Emeritus Professor Patrick W. Fowler, FRS
FRS
School of Mathematical and Physical Sciences
Emeritus Professor of Theoretical Chemistry
p.w.fowler@sheffield.ac.uk
Dainton Building
Full contact details
Emeritus Professor Patrick W. Fowler, FRS
School of Mathematical and Physical Sciences
Dainton Building
13 Brook Hill
Sheffield
S3 7HF
School of Mathematical and Physical Sciences
Dainton Building
13 Brook Hill
Sheffield
S3 7HF
- Profile
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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
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- FRS
- MRSC
- Research interests
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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 reactionsMolecular 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
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Books
Journal articles
- On Graphs Isomorphic with Their Conduction Graph. Match Communications in Mathematical and in Computer Chemistry, 93(2), 379-413.
- Bounds on Molecular Properties of π Systems: First-order Properties. Match Communications in Mathematical and in Computer Chemistry, 92(2), 371-416.
- Symmetry-extended mobility counting for plate-bar systems, with applications to rod-bar and rod-clamp frameworks. International Journal of Solids and Structures, 276, 112330-112330.
- A curious family of convex benzenoids and their altans. Discrete Mathematics Letters, 9, 111-117. View this article in WRRO
- On the nullity of altans and iterated altans. Match, 88(3), 705-745.
- Equiauxetic hinged Archimedean tilings. Symmetry, 14(2).
- A simple model of ballistic conduction in multi-lead molecular devices. Applied Sciences, 11(24). View this article in WRRO
- On singular signed graphs with nullspace spanned by a full vector : signed nut graphs. Discussiones Mathematicae Graph Theory.
- Applications of symmetry in point–line–plane frameworks for CAD. Journal of Computational Design and Engineering.
- Charting the space of chemical nut graphs. Match: Communications in Mathematical and in Computer Chemistry, 86(3), 519-538.
- A correlated source-sink-potential model consistent with the Meir–Wingreen formula. The Journal of Physical Chemistry A, 124(34), 6928-6944. View this article in WRRO
- Modelling aromatisation of (BN)nH2n azabora-annulenes. Physical Chemistry Chemical Physics, 22(28), 15919-15925.
- Ring-current maps for benzenoids : comparisons, contradictions, and a versatile combinatorial model. The Journal of Physical Chemistry A, 124(22), 4517-4533. View this article in WRRO
- Convexity deficit of benzenoids. Croatica chemica acta, 92(4), 457-466. View this article in WRRO
- Design of annulene-within-an-annulene systems by the altanisation approach. A study of altan-[n]annulenes. Physical Chemistry Chemical Physics, 22(10), 5476-5486. View this article in WRRO
- Molecular graphs and molecular conduction : the d-omni-conductors. Physical Chemistry Chemical Physics, 22(3), 1349-1358. View this article in WRRO
- Existence of regular nut graphs for degree at most 11. Discussiones Mathematicae Graph Theory, 40(2), 533-557. View this article in WRRO
- Catacondensed Chemical Hexagonal Complexes: A Natural Generalisation of Benzenoids. Croatica Chemica Acta, 93(4).
- In search of Coulson’s lost theorem. The Journal of Chemical Physics, 151(15). View this article in WRRO
- Mobility of symmetric block-and-hole polyhedra. International Journal of Solids and Structures, 150, 40-51. View this article in WRRO
- Can percolation theory explain the gelation behavior of diblock copolymer worms?. Chemical Science, 9(35), 7138-7144. View this article in WRRO
- Stratified enumeration of convex benzenoids. Match, 80(1), 153-172. View this article in WRRO
- Generation and properties of nut graphs. Match, 80(2), 423-444. View this article in WRRO
- Raman Deuterium Isotope Probing Reveals Microbial Metabolism at the Single-Cell Level. Analytical Chemistry, 89(24), 13305-13312. View this article in WRRO
- Near omni-conductors and insulators: Alternant hydrocarbons in the SSP model of ballistic conduction.. Journal of Chemical Physics, 147(16). View this article in WRRO
- Bespoke Diblock Copolymer Nanoparticles Enable Production of Relatively Stable Oil-in-Water Pickering Nanoemulsions.. Langmuir. View this article in WRRO
- Sizes of pentagonal clusters in fullerenes. Journal of Mathematical Chemistry. View this article in WRRO
- (Invited) Extending the Spiral Algorithm to Non-Classical Isomers and Metallofullerenes. ECS Meeting Abstracts, MA2017-01(10), 736-736.
