Emeritus Professor Patrick W. Fowler, FRS
FRS
School of Mathematical and Physical Sciences
Emeritus Professor of Theoretical Chemistry
p.w.fowler@sheffield.ac.uk
+44 114 222 9538
+44 114 222 9538
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
-
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 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
-
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.
- Packing of regular tetrahedral quartets of circles on a sphere. P ROY SOC LOND A MAT, 459(2039), 2847-2859.
- A catalogue of growth transformations of fullerene polyhedra. J CHEM INF COMP SCI, 43(6), 1837-1843.
- Local softness versus local density of states as reactivity index. J PHYS CHEM A, 107(35), 6837-6842.
- A Catalogue of Isomerization Transformations of Fullerene Polyhedra.. ChemInform, 34(35).
- Perimeter effects on ring currents in polycyclic aromatic hydrocarbons: Circumcoronene and two hexabenzocoronenes. CHEM-EUR J, 9(13), 2974-2981.
- The Energies of Some Isomers of C60F8: The Use of Experimental and Theoretical Considerations to Limit Candidate Structures.. ChemInform, 34(24).
- Version of Zones and Zigzag Structure in Icosahedral Fullerenes and Icosadeltahedra.. ChemInform, 34(21).
- The four-electron diamagnetic ring current of porphycene.. Org Biomol Chem, 1(10), 1785-1789.
- Catalogue of isomerization transformations of fullerene polyhedra. J CHEM INF COMP SCI, 43(3), 917-927.
- Ring-current aromaticity in triplet states of 4n pi electron monocycles. CHEM PHYS LETT, 371(5-6), 719-723.
- Paratropic ring currents in cubane. CHEM PHYS LETT, 371(3-4), 276-283.
- The energies of some isomers of C60F8: the use of experimental and theoretical considerations to limit candidate structures.. Org Biomol Chem, 1(6), 1061-1066.
- The diatropic sigma ring currents of [pi2s + pi2s + pi2s] pericyclic transition states.. Chem Commun (Camb)(6), 748-749.
- Trimerization of ethyne: Growth and evolution of ring currents in the formation of the benzene ring. J PHYS CHEM A, 107(11), 1867-1871.
- Structure and bonding in B6(-) and B6: Planarity and antiaromaticity. J PHYS CHEM A, 107(9), 1359-1369.
- Topological rotational strengths as chirality descriptors for fullerenes. CHEM-EUR J, 9(3), 644-651.
- A note on the smallest eigenvalue of fullerenes. MATCH-COMMUN MATH CO(48), 37-48.
- Complexity, spanning trees and relative energies in fullerene isomers. MATCH-COMMUN MATH CO(48), 87-96.
- Ring currents that survive bond alternation in constrained 8 pi and 6 pi monocycles. CHEM PHYS LETT, 367(3-4), 468-474.
- Any scalene triangle is the most chiral triangle. HELV CHIM ACTA, 86(5), 1728-1740.
- A transferable representation of the induced multipoles in ionic crystals. MOL PHYS, 100(24), 3847-3865.
- Constructing fullerene graphs from their eigenvalues and angles. LINEAR ALGEBRA APPL, 356, 37-56.
- Nuclear quadrupole coupling of O-17 and S-33 in ionic solids: Invalidation of the Sternheimer model by short-range corrections. J PHYS CHEM B, 106(40), 10342-10348.
- Pseudo-pi currents: rapid and accurate visualisation of ring currents in conjugated hydrocarbons. CHEM PHYS LETT, 364(3-4), 259-266.
- From circle packing to covering on a sphere with antipodal constraints. P ROY SOC LOND A MAT, 458(2025), 2275-2287.
- A simple model for counter-rotating ring currents in [n]circulenes. CHEM PHYS LETT, 363(1-2), 64-72.
- C-13 NMR patterns of C36H2x fullerene hydrides. CHEM PHYS LETT, 361(5-6), 405-410.
