Dr Natalia Martsinovich
Department of Chemistry
Senior Lecturer in Theoretical Chemistry and Departmental Director of ED&I
+44 114 222 9562
Full contact details
Department of Chemistry
13 Brook Hill
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.
- 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 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.
- Interaction of organic pollutants with TiO2: a density functional theory study of carboxylic acids on the anatase (101) surface. Molecular Physics.
- Biomedical applications: general discussion. Faraday discussions, 227, 245-258.
- 2D materials production and generation of functional inks: general discussion. Faraday discussions, 227, 141-162.
- 3-Dimensional graphene-like structures and applications: general discussion.. Faraday Discuss.
- Computational design of graphitic carbon nitride photocatalysts for water splitting. Faraday Discussions, 227, 341-358. View this article in WRRO
- Quantifying the ultraslow desorption kinetics of 2,6-naphthalenedicarboxylic acid monolayers at liquid–solid interfaces. The Journal of Physical Chemistry Letters, 11(17), 7320-7326. View this article in WRRO
- Origin of solvent-induced polymorphism in self-assembly of trimesic acid monolayers at solid-liquid interfaces. Chemistry of Materials. View this article in WRRO
- Origin of Charge Trapping in TiO2/Reduced Graphene Oxide Photocatalytic Composites: Insights from Theory.. ACS Appl Mater Interfaces, 11(35), 31909-31922. View this article in WRRO
- Low-dimensional emissive states in non-stoichiometric methylammonium lead halide perovskites. Journal of Materials Chemistry A, 7(18), 11104-11116. View this article in WRRO
- Competitive Metal Coordination of Hexaaminotriphenylene on Cu(111) by Intrinsic Copper Versus Extrinsic Nickel Adatoms. Chemistry – A European Journal, 25(8), 1975-1983. View this article in WRRO
- Quantifying the “Subtle Interplay” between Intermolecular and Molecule–Substrate Interactions in Molecular Assembly on Surfaces. Journal of Physical Chemistry C, 122(31), 17954-17962. View this article in WRRO
- Remote functionalization in surface-assisted dehalogenation by conformational mechanics: organometallic self-assembly of 3,3 ',5,5 '-tetrabromo-2,2 ',4,4 ',6,6 '-hexafluorobiphenyl on Ag(111). NANOSCALE, 10(25), 12035-12044. View this article in WRRO
- Linker-controlled polymeric photocatalyst for highly efficient hydrogen evolution from water. Energy and Environmental Science, 10(7), 1643-1651. View this article in WRRO
- What can be inferred from moiré patterns? A case study of trimesic acid monolayers on graphite. Faraday Discussions, 204, 331-348. View this article in WRRO
- Molecular Self-Assembly of Substituted Terephthalic Acids at the Liquid/Solid Interface: Investigating the Effect of Solvent. Faraday Discussions, 204, 191-213. View this article in WRRO
- π-Conjugated Indole Dyads with Strong Blue Emission Made Possible by Stille Cross-Coupling and Double Fischer Indole Cyclisation. ChemistrySelect, 2(8), 2433-2438. View this article in WRRO
- Electronic Structure and Charge Transfer in the TiO2 Rutile (110)/Graphene Composite Using Hybrid DFT Calculations. Journal of Physical Chemistry C, 121(8), 4158-4171. View this article in WRRO
- From Au-Thiolate Chains to Thioether Sierpiński Triangles: The Versatile Surface Chemistry of 1,3,5-Tris(4-Mercaptophenyl)Benzene on Au(111). ACS Nano, 10(12), 10901-10911. View this article in WRRO
- Theory of materials for solar energy conversion. Journal of Physics: Condensed Matter, 28(7), 070301-070301. View this article in WRRO
- Continuum and atomistic description of excess electrons in TiO2. Journal of Physics: Condensed Matter, 28(7), 074004-074004. View this article in WRRO
- Nanopatterning of a Covalent Organic Framework Host-Guest System. Chemical Communications (London), 52, 68-71. View this article in WRRO
- Adsorption Studies of p-Aminobenzoic Acid on the Anatase TiO2(101) Surface. Langmuir, 30(41), 12306-12314. View this article in WRRO
- Thermodynamics of halogen bonded monolayer self-assembly at the liquid-solid interface. CHEMICAL COMMUNICATIONS, 50(88), 13465-13468. View this article in WRRO
- Thermodynamics of 4,4 '-stilbenedicarboxylic acid monolayer self-assembly at the nonanoic acid-graphite interface. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16(26), 13239-13247. View this article in WRRO
- Nanoscale Electrical Investigation of Layer-by-Layer Grown Molecular Wires. Advanced Materials, 26(11), 1688-1693.
- Molecular Wires: Nanoscale Electrical Investigation of Layer-by-Layer Grown Molecular Wires (Adv. Mater. 11/2014). Advanced Materials, 26(11), 1792-1792.