- Spectra and structural polynomials of graphs of relevance to the theory of molecular conduction. Ars Mathematica Contemporanea, 13, 379-408. View this article in WRRO
- From C-58 to C-62 and Back: Stability, Structural Similarity, and Ring Current. Journal of Computational Chemistry, 38(3), 144-151. View this article in WRRO
- An atlas of endohedral Sc2S cluster fullerenes.. Phys Chem Chem Phys. View this article in WRRO
- A Hückel source-sink-potential theory of Pauli spin blockade in molecular electronic devices. The Journal of Chemical Physics, 145(20). View this article in WRRO
- Effect of Ring Size and Migratory Groups on [1, n ] Suprafacial Shift Reactions. Confirmation of Aromatic and Antiaromatic Transition-State Character by Ring-Current Analysis. The Journal of Organic Chemistry, 81(19), 8777-8788. View this article in WRRO
- Structural interconnections and the role of heptagonal rings in endohedral trimetallic nitride template fullerenes.. J Comput Chem, 37(20), 1907-1913. View this article in WRRO
- Determining the Effective Density and Stabilizer Layer Thickness of Sterically Stabilized Nanoparticles. Macromolecules. View this article in WRRO
- Mobility of a class of perforated polyhedra. International Journal of Solids and Structures, 85-86, 105-113. View this article in WRRO
- Coronoids, patches and generalised altans. Journal of Mathematical Chemistry, 54(4), 977-1009.
- Perimeter ring currents in benzenoids from Pauling bond orders. Physical Chemistry Chemical Physics, 18(17), 11756-11764. View this article in WRRO
- A new approach to the method of source-sink potentials for molecular conduction. The Journal of Chemical Physics, 143(19), 194105-194105. View this article in WRRO
- One rule for the electron-rich.... Nature Chemistry, 7(11), 857-858.
- Distributed curvature and stability of fullerenes. Physical Chemistry Chemical Physics, 17(35), 23257-23264. View this article in WRRO
- Determination of Effective Particle Density for Sterically Stabilized Carbon Black Particles: Effect of Diblock Copolymer Stabilizer Composition. Langmuir, 31(32), 8764-8773. View this article in WRRO
- ChemInform Abstract: Writing with Ring Currents: Selectively Hydrogenated Polycyclic Aromatics as Finite Models of Graphene and Graphane. ChemInform, 46(15), no-no.
- Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities. The Journal of Chemical Physics, 142(9), 094103-094103.
- Tracking heavy water (D2O) incorporation for identifying and sorting active microbial cells. Proceedings of the National Academy of Sciences, 112(2), E194-E203. View this article in WRRO
- Planar Homotropenylium Cation: A Transition State with Reversed Aromaticity. The Journal of Organic Chemistry, 80(3), 1395-1401.
- The homotropenylium cation: a system with a pinched π ring current.. Phys Chem Chem Phys, 16(23), 11566-11572.
- Equiaromatic benzenoids: Arbitrarily large sets of isomers with equal ring currents. Chemical Physics Letters, 597, 30-35.
- Writing with ring currents: Selectively hydrogenated polycyclic aromatics as finite models of graphene and graphane. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 470(2163).
- Omni-conducting and omni-insulating molecules.. J Chem Phys, 140(5), 054115. View this article in WRRO
- Visible mie scattering from hollow silica particles with particulate shells. Chemistry of Materials, 26(2), 1270-1277.
- On Symmetries of Benzenoid Systems. MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 72(1), 3-26.
- When is a symmetric body-hinge structure isostatic?. International Journal of Solids and Structures.
- Aromaticity of caffeine, xanthine and the dimethyl xanthines. Tetrahedron Letters.
- Most Fullerenes Have No Centrosymmetric Labelling. MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 71(1), 93-97.
- Symmetry-extended counting rules for periodic frameworks.. Philos Trans A Math Phys Eng Sci, 372(2008), 20120029.
- Rigidity of periodic and symmetric structures in nature and engineering.. Philos Trans A Math Phys Eng Sci, 372(2008), 20130358.
- Concurrence between current density, nucleus-independent chemical shifts, and aromatic stabilization energy: The case of isomeric [4]- and [5]phenylenes. Journal of Organic Chemistry, 78(15), 7544-7553.