- Current densities of localized and delocalized electrons in molecules. J PHYS CHEM A, 106(30), 7048-7056.
- Symmetry and states of self-stress in triangulated toroidal frames. INT J SOLIDS STRUCT, 39(17), 4385-4393.
- Control of the diatropic pi ring current in strained benzenes: effects of annelation with cyclopropa, cyclobuta, and cyclobutadieno clamping groups.. J Org Chem, 67(14), 4753-4758.
- Ring current and electron delocalisation in an all-metal cluster, Al-4(2-). CHEM PHYS LETT, 359(5-6), 530-536.
- Ring current patterns in annelated bicyclic polyenes. J PHYS CHEM A, 106(23), 5703-5708.
- Ring current patterns in annelated bicyclic polyenes.. J PHYS CHEM B, 106(23), 12A-12A.
- Resistance distances in fullerene graphs. CROAT CHEM ACTA, 75(2), 401-408.
- A pentagon-proximity model for local aromaticity in fullerenes and nanotubes. J PHYS CHEM A, 106(20), 5128-5135.
- Paratropic Delocalized Ring Currents in Flattened Cyclooctatetraene Systems with Bond Alternation. Angewandte Chemie, 114(9), 1628-1630.
- Structure, ring currents and magnetic properties of 12b, 12d, 12f-triaza-12c, 12e, 12g-tribora-coronene. CHEM PHYS LETT, 355(5-6), 471-477.
- Electronic structure of polyhedral carbon cages consisting of hexagons and triangles. PHYS REV B, 65(11).
- Ring currents in a proposed system containing planar hexacoordinate carbon, CB(2-)(6).. Chemistry, 8(5), 1068-1073.
- Selection rules for ring currents in radial pi systems: trannulene substructures in hydrogenated fullerene cages. J CHEM SOC PERK T 2(4), 723-727.
- Ring currents in the porphyrins: a four-orbital model.. Chemphyschem, 3(1), 114-116.
- Huckel spectra of Mobius pi systems. PHYS CHEM CHEM PHYS, 4(13), 2878-2883.
- Some cycloadditions of dienes with C60F18: structures and relative stabilities derived from theoretical calculation. J CHEM SOC PERK T 2(10), 1718-1721.
- Isolation and characterisation of symmetrical C60Me6, C60Me5Cl and C60Me5O2OH, together with unsymmetrical C60Me5O3H, C60Me5OOH, C60Me4PhO2OH, and C60Me12; fragmentation of methylfullerenols to C-58. J CHEM SOC PERK T 2(1), 53-58.
- Local and global paratropic and diatropic ring currents in pyrene and its cyclopenta-fused congeners. EUR J ORG CHEM(1), 163-169.
- Substituent effects on induced current densities in penta- and heptafulvenes. J CHEM SOC PERK T 2(3), 502-507.
- Reaction of C60F18 with diethyl bromomalonate: diversion of the Bingel reaction and formation of the first 18 pi annulenic fullerene. J CHEM SOC PERK T 2(1), 41-46.
- Symmetry and distortive pi-electrons in two- and three-dimensional conjugated systems. PHYS CHEM CHEM PHYS, 4(7), 1105-1113.
- Paratropic delocalized ring currents in flattened cyclooctatetraene systems with bond alternation. ANGEW CHEM INT EDIT, 41(9), 1558-1560.
- Survival and extinction of delocalized ring currents in clamped benzenes.. Chem Commun (Camb)(22), 2386-2387.
- Four- and two-electron rules for diatropic and paratropic ring currents in monocyclic pi systems.. Chem Commun (Camb)(21), 2220-2221.
- Topological coordinates for carbon nanostructures. AIP Conference Proceedings.
- Patterns of ring currents in conjugated molecules: A few-electron model based on orbital contributions. J PHYS CHEM A, 105(41), 9553-9562.
