Prof. Patrick W. Fowler

FRS

Department of Chemistry

Professor of Theoretical Chemistry

p.w.fowler@sheffield.ac.uk
+44 114 222 9538

Full contact details

Prof. Patrick W. Fowler
Department of Chemistry
Dainton Building
13 Brook Hill
Sheffield
S3 7HF
Profile

Professor Fowler obtained a BSc in Chemistry from the University of Sheffield in 1977, after which he obtained his PhD in Chemistry from the same university in 1980. He was a SERC Postdoctoral Fellow at the University of Cambridge from 1980 to 1983.

In 1984 he became a Senior Demonstrator at the University of Durham, followed by a Postdoctoral Research Fellowship at the University of Cambridge in 1985. In 1985 he became a Lecturer in Physical Chemistry at the University of Exeter, where he was promoted to Reader in 1990 and Professor in 1995. In 2005 he became professor of Theoretical Chemistry at the University of Sheffield. He was elected Fellow of the Royal Society in 2012.

Awards

  • RSC Corday-Morgan Medal (1992)
  • RSC Tilden Lecturer (2004/5)
  • Professeur Invité, Ecole Nationale Supérieure, Paris (1996-2005)
  • Royal-Society-Wolfson Research Merit Award (2004-2009)
  • Professeur Invité, Université Paul Sabatier, Toulouse (2007)
Qualifications
  • FRS
  • MRSC
Research interests

Aromaticity:

Attribution of aromaticity to a molecule is associated with a loose cluster of criteria based on geometric, energetic and reactivity properties, but one persuasive definition is based on magnetic properties: ability to sustain an induced diatropic ring current. Using modern ipsocentric methods it is possible to perform calculations that map the currents, giving a direct quantitative visualisation of aromaticity and anti-aromaticity, but also explaining the patterns of current in terms of orbitals, energies, nodes and symmetry the standard toolkit of qualitative chemical theory.

Our most recent work includes a qualitative `band theory´ of the currents in giant graphite-flake molecules. Two new projects investigate the magnetic response of `exotic carbon nanostructures´, including toroidal and Möbius-twisted carbon (PhD research project of David Bean) and the connection between induced currents and the ballistic currents in single-molecule devices (PhD research project of Tsanka Todorova). We are working on ring-current aspects of the many proposed types of aromaticity, aiming to supply symmetry/topological criteria for each. We have strong collaborations in this area with Physical Organic and Theoretical Chemistry groups in Utrecht, Warsaw, Modena, Salerno and Toulouse.

Fullerenes: 

We are exploring the systematic theoretical chemistry of the fullerenes based on classical chemical ideas e.g. the 60+6k `leapfrog principle´ equivalent of Hückel´s 4n+2 rule. A series of papers and a book, the `Atlas of Fullerenes´ (OUP, now in Dover), have contributed to a comprehensive qualitative theory of the fullerenes using graphs, groups, and discrete mathematics to derive principles for enumeration, geometry, electronic structure, spectroscopic signature, isomerisation, growth & destruction, and reactivity.

Rationalisation of stoichiometry, structure, symmetry of species such as fully brominated C60Br24 by purely combinatoric arguments led to our ongoing investigation of `closed-shell independence numbers´. We are collaborating on graph-theoretical aspects of fullerenes with Mathematics and Computer Science groups at the Universities of Ghent, Malta and Victoria (BC).
Gas-phase reactions

Molecular properties:

Two areas of longstanding interest are the properties of weak complexes, modelled using electrostatic and other considerations from the theory of intermolecular forces, and the properties of ions in crystals, where the focus is on computation of the drastic effects of the crystalline environment on electric properties especially of anions, and the interpretation of these changes in terms of electrostatic and overlap models.

Interdisciplinary:

Group theory as used by chemists has applications in many neighbouring fields. Symmetry generalisations of engineering principles such as Maxwell´s Rule and Mobility Criteria, symmetry aspects of mathematical theorems such as the Euler Theorem, and symmetry in packing and covering problems are being investigated with research collaborators in Cambridge, Leuven and Budapest.