- Symmetry detection of auxetic behaviour in 2D frameworks. EPL, 102(6).
- Capturing the elusive aromaticity of bicalicene. Physical Chemistry Chemical Physics, 15(9), 3286-3293.
- Aromaticity of Benzenoid-Borazinoid Hybrids: Current Maps for Hetero-Graphenes. Polycyclic Aromatic Compounds, 33(1), 72-81.
- Simulating the pyrolysis of polyazides: a mechanistic case study of the [[P(N3)6]- anion.. Inorg Chem, 52(4), 1747-1754.
- Counter-rotating spin-polarised ring currents in odd-electron carbocycles. Chemistry - A European Journal, 19(5), 1740-1746.
- Stable isotope probing and Raman spectroscopy for monitoring carbon flow in a food chain and revealing metabolic pathway.. Anal Chem, 85(3), 1642-1649.
- Fast enumeration of all independent sets of a graph up to isomorphism. Journal of Combinatorial Mathematics and Combinatorial Computing, 85, 173-194.
- Omni-conducting fullerenes. Chemical Physics Letters.
- Interlacing-extremal graphs. Ars Mathematica Contemporanea, 6(2), 261-278.
- Maximum independent sets of the 120-cell and other regular polytopes. Ars Mathematica Contemporanea, 6(2), 197-210.
- Two-orbit switch-pitch structures. Journal of the International Association for Shell and Spatial Structures, 53(3), 157-162.
- Graph theory and the Jahn-Teller theorem. PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 468(2140), 971-989.
- Correcting for a density distribution: particle size analysis of core-shell nanocomposite particles using disk centrifuge photosedimentometry.. Langmuir, 28(5), 2536-2544. View this article in WRRO
- Wrapping the cube and other polyhedra. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 468(2145), 2652-2666.
- Base-catalyzed dehydration of 3-substituted benzene cis -1,2-dihydrodiols: Stabilization of a cyclohexadienide anion intermediate by negative aromatic hyperconjugation. Journal of the American Chemical Society, 134(34), 14056-14069.
- HL-index of a graph. ARS MATHEMATICA CONTEMPORANEA, 5(1), 99-105.
- Relativistic ring currents in metallabenzenes: An analysis in terms of contributions of localised orbitals. Physical Chemistry Chemical Physics, 14(28), 9897-9905.
- Counterexamples to a proposed algorithm for Fries structures of benzenoids. Journal of Mathematical Chemistry, 1-19.
- S
5 graphs as model systems for Icosahedral Jahn-Teller problems. Theoretical Chemistry Accounts, 131(7), 1-10.
- Face-spiral codes in cubic polyhedral graphs with face sizes no larger than 6. Journal of Mathematical Chemistry, 1-9.
- Correcting for a density distribution: Particle size analysis of core-shell nanocomposite particles using disc centrifuge photosedimentometry. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 242.
- Effect on ring current of the Kekulé vibration in aromatic and antiaromatic rings.. J Phys Chem A, 115(46), 13649-13656.
- Ring currents in boron and carbon buckyballs, B80 and C60.. Phys Chem Chem Phys, 13(46), 20855-20862.
- Visualising aromaticity of bowl-shaped molecules.. Phys Chem Chem Phys, 13(46), 20637-20643.
- The "anthracene problem": closed-form conjugated-circuit models of ring currents in linear polyacenes.. J Phys Chem A, 115(45), 13191-13200.
- Möbius systems and the estrada index. Match, 66(3), 751-764.
- Mobius Systems and the Estrada Index. MATCH-COMMUN MATH CO, 66(3), 751-764.
- Hyperaromatic stabilization of arenium ions: Cyclohexa- and cycloheptadienyl cations-experimental and calculated stabilities and ring currents. Journal of the American Chemical Society, 133(49), 19729-19742.
- Aromaticity of strongly bent benzene rings: persistence of a diatropic ring current and its shielding cone in [5]paracyclophane. PHYS CHEM CHEM PHYS, 13(37), 16861-16866.
- A graph-theoretical model for ballistic conduction in single-molecule conductors. Pure and Applied Chemistry, 83(8), 1515-1528.
- Cubic polyhedral Ramanujan graphs with face size no larger than six. Journal of Mathematical Chemistry, 49(4), 843-858.
- Non-IPR fullerenes with properly closed shells.. Phys Chem Chem Phys, 12(44), 14822-14826.