- Cahn-Ingold-Prelog descriptors of absolute configuration for carbon cages. CHEM-EUR J, 7(18), 3985-3991.
- C-6h-Hexa-azahexaborine, [(CH)BN](6): structure and magnetic properties of a proposed 18-electron aromatic ring. PHYS CHEM CHEM PHYS, 3(18), 3920-3923.
- Complete bond force fields for trivalent and deltahedral cages: Group theory and applications to cubane, closo-dodecaborane, and buckminsterfullerene. J PHYS CHEM A, 105(36), 8284-8295.
- Topological coordinates for toroidal structures. CHEM PHYS LETT, 342(3-4), 369-374.
- Polyenes with maximum HOMO-LUMO gap. CHEM PHYS LETT, 342(1-2), 105-112.
- Unconventional ring currents in an 'all-metal aromatic', Al-4(2-). CHEM PHYS LETT, 342(1-2), 85-90.
- Distance matrices, Wiener indices, and related invariants of fullerenes. J PHYS CHEM A, 105(25), 6232-6242.
- ChemInform Abstract: Spiral Codes and Goldberg Representations of Icosahedral Fullerenes and Octahedral Analogues.. ChemInform, 32(20), no-no.
- Short-range contributions to the polarization of cations. J PHYS CHEM A, 105(16), 4136-4142.
- ChemInform Abstract: Leapfrog Fullerenes, Hueckel Bond Order and Kekule Structures.. ChemInform, 32(16), no-no.
- Buchbesprechung: Chemical Topology. Applications and Techniques. Mathematical Chemistry Series, Vol. 6. Herausgegeben von Daniel Bonchev und Dennis H. Rouvray.. Angewandte Chemie, 113(7), 1356-1356.
- Stabilisation of pentagon adjacencies in the lower fullerenes by functionalisation. J CHEM SOC PERK T 2(4), 487-490.
- Isolation and characterisation of bis(oxahomo)fullerene derivatives of C60F18. J CHEM SOC PERK T 2(4), 550-556.
- Allowed boundary sequences for fused polycyclic patches and related algorithmic problems. J CHEM INF COMP SCI, 41(2), 300-308.
- Codes in platonic, Archimedean, Catalan, and related polyhedra: a model for maximum addition patterns in chemical cages.. J Chem Inf Comput Sci, 41(2), 376-386.
- Isomers of C-70 dimer. J PHYS CHEM A, 105(7), 1140-1143.
- Book Review: Chemical Topology. Applications and Techniques. (Mathematical Chemistry Series, Vol. 6.) Edited by Daniel Bonchev and Dennis H. Rouvray.. Angewandte Chemie International Edition, 40(3), 628-628.
- ChemInform Abstract: Pentaheptite Modifications of the Graphite Sheet.. ChemInform, 32(5), no-no.
- Gegenläufige Ringströme in Coronen und Corannulen. Angewandte Chemie, 113(2), 375-379.
- Overlap-model and ab initio cluster calculations of ion properties in distorted environments. CHEM PHYS LETT, 333(5), 403-412.
- Counter-Rotating Ring Currents in Coronene and Corannulene We are grateful for a travel grant from the Council for Chemical Sciences of the Netherlands Organization for Scientific Research (CW-NWO) and the British Council. . Angew Chem Int Ed Engl, 40(2), 362-366.
- Visualisation of counter-rotating ring currents in kekulene. CHEM COMMUN(7), 659-660.
- Leapfrog fullerenes, Huckel bond order and Kekule structures. J CHEM SOC PERK T 2(1), 18-22.
- Regioselectivity in radical reactions of C-60 derivatives. J CHEM SOC PERK T 2(5), 821-823.
- Mapping the modification of ring currents induced by cyclopenta-fusion on a naphthalene core. J CHEM SOC PERK T 2(7), 1058-1065.
- Addition patterns, codes and contact graphs for fullerene derivatives.. J Mol Graph Model, 19(2), 199-204.
