mineral). The objective is to identify naturally abundant molecules or polymers suitable for adding to soil in agriculture.

Molecular self-assembly

Molecular self-assembly is a process whereby molecules assemble into ordered patterns, thanks to specific interactions between these molecules. These ordered structures have the potential to be used as building blocks in molecular electronics. However, to use them in any practical applications, we need to be able to understand and control their structures. We model the structures and dynamics of two-dimensional assemblies of organic molecules and metal-organic complexes on surfaces, in collaboration with the experimental group of M. Lackinger in Munich.


Journal articles


Conference proceedings papers


Teaching interests

Physical Chemistry, molecular modelling, mathematics.

Teaching activities

Undergraduate and postgraduate taught modules

  • Mathematics for Chemists (Level 1)
    This course covers the basic principles of mathematics needed for a degree in Chemistry.
  • Thermodynamics, Equilibria and Electrochemistry (Level 1)
    This course introduces quantitative description of chemical and electrochemical equilibria and their energetics.
  • 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