Dr Natalia Martsinovich
Lecturer in Theoretical Chemistry
Telephone: +44 (0) 114 222 9562
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
Density-functional theory, surfaces, adsorption, electron transfer, photocatalysis, solar energy
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.
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
- Gillespie PNO & Martsinovich N (2019) Origin of Charge Trapping in TiO2/Reduced Graphene Oxide Photocatalytic Composites: Insights from Theory.. ACS Applied Materials & Interfaces, 11(35), 31909-31922. View this article in WRRO
- Freestone BG, Smith JA, Piana G, Kilbride RC, Parnell AJ, Sortino L, Coles DM, Ball OB, Martsinovich N, Thompson CJ , Alanazi TI et al (2019) 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
- Lischka M, Dong R, Wang M, Martsinovich N, Fritton M, Grossmann L, Heckl WM, Feng X & Lackinger M (2019) 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
- White TW, Martsinovich N, Troisi A & Costantini G (2018) 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
- Lischka M, Michelitsch GS, Martsinovich N, Eichhorn J, Rastgoo-Lahrood A, Strunskus T, Breuer R, Reuter K, Schmittel M & Lackinger M (2018) 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
- Wang Y, Bayazit MK, Moniz SJA, Ruan Q, Lau CC, Martsinovich N & Tang J (2017) Linker-controlled polymeric photocatalyst for highly efficient hydrogen evolution from water. Energy and Environmental Science, 10(7), 1643-1651. View this article in WRRO
- Spitzer S, Helmle O, Ochs O, Horsley J, Martsinovich N, Heckl WM & Lackinger M (2017) 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
- Della Pia A, Luo D, Blackwell R, Costantini G & Martsinovich N (2017) 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
- Garrote Cañas AM, Martsinovich N & Sergeeva NN (2017) 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
- Gillespie P & Martsinovich N (2017) 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
- Rastgoo-Lahrood A, Martsinovich N, Lischka M, Eichhorn J, Szabelski P, Nieckarz D, Strunskus T, Das K, Schmittel M, Heckl WM & Lackinger M (2016) 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
- Martsinovich N (2016) Theory of materials for solar energy conversion. Journal of Physics: Condensed Matter, 28(7), 070301-070301. View this article in WRRO
- Maggio E, Martsinovich N & Troisi A (2016) Continuum and atomistic description of excess electrons in TiO2. Journal of Physics: Condensed Matter, 28(7), 074004-074004. View this article in WRRO
- Plas J, Ivasenko O, Martsinovich N, Lackinger M & De Feyter S (2015) Nanopatterning of a Covalent Organic Framework Host-Guest System. Chemical Communications (London), 52, 68-71. View this article in WRRO
- Thomas AG, Jackman MJ, Wagstaffe M, Radtke H, Syres K, Adell J, Lévy A & Martsinovich N (2014) Adsorption Studies of p-Aminobenzoic Acid on the Anatase TiO2(101) Surface. Langmuir, 30(41), 12306-12314. View this article in WRRO
- Musumeci C, Zappalà G, Martsinovich N, Orgiu E, Schuster S, Quici S, Zharnikov M, Troisi A, Licciardello A & Samorì P (2014) Nanoscale Electrical Investigation of Layer-by-Layer Grown Molecular Wires. Advanced Materials, 26(11), 1688-1693.
- Musumeci C, Zappalà G, Martsinovich N, Orgiu E, Schuster S, Quici S, Zharnikov M, Troisi A, Licciardello A & Samorì P (2014) Molecular Wires: Nanoscale Electrical Investigation of Layer-by-Layer Grown Molecular Wires (Adv. Mater. 11/2014). Advanced Materials, 26(11), 1792-1792.
- Song W, Martsinovich N, Heckl WM & Lackinger M (2013) 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.
- Maggio E, Martsinovich N & Troisi A (2013) Using Orbital Symmetry to Minimize Charge Recombination in Dye-Sensitized Solar Cells. Angewandte Chemie, 125(3), 1007-1009.
- Maggio E, Martsinovich N & Troisi A (2013) Using orbital symmetry to minimize charge recombination in dye-sensitized solar cells. Angewandte Chemie - International Edition, 52(3), 973-975.
- Carvalho A, Martsinovich N, Vieira R & Troisi A (2013) Charge injection rates in hybrid nanosilicon-polythiophene bulk heterojunction solar cells. Journal of Physical Chemistry C, 117(1), 110-115.
- Martsinovich N, Ambrosio F & Troisi A (2012) Adsorption and electron injection of the N3 metal-organic dye on the TiO
2rutile (110) surface. Physical Chemistry Chemical Physics, 14(48), 16668-16676.
- Maggio E, Martsinovich N & Troisi A (2012) Theoretical study of charge recombination at the TiO
2- electrolyte interface in dye sensitised solar cells. Journal of Chemical Physics, 137(22).
