Imperial College London

Nicholas M Harrison

Faculty of Natural SciencesDepartment of Chemistry

Chair of Computational Materials Science



+44 (0)20 7594 5884nicholas.harrison Website




401LMolecular Sciences Research HubWhite City Campus





Professor Harrison is co director of the Institute for Molecular Science and Engineering head of the Computational Materials Science Group in the Department of Chemistry, Imperial College London.

Professor Harrison's has worked on the development an efficient computational implementation of quantum mechanical theories of condensed matter for over 20 years. His current research is aimed at the use of computer simulations to aid the discovery and optimisation of advanced materials. Particular areas of interest include:

  • Molecular and organic magnetic materials for flexible electronics
  • The theory of excited states in condensed matter
  • Materials for solar energy conversion 
  • Optimising catalysts for use in solid oxide fuel cells
  • Materials ageing through wear and corrosion 

Research Group Website

The Thomas Young Centre for the Theory and Simulation of Materials

Selected Publications

Journal Articles

Serri M, Wu W, Fleet LR, et al., 2014, High-temperature antiferromagnetism in molecular semiconductor thin films and nanostructures, Nature Communications, Vol:5, ISSN:2041-1723, Pages:1-9

Robertson AW, Montanari B, He K, et al., 2013, Dynamics of Single Fe Atoms in Graphene Vacancies, Nano Letters, Vol:13, ISSN:1530-6984, Pages:1468-1475

Ahmad EA, Liborio L, Kramer D, et al., 2011, Thermodynamic stability of LaMnO3 and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst, Physical Review B, Vol:84, ISSN:2469-9950

Warner JH, Ruemmeli MH, Ge L, et al., 2009, Structural transformations in graphene studied with high spatial and temporal resolution, Nature Nanotechnology, Vol:4, ISSN:1748-3387, Pages:500-504

Tomic S, Jones TS, Harrison NM, 2008, Absorption characteristics of a quantum dot array induced intermediate band: Implications for solar cell design, Applied Physics Letters, Vol:93, ISSN:0003-6951

Pisani L, Montanari B, Harrison NM, 2008, A defective graphene phase predicted to be a room temperature ferromagnetic semiconductor, New Journal of Physics, Vol:10, ISSN:1367-2630

Pisani L, Chan JA, Montanari B, et al., 2007, Electronic structure and magnetic properties of graphitic ribbons, Physical Review B, Vol:75, ISSN:1098-0121

Lindsay R, Wander A, Ernst A, et al., 2005, Revisiting the surface structure of TiO2(110): A quantitative low-energy electron diffraction study, Physical Review Letters, Vol:94, ISSN:0031-9007

Schmidt M, Ratcliff W, Radaelli PG, et al., 2004, Spin singlet formation in MgTi2O4: Evidence of a helical dimerization pattern, Physical Review Letters, Vol:92, ISSN:0031-9007

Muscat J, Wander A, Harrison NM, 2001, On the prediction of band gaps from hybrid functional theory, Chemical Physics Letters, Vol:342, ISSN:0009-2614, Pages:397-401

Wander A, Schedin F, Steadman P, et al., 2001, Stability of polar oxide surfaces, Physical Review Letters, Vol:86, ISSN:0031-9007, Pages:3811-3814

Dubrovinsky, L.S., Dubrovinskaia, N.A., Swamy, V., et al., 2000, Materials science. The hardest known oxide, Nature, Vol:410, ISSN:0028-0836, Pages:653-654

TOWLER MD, ALLAN NL, HARRISON NM, et al., 1994, AB-INITIO STUDY OF MNO AND NIO, Physical Review B, Vol:50, ISSN:2469-9950, Pages:5041-5054

More Publications