- Spiral codes and Goldberg representations of icosahedral fullerenes and octahedral analogues.. J Chem Inf Comput Sci, 41(1), 108-111.
- Chemical versus steric frustration in boron nitride heterofullerene polyhedra. CHEM PHYS LETT, 332(1-2), 43-50.
- Materials science - A stable non-classical metallofullerene family. NATURE, 408(6811), 427-428.
- The encapsulation of trimetallic nitride clusters in fullerene cages. AIP Conference Proceedings.
- Pentaheptite modifications of the graphite sheet. J CHEM INF COMP SCI, 40(6), 1325-1332.
- Competition between even and odd fullerenes: C-118, C-119, and C-120. J PHYS CHEM A, 104(42), 9625-9629.
- Dipole-induced-dipole polarizabilities of symmetric clusters. MOL PHYS, 98(18), 1391-1407.
- Rotational spectra of the less common isotopomers, electric dipole moment and the double minimum inversion potential of H2O center dot center dot center dot HCl. J PHYS CHEM A, 104(30), 6970-6978.
- Ring currents in six-membered heterocycles: the diazaborinines (CH)(2)B2N2. MOL PHYS, 98(14), 945-953.
- C-13 NMR patterns of odd-numbered C-119 fullerenes. J PHYS CHEM A, 104(17), 3865-3868.
- Anisotropic dipole polarizabilities and quadrupole moments of open-shell atoms and ions: O, F, S, Cl, Se, Br and isoelectronic systems. MOL PHYS, 98(7), 453-463.
- A symmetry extension of Maxwell's rule for rigidity of frames. INT J SOLIDS STRUCT, 37(12), 1793-1804.
- The electronic structure of polyhex carbon tori. J CHEM PHYS, 112(9), 4271-4278.
- Geometry and binding strength of a pi-type hydrogen-bonded complex of ethene and hydrogen bromide determined by rotational spectroscopy. COORDIN CHEM REV, 197, 231-247.
- Modelling the C-13 NMR chemical shifts of C-84 fullerenes. CHEM PHYS LETT, 316(5-6), 373-380.
- Anisotropie dipole polarizabilities and quadrupole moments of open-shell atoms and ions: O, F, S, Cl, Se, Br and isoelectronic systems. Molecular Physics, 98(7), 453-463.
- C60F18O, the first characterised intramolecular fullerene ether. CHEM COMMUN(14), 1325-1326.
- Isolation and characterisation of two oxahomofullerene derivatives of C60F18. J CHEM SOC PERK T 2(11), 2212-2216.
- A census of nanotube caps. CHEM PHYS LETT, 315(5-6), 335-347.
- Transition from circle packing to covering on a sphere: the odd case of 13 circles. P ROY SOC LOND A MAT, 455(1992), 4131-4143.
- Overlap model and ab initio cluster calculations of polarisabilities of ions in solids. CHEM PHYS LETT, 314(1-2), 158-167.
- A tight-binding treatment for C-13 NMR spectra of fullerenes. J PHYS CHEM A, 103(43), 8738-8746.
- Valencies of a small fullerene: structures and energetics of C24H2m. CHEM PHYS LETT, 312(2-4), 77-84.
- Independent sets and the prediction of addition patterns for higher fullerenes. J CHEM SOC PERK T 2(10), 2023-2027.
- N-14 electric field gradient in trimethylamine complexes as a diagnostic for formation of ion pairs. CHEM PHYS LETT, 309(5-6), 463-470.
- Dipole and quadrupole polarization in ionic systems: Ab initio studies. J CHEM PHYS, 111(5), 2038-2049.
- Geometry, strength of binding and Br-2 charge redistribution in the complex OC center dot center dot center dot Br-2 determined by rotational spectroscopy. MOL PHYS, 97(1-2), 159-166.
- A group-theoretical bound for the number of main eigenvalues of a graph. J CHEM INF COMP SCI, 39(4), 638-641.