- Aromatization of fulvene by complexation with lithium.. Org Lett, 12(21), 4880-4883.
- Investigating the threshold of aromaticity and antiaromaticity by variation of nuclear charge.. J Phys Chem A, 114(39), 10742-10749.
- Mobility of 'N-loops': bodies cyclically connected by intersecting revolute hinges. P R SOC A, 466(2113), 63-77.
- Aromaticity and ring currents in ferrocene and two isomeric sandwich complexes. Journal of Organometallic Chemistry.
- HOMO-LUMO Maps for Chemical Graphs. MATCH-COMMUN MATH CO, 64(2), 373-390.
- Cubic polyhedral Ramanujan graphs with face size no larger than six. Journal of Mathematical Chemistry, 1-16.
- HOMO-LUMO Maps for Fullerenes. ACTA CHIM SLOV, 57(3), 513-517.
- Patterns of Ring Current in Coronene Isomers. ACTA CHIM SLOV, 57(3), 507-512.
- Aromaticity of substituted fulvene derivatives: Substituent-dependent ring currents. Physical Chemistry Chemical Physics, 12(36), 10740-10745.
- The chemical roots of the matching polynomial. PHYS CHEM CHEM PHYS, 12(20), 5295-5306.
- Counterexamples to a conjecture of Dias on eigenvalues of chemical graphs. MATCH-COMMUN MATH CO, 63(3), 727-736.
- (Not) an Extra Constitutional Isomer of Benzene. MATCH-COMMUN MATH CO, 63(2), 333-346.
- Conduction in graphenes.. J Chem Phys, 131(24), 244110.
- Double aromaticity and ring currents in open-shell systems. CHEM PHYS LETT, 483(4-6), 193-197.
- Double Aromaticity in "Boron Toroids". J PHYS CHEM C, 113(35), 15569-15575.
- A selection rule for molecular conduction.. J Chem Phys, 131(4), 044104.
- Double aromaticity and ring currents in all-carbon rings.. Chemistry, 15(28), 6964-6972.
- Fragment analysis of single-molecule conduction.. J Chem Phys, 130(17), 174708.
- Packing efficiency of small silica particles on large latex particles: a facile route to colloidal nanocomposites.. Langmuir, 25(9), 5339-5347.
- When is a symmetric pin-jointed framework isostatic?. INT J SOLIDS STRUCT, 46(3-4), 762-773.
- Comparison of ring currents evaluated consistently at density functional and Hartree-Fock levels. MOL PHYS, 107(23-24), 2591-2600.
- The symmetries of cubic polyhedral graphs with face size no larger than 6. MATCH-COMMUN MATH CO, 61(3), 589-602.
- Direct Evaluation of Cyclic Contributions to the pi Energy of Conjugated Hydrocarbons from Strongly Localized Zero-Order Pictures. J PHYS CHEM A, 112(50), 13203-13214.
- Stacked-ring aromaticity: an orbital model.. Org Lett, 10(24), 5573-5576.
- Experimental and theoretical characterization of the hexaazidophosphate(V) ion.. Inorg Chem, 47(24), 12004-12009.
- A symmetry treatment of Danzerian rigidity for circle packing. P R SOC A, 464(2100), 3237-3254.
- Equiconducting molecular conductors. CHEM PHYS LETT, 465(1-3), 142-146.
- An analytical model for steady-state currents in conjugated systems. CHEM PHYS LETT, 459(1-6), 198-202.
- Evidence from current-density mapping for sigma-delocalisation in the aromatic hexaiodobenzene cation. TETRAHEDRON LETT, 49(8), 1421-1424.
- Ring-current aromaticity in open-shell systems. CHEM PHYS LETT, 450(4-6), 431-436.
- Investigation of induced currents in cyclic forms of ortho-acylphenols and lithium analogues: does the lithium cation contribute to aromatic pi-electron delocalisation?. PHYS CHEM CHEM PHYS, 10(46), 6979-6985.
- Aromaticity of planar Si-6 rings in silicon-lithium clusters. MOL PHYS, 106(14), 1803-1811.
- Correlation of delocalization indices and current-density maps in polycyclic aromatic hydrocarbons. CHEM-EUR J, 14(10), 3093-3099.
- Aromaticity of ring carbo-mers of [N]annulenes and [N]cycloalkanes. PHYS CHEM CHEM PHYS, 10(7), 957-964.