- Born-haber cycle for monolayer self-assembly at the liquid-solid interface: Assessing the enthalpic driving force. Journal of the American Chemical Society, 135(39), 14854-14862.
- Using Orbital Symmetry to Minimize Charge Recombination in Dye-Sensitized Solar Cells. Angewandte Chemie, 125(3), 1007-1009.
- Using orbital symmetry to minimize charge recombination in dye-sensitized solar cells. Angewandte Chemie - International Edition, 52(3), 973-975.
- Charge injection rates in hybrid nanosilicon-polythiophene bulk heterojunction solar cells. Journal of Physical Chemistry C, 117(1), 110-115.
- Adsorption and electron injection of the N3 metal-organic dye on the TiO
2rutile (110) surface. Physical Chemistry Chemical Physics, 14(48), 16668-16676.
- Theoretical study of charge recombination at the TiO
2- electrolyte interface in dye sensitised solar cells. Journal of Chemical Physics, 137(22).
- How TiO
2crystallographic surfaces influence charge injection rates from a chemisorbed dye sensitiser. Physical Chemistry Chemical Physics, 14(38), 13392-13401.
- What is the best anchoring group for a dye in a dye-sensitized solar cell?. Journal of Physical Chemistry Letters, 3(11), 1531-1535.
- Evaluating charge recombination rate in dye-sensitized solar cells from electronic structure calculations. Journal of Physical Chemistry C, 116(14), 7638-7649.
- Effect of the anchoring group on electron injection: Theoretical study of phosphonated dyes for dye-sensitized solar cells. Journal of Physical Chemistry C, 116(3), 2622-2629.
- Incorporation dynamics of molecular guests into two-dimensional supramolecular host networks at the liquid-solid interface. Langmuir, 27(22), 13563-13571.
- Theoretical studies of dye-sensitised solar cells: From electronic structure to elementary processes. Energy and Environmental Science, 4(11), 4473-4495.
- High-throughput computational screening of chromophores for dye-sensitized solar cells. Journal of Physical Chemistry C, 115(23), 11781-11792.
- Electronic structure of TiO
2surfaces and effect of molecular adsorbates using different DFT implementations. Journal of Physical Chemistry C, 114(51), 22659-22670.
- Modeling the self-assembly of benzenedicarboxylic acids using Monte Carlo and molecular dynamics simulations. Journal of Physical Chemistry C, 114(10), 4376-4388.
- Temperature control in molecular dynamic simulations of non-equilibrium processes. Journal of Physics Condensed Matter, 22(7).
- Modelling the manipulation of C60 on the Si001 surface performed with NC-AFM.. Nanotechnology, 20(13), 135706.
- Theoretical study of melamine superstructures and their interaction with the Au(111) surface. Nanotechnology, 19(46).
- Comparative theoretical study of O- and S-containing hydrogen-bonded supramolecular structures. Journal of Physical Chemistry C, 112(44), 17340-17350.
- Melamine structures on the Au(111) surface. Journal of Physical Chemistry C, 112(30), 11476-11480.
- Theoretical modelling of tip effects in the pushing manipulation of C
60on the Si(001) surface. Nanotechnology, 19(23).
- Constrained molecular manipulation mediated by attractive and repulsive tip-adsorbate forces. SMALL, 4(6), 765-769.
- Vertical manipulation of a molecule with chemical forces. Physical Review B - Condensed Matter and Materials Physics, 77(20).
- Pulling the C60 molecule on a Si(001) surface with an STM tip: A theoretical study. Physical Review B - Condensed Matter and Materials Physics, 77(11).
- Manipulation of C60 on the Si(001) surface: Experiment and theory. Physical Review B - Condensed Matter and Materials Physics, 74(8).
- C-2 Isomers of C84F40 and C84F44 are cuboid and contain benzenoid and naphthalenoid aromatic patches. CHEMISTRY-A EUROPEAN JOURNAL, 11(18), 5377-5380.
- Isolation of two seven-membered ring C-58 fullerene derivatives: C58F17CF3 and C58F18. SCIENCE, 309(5732), 278-281.
- C-1 C70F38 contains four planar aromatic hexagons; The parallel between fluorination of - and fullerenes. ORGANIC LETTERS, 7(10), 1975-1978.
- C-2 C70F38 is aromatic, contains three planar hexagons, and has equatorial addends. CHEMICAL COMMUNICATIONS(1), 75-77.
- Novel addition in trifluoromethylation of fullerene. JOURNAL OF FLUORINE CHEMISTRY, 125(9), 1383-1391.
- Linewise kinetic Monte Carlo study of silicon dislocation dynamics. PHYSICAL REVIEW B, 69(7).