- Pentagon adjacency as a determinant of fullerene stability. PHYS CHEM CHEM PHYS, 1(12), 2913-2918.
- Models of environmental effects on anion polarizability. MOL PHYS, 96(10), 1457-1467.
- Electric and magnetic properties of hexaethynylbenzene. MOL PHYS, 96(7), 1099-1108.
- Symmetry extensions of Euler's polyhedral theorem and the band theory of solids. J CHEM PHYS, 110(14), 6916-6926.
- C-36: The best fullerene for covalent bonding. J AM CHEM SOC, 121(13), 3218-3219.
- Structural and energetic parallels between hydrogenated and fluorinated fullerenes: C36X6. J CHEM SOC PERK T 2(4), 707-711.
- C-36, a hexavalent building block for fullerene compounds and solids. CHEM PHYS LETT, 300(3-4), 369-378.
- Pentagonal rings and nitrogen excess in fullerene-based BN cages and nanotube caps. CHEM PHYS LETT, 299(5), 359-367.
- Application of density functional theory to calculation of in-crystal anionic polarizability. CHEM PHYS LETT, 299(1), 51-56.
- C-36: from dimer to bulk. SOLID STATE COMMUN, 111(1), 19-22.
- A model for pathways of radical addition to fullerenes. CHEM COMMUN(23), 2357-2358.
- The heptakisoctahedral group and its relevance to carbon allotropes with negative curvature. J MATH CHEM, 26(1), 101-123.
- Electronic structure of small fullerenes: Evidence for the high stability of C-32. PHYS REV LETT, 81(24), 5378-5381.
- Environmental effects on anion polarizability: Variation with lattice parameter and coordination number. J PHYS CHEM A, 102(43), 8377-8385.
- Enumeration of fullerene derivatives C70Xm of given symmetries. J CHEM SOC FARADAY T, 94(19), 2883-2887.
- New non-spiral fullerenes from old: Generalised truncations of isolated-pentagon-triple carbon cages. MATCH-COMMUN MATH CO(38), 7-17.
- Distributed-gauge calculations of current density maps, magnetizabilities, and shieldings for a series of neutral and dianionic fused tetracycles: Pyracylene (C14H8), acepleiadylene (C16H10), and dipleiadiene(C18H12). J PHYS CHEM A, 102(37), 7297-7302.
- Eigenvalue spectra of leapfrog polyhedra. J CHEM SOC FARADAY T, 94(17), 2509-2514.
- Vibrational signatures of fullerene oxides. J CHEM SOC FARADAY T, 94(16), 2287-2294.
- Structural predictions for the C-116 molecule. J PHYS CHEM A, 102(34), 6835-6841.
- Continuous chirality analysis of model Stone-Wales rearrangements in fullerenes. J PHYS CHEM B, 102(30), 5776-5784.
- C60Br24 as a chemical illustration of graph theoretical independence. J CHEM SOC PERK T 2(7), 1531-1533.
- The vibrational spectroscopy of C60H36: An experimental and theoretical study. CHEM PHYS, 232(1-2), 75-94.
- C60F18O: Isolation, spectroscopic characterisation and structural calculations. J CHEM SOC PERK T 2(6), 1319-1322.
- Spiral coding of leapfrog polyhedra. J CHEM INF COMP SCI, 38(3), 463-468.
- Eigenvalue relations for decorated trivalent polyhedra - Connections between the fullerenes and their fulleren-yne and spheriphane relatives. J CHEM SOC FARADAY T, 94(8), 1019-1027.
- Molecular anapole moments. PHYS REV LETT, 80(9), 1861-1864.
- A symmetrized Huckel analysis of carbon cages of I-h point group symmetry. J MATH CHEM, 23(3-4), 263-276.
- Systematic relationships between fullerenes without spirals. CHEM PHYS LETT, 278(4-6), 256-261.