- Ipsocentric ring currents in density functional theory. CHEM PHYS LETT, 449(4-6), 347-353.
- Nonbonding Orbitals in Fullerenes: Nuts and Cores in Singular Polyhedral Graphs.. ChemInform, 38(49).
- Independence number and fullerene stability. CHEM PHYS LETT, 448(1-3), 75-82.
- The undecakisicosahedral group and a 3-regular carbon network of genus 26. J MATH CHEM, 42(3), 617-644.
- Nonbonding orbitals in fullerenes: Nuts and cores in singular polyhedral graphs. J CHEM INF MODEL, 47(5), 1763-1775.
- The ring current in cyclopropane. THEOR CHEM ACC, 118(1), 123-127.
- Induced Currents and Electron Counting in Aromatic Boron Wheels: B2-8 and B-9.. ChemInform, 38(24).
- Patterns of counter-rotating ring currents in two valence isomers of corazulene. POL J CHEM, 81(5-6), 653-662.
- Mellitic trianhydride, C12O9: the aromatic oxide of carbon.. J Chem Inf Model, 47(3), 905-908.
- Induced currents and electron counting in aromatic boron wheels: B8(2-) and B9-).. Inorg Chem, 46(7), 2892-2897.
- Designing Paramagnetic Circulenes. Angewandte Chemie, 119(11), 1921-1924.
- Symmetry conditions and finite mechanisms. J MECH MATER STRUCT, 2(2), 293-301.
- Structural and electronic properties of the fullerene isomers of Si38: A systematic theoretical study. Physical Review B - Condensed Matter and Materials Physics, 75(15).
- Evaluating the cyclic pi-electron delocalization energy through a double cut of conjugated rings. NEW J CHEM, 31(11), 1918-1927.
- FuiGui: A graphical user interface for investigating conjectures about fullerenes. MATCH-COMMUN MATH CO, 58(2), 403-422.
- Recent results in constrained packing of equal circles on a sphere. MATCH-COMMUN MATH CO, 58(2), 461-479.
- Backtracking to compute the closed-shell independence number of a fullerene. MATCH-COMMUN MATH CO, 58(2), 385-401.
- Designing paramagnetic circulenes. ANGEW CHEM INT EDIT, 46(11), 1889-1892.
- On the lack of ring-current aromaticity of (heteroatom) [N]radialenes and their dianions. CHEM-EUR J, 13(1), 269-276.
- The phenalenyl motf: A magnetic chameleon. CHEM-EUR J, 13(8), 2201-2207.
- Vertex spirals in fullerenes and their implications for nomenclature of fullerene derivatives.. Chemistry, 13(8), 2208-2217.
- Packing of twinned circles on a sphere. P R SOC A, 462(2076), 3733-3747.
- Full spectral decomposition of ring currents. J PHYS CHEM A, 110(47), 12882-12886.
- Cyclic O-4(2+): metastable and aromatic. MOL PHYS, 104(20-21), 3161-3165.
- Growing fullerenes from seed: Growth transformations of fullerene polyhedra. CHEM PHYS LETT, 428(4-6), 386-393.
- Super-delocalized valence isomer of coronene. J ORG CHEM, 71(18), 6840-6845.
- A classification scheme for chiral tetrahedra. CR CHIM, 9(9), 1203-1208.
- Geometric localisation in Mobius pi systems. CHEM PHYS LETT, 427(1-3), 221-224.
- Ring currents in tangentially p-p bonded sigma-aromatic systems.. J Org Chem, 71(17), 6459-6467.
- The origin of the ring current in the all-metal aromatic, Al-4(2-). PHYS CHEM CHEM PHYS, 8(29), 3383-3386.
- Roger Taylor - Obituary. CR CHIM, 9(7-8), 861-861.
- Efficient mapping of ring currents in fullerenes and other curved carbon networks. CR CHIM, 9(7-8), 1085-1093.
- Designing ring-current patterns: [10,5]-coronene, a circulene with inverted rim and hub currents. J PHYS CHEM A, 110(23), 7447-7452.
- H-1 and C-13 NMR assignments of the three dicyclopenta-fused pyrene congeners. TETRAHEDRON, 62(23), 5510-5518.
- Aromaticity rules for cycles with arbitrary numbers of half-twists.. Phys Chem Chem Phys, 8(15), 1775-1777.
- Persistence of paratropic ring currents in nonplanar, tub-shaped geometries of 1,3,5,7-cyclooctatetraene. ORG LETT, 8(7), 1255-1258.