Publications

Books

  • Quinn CM, Fowler PW & Redmond DB (2005) Preface. Elsevier. RIS download Bibtex download

Journal articles

Chapters

Conference proceedings papers

  • Fielding LA, Mykhaylyk OO, Schmid A, Fowler PW & Armes SP (2014) Visible Mie scattering from hollow silica particles with particulate shells. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 248 RIS download Bibtex download
  • Sciriha I & Fowler PW (2008) On nut and core singular fullerenes. DISCRETE MATHEMATICS, Vol. 308(2-3) (pp 267-276) RIS download Bibtex download
  • Fowler PW, Lillington M & Olson LP (2007) Aromaticity, pi-electron delocalization, and ring currents. PURE AND APPLIED CHEMISTRY, Vol. 79(6) (pp 969-979) RIS download Bibtex download
  • Fowler PW (2007) Energies of graphs and molecules. COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B, Vol. 2 (pp 517-520) RIS download Bibtex download
  • Fowler PW (2007) Molecular currents and aromaticity. COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING VOL 1, Vol. 963 (pp 47-53) RIS download Bibtex download
  • Steiner E, Fowler PW, Soncini A & Jenneskens LW (2007) Current-density maps as probes of aromaticity: Global and Clar pi ring currents in totally resonant polycyclic aromatic hydrocarbons. FARADAY DISCUSSIONS, Vol. 135 (pp 309-323) RIS download Bibtex download
  • Fthenakis ZG, Havenith RWA, Menon M & Fowler PW (2005) Study of the Si fullerene cage isomers. Second Conference on Microelectronics, Microsystems and Nanotechnology, Vol. 10 (pp 117-120) RIS download Bibtex download
  • Fowler PW & Soncini A (2004) Frontier-orbital ring currents and the annulene analogy. POLYCYCLIC AROMATIC COMPOUNDS, Vol. 24(4-5) (pp 353-366) RIS download Bibtex download
  • Soncini A, Fowler PW & Jenneskens LW (2004) Ring currents in large [4n+2]-annulenes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 6(2) (pp 277-284) RIS download Bibtex download
  • Havenith RWA, Fowler PW, Steiner E, Shetty S, Kanhere D & Pal S (2004) Aromaticity and antiaromaticity of LixAl4 clusters: Ring current patterns versus electron counting. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 6(2) (pp 285-288) RIS download Bibtex download
  • Havenith RWA, Engelberts JJ, Fowler PW, Steiner E, van Lenthe JH & Lazzeretti P (2004) Localisation and reversal of paratropic ring currents in molecules with formal anti-aromatic electron counts. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 6(2) (pp 289-294) RIS download Bibtex download
  • Steiner E & Fowler PW (2004) On the orbital analysis of magnetic properties. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 6(2) (pp 261-272) RIS download Bibtex download
  • Deza M, Fowler PW & Shtogrin M (2003) Version of zones and zigzag structure in icosahedral fullerenes and icosadeltahedra. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, Vol. 43(2) (pp 595-599) RIS download Bibtex download
  • Fowler PW (2003) Symmetry aspects of distortivity in pi systems. ADVANCES IN QUANTUM CHEMISTRY, VOL 44, Vol. 44 (pp 219-237) RIS download Bibtex download
  • Fowler PW (2003) Symmetry and graph theory as tools for the treatment of pi-systems. GROUP 24 : PHYSICAL AND MATHEMATICAL ASPECTS OF SYMMETRIES, Vol. 173 (pp 81-88) RIS download Bibtex download
  • Seifert G, Heine T & Fowler PW (2001) Inorganic nanotubes and fullerenes - Structure and properties of hypothetical phosphorus fullerenes. EUROPEAN PHYSICAL JOURNAL D, Vol. 16(1-3) (pp 341-343) RIS download Bibtex download
  • Fowler PW, Rogers KM, Fajtlowicz S, Hansen P & Caporossi G (2001) Facts and conjectures about fullerene graphs: Leapfrog, cylinder and Ramanujan fullerenes. ALGEBRAIC COMBINATORICS AND APPLICATIONS (pp 134-146) RIS download Bibtex download
  • Deza M, Fowler PW, Rassat A & Rogers KM (2000) Fullerenes as tilings of surfaces. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, Vol. 40(3) (pp 550-558) RIS download Bibtex download