- Martsinovich N & Troisi A (2012) How TiO
2crystallographic surfaces influence charge injection rates from a chemisorbed dye sensitiser. Physical Chemistry Chemical Physics, 14(38), 13392-13401.
- Ambrosio F, Martsinovich N & Troisi A (2012) What is the best anchoring group for a dye in a dye-sensitized solar cell?. Journal of Physical Chemistry Letters, 3(11), 1531-1535.
- Maggio E, Martsinovich N & Troisi A (2012) Evaluating charge recombination rate in dye-sensitized solar cells from electronic structure calculations. Journal of Physical Chemistry C, 116(14), 7638-7649.
- Ambrosio F, Martsinovich N & Troisi A (2012) 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.
- Eder G, Kloft S, Martsinovich N, Mahata K, Schmittel M, Heckl WM & Lackinger M (2011) Incorporation dynamics of molecular guests into two-dimensional supramolecular host networks at the liquid-solid interface. Langmuir, 27(22), 13563-13571.
- Martsinovich N & Troisi A (2011) Theoretical studies of dye-sensitised solar cells: From electronic structure to elementary processes. Energy and Environmental Science, 4(11), 4473-4495.
- Martsinovich N & Troisi A (2011) High-throughput computational screening of chromophores for dye-sensitized solar cells. Journal of Physical Chemistry C, 115(23), 11781-11792.
- Martsinovich N, Jones DR & Troisi A (2010) Electronic structure of TiO
2surfaces and effect of molecular adsorbates using different DFT implementations. Journal of Physical Chemistry C, 114(51), 22659-22670.
- Martsinovich N & Troisi A (2010) Modeling the self-assembly of benzenedicarboxylic acids using Monte Carlo and molecular dynamics simulations. Journal of Physical Chemistry C, 114(10), 4376-4388.
- Toton D, Lorenz CD, Rompotis N, Martsinovich N & Kantorovich L (2010) Temperature control in molecular dynamic simulations of non-equilibrium processes. Journal of Physics Condensed Matter, 22(7).
- Martsinovich N & Kantorovich L (2009) Modelling the manipulation of C60 on the Si001 surface performed with NC-AFM.. Nanotechnology, 20(13), 135706.
- Mura M, Martsinovich N & Kantorovich L (2008) Theoretical study of melamine superstructures and their interaction with the Au(111) surface. Nanotechnology, 19(46).
- Martsinovich N & Kantorovich L (2008) Comparative theoretical study of O- and S-containing hydrogen-bonded supramolecular structures. Journal of Physical Chemistry C, 112(44), 17340-17350.
- Silly F, Shaw AQ, Castell MR, Briggs GAD, Mura M, Martsinovich N & Kantorovich L (2008) Melamine structures on the Au(111) surface. Journal of Physical Chemistry C, 112(30), 11476-11480.
- Martsinovich N & Kantorovich L (2008) Theoretical modelling of tip effects in the pushing manipulation of C
60on the Si(001) surface. Nanotechnology, 19(23).
- Martsinovich N, Kantorovich L, Fawcett RHJ, Humphry MJ & Beton PH (2008) Constrained molecular manipulation mediated by attractive and repulsive tip-adsorbate forces. SMALL, 4(6), 765-769.
- Martsinovich N & Kantorovich L (2008) Vertical manipulation of a molecule with chemical forces. Physical Review B - Condensed Matter and Materials Physics, 77(20).
- Martsinovich N & Kantorovich L (2008) 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).
- Martsinovich N, Hobbs C, Kantorovich L, Fawcett RHJ, Humphry MJ, Keeling DL & Beton PH (2006) Manipulation of C60 on the Si(001) surface: Experiment and theory. Physical Review B - Condensed Matter and Materials Physics, 74(8).
- Darwish AD, Martsinovich N, Street JM & Taylor R (2005) C-2 Isomers of C84F40 and C84F44 are cuboid and contain benzenoid and naphthalenoid aromatic patches. CHEMISTRY-A EUROPEAN JOURNAL, 11(18), 5377-5380.
- Troshin PA, Avent AG, Darwish AD, Martsinovich N, Abdul-Sada AK, Street JM & Taylor R (2005) Isolation of two seven-membered ring C-58 fullerene derivatives: C58F17CF3 and C58F18. SCIENCE, 309(5732), 278-281.
- Hitchcock PB, Avent AG, Martsinovich N, Troshin PA & Taylor R (2005) C-1 C70F38 contains four planar aromatic hexagons; The parallel between fluorination of - and fullerenes. ORGANIC LETTERS, 7(10), 1975-1978.
- Hitchcock PB, Avent AG, Martsinovich N, Troshin PA & Taylor R (2005) C-2 C70F38 is aromatic, contains three planar hexagons, and has equatorial addends. CHEMICAL COMMUNICATIONS(1), 75-77.