- The shell structure of pi ring currents in the expanded porphyrin amethyrin. ORG BIOMOL CHEM, 4(12), 2473-2476.
- Ring currents in the porphyrins: pi shielding, delocalisation pathways and the central cation. ORG BIOMOL CHEM, 3(22), 4053-4059.
- Rare-gas insertion compounds of perfluorobenzene: Aromaticity of some unstable species. J CHEM PHYS, 123(17).
- Favorable entropy of aromatic clusters in thermophilic proteins. J PHYS CHEM B, 109(38), 18184-18188.
- A symmetry-extended mobility rule. MECH MACH THEORY, 40(9), 1002-1014.
- Restricted rotation in (phenylpyrrolidino)fullerene derivatives. EUR J ORG CHEM(17), 3766-3774.
- A symmetry analysis of mechanisms in rotating rings of tetrahedra. P ROY SOC A-MATH PHY, 461(2058), 1829-1846.
- Aromaticity of anthranil and its isomers, 1,2-benzisoxazole and benzoxazole. TETRAHEDRON LETT, 46(23), 4077-4080.
- sigma-Aromaticity in H-3(+) and Li-3(+): Insights from ring-current maps. CHEM PHYS LETT, 407(4-6), 391-396.
- Electric-field perturbations of ring currents in pi systems. CHEM PHYS LETT, 405(1-3), 136-141.
- A unified orbital model of delocalised and localised currents in monocycles, from annulenes to azabora-heterocycles.. Chemistry, 11(4), 1257-1266.
- Computational Quantum Chemistry II - The Group Theory Calculator. Computational Quantum Chemistry II - The Group Theory Calculator.
- Ring-current signatures in shielding-density maps. CHEM PHYS LETT, 401(1-3), 164-169.
- Angular momentum and spectral decomposition of ring currents: Aromaticity and the annulene model. Structure and Bonding, 115, 57-79.
- Packing regular triplets of circles on a sphere. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 461(2060), 2355-2367.
- The electronic structure of inorganic benzenes: Valence bond and ring-current descriptions. Inorganic Chemistry, 44(15), 5266-5272.
- Is there a "most chiral tetrahedron"?. CHEM-EUR J, 10(24), 6575-6580.
- Non-linear ring currents: effect of strong magnetic fields on pi-electron circulation. CHEM PHYS LETT, 400(1-3), 213-220.
- Double-link expandohedra: a mechanical model for expansion of a virus. P ROY SOC LOND A MAT, 460(2051), 3191-3202.
- Current density, chemical shifts and aromaticity.. Magn Reson Chem, 42 Spec no, S68-S78.
- Zigzags, Railroads, and Knots in Fullerenes.. ChemInform, 35(39).
- Ipsocentric and allocentric methods of mapping induced current density. CHEM PHYS LETT, 396(1-3), 174-181.
- Aromaticity of organic heterocyclothiazenes and analogues.. J Am Chem Soc, 126(36), 11202-11212.
- Zigzags, railroads, and knots in fullerenes. J CHEM INF COMP SCI, 44(4), 1282-1293.
- Addition patterns in carbon allotropes: independence numbers and d-codes in the Klein and related graphs.. J Chem Inf Comput Sci, 44(4), 1314-1323.
- The tetrakisoctahedral group of the Dyck graph and its molecular realization. MOL PHYS, 102(11-12), 1149-1163.
- Cyclopent[b,c]acenaphthylene: An elusive isomer of pyracylene with the ring currents of an annelated pentalene. PHYS CHEM CHEM PHYS, 6(9), 2033-2039.
- Ring Currents in Large [4n + 2]-Annulenes. ChemInform, 35(16).
- Ring currents as probes of the aromaticity of inorganic monocycles: P5-As5-S2N2, S3N3-, S4N3+, S4N42+, S5N5+S42+ and Se-4(2+). CHEM-EUR J, 10(4), 940-950.
- Design and synthesis of multi-component 18 pi annulenic fluorofullerene ensembles suitable for donor-acceptor applications. ORG BIOMOL CHEM, 2(3), 319-329.
- A Catalogue of Growth Transformations of Fullerene Polyhedra.. ChemInform, 35(5).
- A class of expandable polyhedral structures. INT J SOLIDS STRUCT, 41(3-4), 1119-1137.