- Pyrolysis of fluorofullerenes. Proceedings - Electrochemical Society, PV 2004-12, 139-144.
- Methylation of fullerene and fullerenes; the first oxahomo derivatives of a higher fullerene. ORGANIC & BIOMOLECULAR CHEMISTRY, 2(9), 1364-1367.
- First principles calculations of hydrogen aggregation in silicon. DEFECTS AND DIFFUSION IN SEMICONDUCTORS - AN ANNUAL RETROSPECTIVE VII -, 230, 81-91.
- Calculation of pseudorotational moments of inertia of cyclopentane derivatives using molecular mechanics method. JOURNAL OF PHYSICAL CHEMISTRY A, 105(20), 4969-4973.
- Atomic-scale modelling of organic matter in soil: Adsorption of organic molecules and biopolymers on the hydroxylated α-Al2O3 (0001) surface. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences.
- Ultrafast Transient Absorption Spectroscopy of Inkjet-Printed Graphene and Aerosol Gel Graphene Films: Effect of Oxygen and Morphology on Carrier Relaxation Dynamics. The Journal of Physical Chemistry C.
- Modelling the strength of mineral–organic binding: organic molecules on the α-Al2O3(0001) surface. RSC Advances, 12(42), 27604-27615.
- TiO2 Photocatalysts for Degradation of Micropollutants in Water, Encyclopedia of the UN Sustainable Development Goals (pp. 593-611). Springer International Publishing
- Water Pollution and Advanced Water Treatment Technologies, The Palgrave Encyclopedia of Urban and Regional Futures (pp. 2184-2200). Springer International Publishing
- TiO2 Photocatalysts for Degradation of Micropollutants in Water, Encyclopedia of the UN Sustainable Development Goals (pp. 1-19). Springer International Publishing
- Multi-Scale Modelling of NC-AFM Imaging and Manipulation at Insulating Surfaces, Noncontact Atomic Force Microscopy (pp. 251-273). Springer Berlin Heidelberg
- Theory of Adsorption and Manipulation of C60 on the Si(001) Surface, Fundamentals of Friction and Wear (pp. 601-618). Springer Berlin Heidelberg
- Water pollution and advanced water treatment technologies In Brears RC (Ed.), The Palgrave Encyclopedia of Urban and Regional Futures
Conference proceedings papers
- Theoretical modeling of metal-organic dyes and their electron injection properties in dye-sensitized solar cells. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 243
- Theoretical modeling of electron injection and recombination rates in dye-sensitised solar cells. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 243
- Effect of the anchoring group on electron injection: Theoretical study of phosphonated dyes for dye-sensitized solar cells. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 243
- THEORETICAL MODELLING OF TIP-INDUCED MANIPULATION OF C-60 ON THE Si(001) SURFACE. PHYSICS, CHEMISTRY AND APPLICATION OF NANOSTRUCTURES (pp 499-+)
- Structure and energy of the 90 degrees partial dislocations in Wurtzite-GaN. SILICON CARBIDE AND RELATED MATERIALS 2004, Vol. 483 (pp 1057-1060)
- First principles modelling of (100) H-induced platelets in silicon. PHYSICA STATUS SOLIDI C - CONFERENCES AND CRITICAL REVIEWS, VOL 2, NO 6, Vol. 2(6) (pp 1771-1780)
- Density-functional theory calculations on H defects in Si. PHYSICA B-CONDENSED MATTER, Vol. 340 (pp 654-658)
- First-principles calculations on the structure of hydrogen aggregates in silicon and diamond. JOURNAL OF PHYSICS-CONDENSED MATTER, Vol. 15(39) (pp S2815-S2824)
- Glide dislocations in diamond: first-principles calculations of similarities with and differences from silicon and the effects of hydrogen. JOURNAL OF PHYSICS-CONDENSED MATTER, Vol. 14(48) (pp 12689-12696)
- Kinetic Monte Carlo study of dislocation motion in silicon: soliton model and hydrogen enhanced glide. PHYSICA B-CONDENSED MATTER, Vol. 308 (pp 493-496)
- Enhancing the water and biodegradation resistance of biopolymer stabilised soils – design concepts. ICBBM 2023 5th International Conference on Bio-Based Building Materials. Vienna, Austria, 21 June 2023 - 23 June 2023.
- Probing properties of molecule-based interface systems: general discussion and Discussion of the Concluding Remarks. Faraday Discuss., 204, 503-530. View this article in WRRO
- Supramolecular systems at liquid–solid interfaces: general discussion. Faraday Discuss., 204, 271-295. View this article in WRRO
- 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.
- Tutorials: Level 2 Physical Chemistry
- Level 3 Literature Review
- Level 3 Physical Laboratories
- Level 3 Research Project
- Level 4 Research Project
- Mathematics for Chemists (Level 1)