- Darwish AD, Abdul-Sada AK, Avent AG, Martsinovich N, Street JM & Taylor R (2004) Novel addition in trifluoromethylation of fullerene. JOURNAL OF FLUORINE CHEMISTRY, 125(9), 1383-1391.
- Scarle S, Ewels CP, Heggie MI & Martsinovich N (2004) Linewise kinetic Monte Carlo study of silicon dislocation dynamics. PHYSICAL REVIEW B, 69(7).
- Darwish AD, Abdul-Sada AK, Martsinovich N & Taylor R (2004) Pyrolysis of fluorofullerenes. Proceedings - Electrochemical Society, PV 2004-12, 139-144.
- Darwish AD, Martsinovich N & Taylor R (2004) Methylation of fullerene and fullerenes; the first oxahomo derivatives of a higher fullerene. ORGANIC & BIOMOLECULAR CHEMISTRY, 2(9), 1364-1367.
- Martsinovich N, Rosa AL, Heggie MI & Briddon PR (2004) First principles calculations of hydrogen aggregation in silicon. DEFECTS AND DIFFUSION IN SEMICONDUCTORS - AN ANNUAL RETROSPECTIVE VII -, 230, 81-91.
- Diky VV, Martsinovich NV & Kabo GJ (2001) Calculation of pseudorotational moments of inertia of cyclopentane derivatives using molecular mechanics method. JOURNAL OF PHYSICAL CHEMISTRY A, 105(20), 4969-4973.
- Song W, Martsinovich N, Heckl WM & Lackinger M () Thermodynamics of halogen bonded monolayer self-assembly at the liquid–solid interface. Chem. Commun., 50(88), 13465-13468. View this article in WRRO
- Song W, Martsinovich N, Heckl WM & Lackinger M () Thermodynamics of 4,4′-stilbenedicarboxylic acid monolayer self-assembly at the nonanoic acid–graphite interface. Phys. Chem. Chem. Phys., 16(26), 13239-13247. View this article in WRRO
- Trevethan T, Martsinovich N, Kantorovich L & Shluger AL (2009) Multi-Scale Modelling of NC-AFM Imaging and Manipulation at Insulating Surfaces, Noncontact Atomic Force Microscopy (pp. 251-273). Springer Berlin Heidelberg
- Martsinovich N, Hobbs C & Kantorovich L (2007) Theory of Adsorption and Manipulation of C60 on the Si(001) Surface, Fundamentals of Friction and Wear (pp. 601-618). Springer Berlin Heidelberg
Conference proceedings papers
- Martsinovich N, Ambrosio F & Troisi A (2012) 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
- Martsinovich N, Maggio E & Troisi A (2012) Theoretical modeling of electron injection and recombination rates in dye-sensitised solar cells. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 243
- Ambrosio F, Martsinovich N & Troisi A (2012) 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
- Martsinovich N & Kantorovich L (2009) THEORETICAL MODELLING OF TIP-INDUCED MANIPULATION OF C-60 ON THE Si(001) SURFACE. PHYSICS, CHEMISTRY AND APPLICATION OF NANOSTRUCTURES (pp 499-+)
- Savini G, Heggie MI, Ewels CP, Martsinovich N, Jones R & Blumenau AT (2005) Structure and energy of the 90 degrees partial dislocations in Wurtzite-GaN. SILICON CARBIDE AND RELATED MATERIALS 2004, Vol. 483 (pp 1057-1060)
- Martsinovich N, Suarez-Martinez I & Heggie MI (2005) 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)
- Martsinovich N, Rosa AL, Heggie MI, Ewels CP & Briddon PR (2003) Density-functional theory calculations on H defects in Si. PHYSICA B-CONDENSED MATTER, Vol. 340 (pp 654-658)
- Martsinovich N, Heggie MI & Ewels CP (2003) First-principles calculations on the structure of hydrogen aggregates in silicon and diamond. JOURNAL OF PHYSICS-CONDENSED MATTER, Vol. 15(39) (pp S2815-S2824)
- Heggie MI, Ewels CP, Martsinovich N, Scarle S, Jones R, Goss JP, Hourahine B & Briddon PR (2002) 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)
- Scarle S, Martsinovich N, Ewels CP & Heggie MI (2001) Kinetic Monte Carlo study of dislocation motion in silicon: soliton model and hydrogen enhanced glide. PHYSICA B-CONDENSED MATTER, Vol. 308 (pp 493-496)
- Amabilino D, Bâldea I, Batteas J, Beton P, Bilbao N, Costantini G, Davidson J, De Feyter S, Diaz Fernandez Y, Ernst K-H , Hirsch B et al (2017) 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
- Amabilino D, Bâldea I, Besenius P, Beton P, Blunt M, Buck M, Champness NR, Chi L, Clarke S, Costantini G , De Feyter S et al (2017) Supramolecular systems at liquid–solid interfaces: general discussion. Faraday Discuss., 204, 271-295. View this article in WRRO