- Aromaticity, polarisability and ring current. CHEM PHYS LETT, 383(5-6), 507-511.
- Symmetric powers of generalized combinations of representations in point group theory. MOL PHYS, 102(1), 131-136.
- Diamagnetic and paramagnetic ring currents in expanded porphyrins.. Org Biomol Chem, 2(1), 34-37.
- Which pi-clamped conjugated monocycles exhibit ring currents?. ORG BIOMOL CHEM, 2(9), 1281-1286.
- A parity rule for ring currents in pi-clamped monocycles. PHYS CHEM CHEM PHYS, 6(21), 4921-4923.
- A diatropic ring current in a fluorofullerene trannulene. CHEM COMMUN(24), 3042-3043.
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- ChemInform Abstract: Structures and Energetics of Dimeric Fullerene and Fullerene Oxide Derivatives.. ChemInform, 29(4), no-no.
- ChemInform Abstract: Energetics of C20 and C22 Fullerene and Near-Fullerene Carbon Cages. ChemInform, 29(1), no-no.
- ChemInform Abstract: Structural Parallels in Hydrogenated and Fluorinated (60)- and (70)- Fullerenes.. ChemInform, 28(27), no-no.
- ChemInform Abstract: C62: Theoretical Evidence for a Nonclassical Fullerene with a Heptagonal Ring. ChemInform, 28(2), no-no.
- ChemInform Abstract: Electronic and Steric Factors in the Stability of Proto-Fullerene Hydrocarbons. ChemInform, 27(41), no-no.
- ChemInform Abstract: Electronic and Steric Factors in the Stability of a Protofullerene Framework: Indacenoid Isomers of C30H12. ChemInform, 27(4), no-no.
- ChemInform Abstract: Closed-Shell Carbon Frameworks: Leapfrog Fullerenes and Decorated Spheriphane Hydrocarbons. ChemInform, 25(30), no-no.
- ChemInform Abstract: Systematics of Fullerenes and Related Clusters. ChemInform, 24(49), no-no.
- ChemInform Abstract: A Prediction of the Structure of C60H36.. ChemInform, 24(44), no-no.
- ChemInform Abstract: Temperature-Independent Paramagnetism in Closed-Shell Oxoanions of First-Row Transition Metals.. ChemInform, 24(37), no-no.
- ChemInform Abstract: Is Aromaticity a Useful Concept for C60 and its Derivatives? Aromatisation of C60 by Regioselective Addition. ChemInform, 24(22), no-no.
- ChemInform Abstract: Three Candidates for the Structure of C84. ChemInform, 22(38), no-no.
- Partitioning Hückel–London Currents into Cycle Contributions. Chemistry, 3(4), 1138-1156.
Chapters
- Mobility in Symmetry-Regular Bar-and-Joint Frameworks, Rigidity and Symmetry (pp. 117-130). Springer New York
- S5 graphs as model systems for icosahedral Jahn–Teller problems, Highlights in Theoretical Chemistry (pp. 125-134). Springer Berlin Heidelberg
- Mobility in symmetry-regular bar-and-joint frameworks, Fields Institute Communications (pp. 117-130).
- The Estrada Index and Fullerene Isomerism, The Mathematics and Topology of Fullerenes (pp. 265-280). Springer Netherlands
- Mapping the Global Ring Currents in Porphyrins and Chlorins, Chlorophylls and Bacteriochlorophylls (pp. 337-347).
- Operating instructions for the Group Theory Calculator, Computational Quantum Chemistry II (pp. 1-28). Elsevier
- Decorations of orbits using local functions, Computational Quantum Chemistry II (pp. 67-131). Elsevier
- Geometry, orbits and decorations, Computational Quantum Chemistry II (pp. 29-66). Elsevier
- Symmetrized powers and their applications, Computational Quantum Chemistry II (pp. 133-149). Elsevier
- Chemical Graph Theory of Fullerenes, From Chemical Topology to Three-Dimensional Geometry (pp. 237-262).