  • Fowler PW, Ceulemans A & Chibotaru LF (2000) Eigenvalues of Huckel systems of equivalent points. DISCRETE MATHEMATICS, Vol. 212(1-2) (pp 75-90) RIS download Bibtex download
  • Vietze K, Seifert G & Fowler PW (2000) Structure and dynamics of endohedral fullerenes. ELECTRONIC PROPERTIES OF NOVEL MATERIALS-MOLECULAR NANOSTRUCTURES, Vol. 544 (pp 131-134) RIS download Bibtex download
  • Fowler PW, Rogers KM, Heine T & Seifert G (1999) Homonuclear bonds in BN clusters?. ELECTRONIC PROPERTIES OF NOVEL MATERIALS - SCIENCE AND TECHNOLOGY OF MOLECULAR NANOSTRUCTURES, Vol. 486 (pp 170-174) RIS download Bibtex download
  • Fowler PW, Rogers KM, Sandall JPB, Somers KR, Troisi A & Redmond DB (1999) Models of fullerene reactivity. RECENT ADVANCES IN THE CHEMISTRY AND PHYSICS OF FULLERENES AND RELATED MATERIAL, VOL 7, Vol. 99(12) (pp 693-700) RIS download Bibtex download
  • Fowler PW, Peebles SA & Legon AC (1997) A Sternheimer-like response property of the bromine molecule: electric field dependence of the Br field gradient. ADVANCES IN QUANTUM CHEMISTRY, VOL. 28, Vol. 28 (pp 247-256) RIS download Bibtex download
  • Fowler PW, Sandall JPB, Austin SJ, Manolopoulos DE, Lawrenson PDM & Smallwood JM (1996) The isomer problem for fullerene derivatives: Structural proposals for C70H36. SYNTHETIC METALS, Vol. 77(1-3) (pp 97-101) RIS download Bibtex download
  • Fowler PW, Sandall JPB & Austin SJ (1996) Structural proposals for C70H36+. FULLERENE SCIENCE AND TECHNOLOGY, Vol. 4(3) (pp 369-384) RIS download Bibtex download
  • Fowler PW, Mitchell D & Brinkmann G (1996) Electronic and steric factors in the stability of proto-fullerene hydrocarbons. CHEMICAL PHYSICS OF FULLERENES 10 (AND 5) YEARS LATER, Vol. 316 (pp 233-254) RIS download Bibtex download
  • FOWLER PW & AUSTIN SJ (1994) CLOSED-SHELL CARBON FRAMEWORKS - LEAPFROG FULLERENES AND DECORATED SPHERIPHANE HYDROCARBONS. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, Vol. 34(2) (pp 264-269) RIS download Bibtex download
  • Fowler PW, Pisanski T & Shawe-Taylor J (1994) Molecular Graph Eigenvectors for Molecular Coordinates.. Graph Drawing, Vol. 894 (pp 282-285) RIS download Bibtex download
  • FOWLER PW & KELLY HM (1994) STERNHEIMER FACTORS AND ELECTRIC-FIELD-GRADIENT HYPERPOLARIZABILITIES FOR IONS IN CRYSTALS. ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, Vol. 49(1-2) (pp 125-128) RIS download Bibtex download
  • Fowler PW, Austin SJ & Manolopoulos DE (1994) Competing factors in fullerene stability. PHYSICS AND CHEMISTRY OF THE FULLERENES, Vol. 443 (pp 41-62) RIS download Bibtex download
  • FOWLER PW, KELLY HM, LAZZERETTI P, MALAGOLI M & ZANASI R (1992) THEORETICAL DETERMINATION OF THE ELECTRIC-DIPOLE AND QUADRUPOLE RESPONSE PROPERTIES OF C-60. INTERNATIONAL JOURNAL OF MODERN PHYSICS B, Vol. 6(23-24) (pp 3903-3907) RIS download Bibtex download
  • LEGON AC & FOWLER PW (1992) WEAK COMPLEXES OF DINITROGEN - AN APPROACH TO THE N-14-NUCLEAR QUADRUPOLE COUPLING-CONSTANT OF FREE N-2. ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, Vol. 47(1-2) (pp 367-370) RIS download Bibtex download
Teaching interests

Physical & Theoretical Chemistry; Mathematics; Physics

Teaching activities

Undergraduate and postgraduate taught modules

  • Atoms and the periodic table (Level 1)
    This course introduces theories of the structure of atoms, with particular emphasis on electronic structure. An exploration of the consequences of the shell structure of atoms with regard to periodicity is included as well.
  • Quantum mechanics (Level 2)
    This lecture course follows on from the qualitative introductory material concerned with atomic and molecular electronic structure in Level 1. It provides an introduction to quantum mechanics and some examples.
  • Graph Theory for Chemists (Level 4)
    This course describes some qualitative methods based on graph theory to illustrate their power as tools for understanding electronic structure and molecular properties of conjugated systems.

Laboratory Teaching:

  • Level 4 Research Project