- Symmetry Analysis of the Double Banana and Related Indeterminate Structures, Solid Mechanics and Its Applications (pp. 91-100). Springer Netherlands
- A model for the geometries of Van der Waals complexes, Optical, Electric and Magnetic Properties of Molecules (pp. 199-206). Elsevier
- RELATION OF THE ELECTRIC FIELD AT A NUCLEUS TO OTHER MOLECULAR PROPERTIES, Optical, Electric and Magnetic Properties of Molecules (pp. 137-148). Elsevier
- ISOMERISATIONS OF THE FULLERENES, The Fullerenes (pp. 97-112). Elsevier
- ANIONIC POLARISABILITY IN HALIDES AND CHALCOGENIDES, Quantum Mechanical Cluster Calculations in Solid State Studies (pp. 89-116). WORLD SCIENTIFIC
Conference proceedings papers
- Visible Mie scattering from hollow silica particles with particulate shells. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 248
- On nut and core singular fullerenes. DISCRETE MATHEMATICS, Vol. 308(2-3) (pp 267-276)
- Aromaticity, pi-electron delocalization, and ring currents. PURE AND APPLIED CHEMISTRY, Vol. 79(6) (pp 969-979)
- Molecular currents and aromaticity. COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING VOL 1, Vol. 963 (pp 47-53)
- Energies of graphs and molecules. COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B, Vol. 2 (pp 517-520)
- 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)
- Study of the Si fullerene cage isomers. Second Conference on Microelectronics, Microsystems and Nanotechnology, Vol. 10 (pp 117-120)
- Frontier-orbital ring currents and the annulene analogy. POLYCYCLIC AROMATIC COMPOUNDS, Vol. 24(4-5) (pp 353-366)
- Aromaticity and antiaromaticity of LixAl4 clusters: Ring current patterns versus electron counting. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 6(2) (pp 285-288)
- 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)
- On the orbital analysis of magnetic properties. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 6(2) (pp 261-272)
- Ring currents in large [4n+2]-annulenes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 6(2) (pp 277-284)
- Version of zones and zigzag structure in icosahedral fullerenes and icosadeltahedra. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, Vol. 43(2) (pp 595-599)
- Symmetry aspects of distortivity in pi systems. ADVANCES IN QUANTUM CHEMISTRY, VOL 44, Vol. 44 (pp 219-237)
- 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)
- Inorganic nanotubes and fullerenes - Structure and properties of hypothetical phosphorus fullerenes. EUROPEAN PHYSICAL JOURNAL D, Vol. 16(1-3) (pp 341-343)
- Facts and conjectures about fullerene graphs: Leapfrog, cylinder and Ramanujan fullerenes. ALGEBRAIC COMBINATORICS AND APPLICATIONS (pp 134-146)
- Fullerenes as tilings of surfaces. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, Vol. 40(3) (pp 550-558)
- Eigenvalues of Huckel systems of equivalent points. DISCRETE MATHEMATICS, Vol. 212(1-2) (pp 75-90)
- Structure and dynamics of endohedral fullerenes. ELECTRONIC PROPERTIES OF NOVEL MATERIALS-MOLECULAR NANOSTRUCTURES, Vol. 544 (pp 131-134)
- Models of fullerene reactivity. RECENT ADVANCES IN THE CHEMISTRY AND PHYSICS OF FULLERENES AND RELATED MATERIAL, VOL 7, Vol. 99(12) (pp 693-700)
- Homonuclear bonds in BN clusters?. ELECTRONIC PROPERTIES OF NOVEL MATERIALS - SCIENCE AND TECHNOLOGY OF MOLECULAR NANOSTRUCTURES, Vol. 486 (pp 170-174)
- 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)
- The isomer problem for fullerene derivatives: Structural proposals for C70H36. SYNTHETIC METALS, Vol. 77(1-3) (pp 97-101)
- Structural proposals for C70H36+. FULLERENE SCIENCE AND TECHNOLOGY, Vol. 4(3) (pp 369-384)
- 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)
- CLOSED-SHELL CARBON FRAMEWORKS - LEAPFROG FULLERENES AND DECORATED SPHERIPHANE HYDROCARBONS. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, Vol. 34(2) (pp 264-269)
- Molecular Graph Eigenvectors for Molecular Coordinates.. Graph Drawing, Vol. 894 (pp 282-285)
- 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)
- Competing factors in fullerene stability. PHYSICS AND CHEMISTRY OF THE FULLERENES, Vol. 443 (pp 41-62)
- 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)
- 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)
- On Graphs Isomorphic with Their Conduction Graph. Match Communications in Mathematical and in Computer Chemistry, 93(2), 379-413.
- Teaching interests
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Physical & Theoretical Chemistry; Mathematics; Physics
- Teaching activities
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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
- Atoms and the periodic table (Level 1)