- Magnetic properties of C-60 calculated by continuous transformation of the origin of the current density. CHEM PHYS LETT, 278(4-6), 251-255.
- Energetics of C-20 and C-22 fullerene and near-fullerene carbon cages. J PHYS CHEM A, 101(44), 8339-8344.
- Ab initio scaling of the second hyperpolarizabilities of carbon sages. J CHEM PHYS, 107(13), 5072-5075.
- Structures and energetics of dimeric fullerene and fullerene oxide derivatives. J CHEM SOC PERK T 2(10), 1901-1905.
- Dihedral fullerenes of threefold symmetry with and without face spirals. J CHEM SOC FARADAY T, 93(18), 3289-3294.
- Rotational spectrum of N-14(2)center dot center dot center dot(HCl)-Cl-35 and N-14(2)center dot center dot center dot(HCl)-Cl-37: electric field gradients at the nitrogen nuclei. CHEM PHYS LETT, 276(3-4), 202-209.
- Structure and spectroscopy of (HCN)(n) clusters: Cooperative and electronic delocalization effects in C-H center dot center dot center dot N hydrogen bonding - Comment. J CHEM PHYS, 107(3), 1030-1031.
- Fullerenes containing fused triples of pentagonal rings. J CHEM SOC FARADAY T, 93(13), 2255-2262.
- Ring currents and magnetic properties of the cyclopropenyl cation and isoelectronic triangular 2 pi electron systems. MOL PHYS, 91(3), 401-412.
- Boron-nitrogen analogues of the fullerenes: Electronic and structural properties. CHEM PHYS LETT, 268(5-6), 352-358.
- Non-bonding orbitals in graphite, carbon tubules, toroids and fullerenes. J CHEM SOC FARADAY T, 93(6), 1037-1043.
- Structural parallels in hydrogenated and fluorinated [60]- and [70]-fullerenes. J CHEM SOC PERK T 2(3), 419-423.
- Ring currents and aromaticity of monocyclic pi-electron systems C6H6, B3N3H6, B3O3H3, C3N3H3, C5H5-, C7H7+, C3N3F3, C6H3F3, and C6F6. J PHYS CHEM A, 101(7), 1409-1413.
- Fullerene graphs with more negative than positive eigenvalues: The exceptions that prove the rule of electron deficiency?. J CHEM SOC FARADAY T, 93(1), 1-3.
- C
60 F18 O: Isolation, spectroscopic characterisation and structural calculations. Journal of the Chemical Society. Perkin Transactions 2(7), 1319-1322.
- Energetics of fullerenes with octagonal rings. FULLERENE SCI TECHN, 5(4), 747-768.
- Symmetry generalisation of the Euler-Schlafli theorem for multi-shell polyhedra. J CHEM SOC FARADAY T, 92(24), 4877-4884.
- Homology groups, symmetry representations and polyhedral clusters. EUROPHYS LETT, 36(9), 645-649.
- A generalized Stone-Wales map: Energetics and isomerizations of C-40 carbon cages. J PHYS B-AT MOL OPT, 29(21), 4895-4906.
- A sum rule for symmetries and isomer counts of trivalent polyhedra. J CHEM SOC FARADAY T, 92(21), 4145-4150.
- Leapfrog, Fries, Clar and phason-line-free fullerenes. J CHEM SOC FARADAY T, 92(19), 3673-3675.
- Ring currents in aromatic hydrocarbons. INT J QUANTUM CHEM, 60(1), 609-616.
- C-62: Theoretical evidence for a nonclassical fullerene with a heptagonal ring. J PHYS CHEM-US, 100(39), 15634-15636.
- Transition from spherical circle packing to covering: Geometrical analogues of chemical isomerization. P ROY SOC LOND A MAT, 452(1952), 2043-2064.
- Electronic structures and geometries of C-60 anions via density functional calculations. J PHYS CHEM-US, 100(36), 14892-14898.
- Experimental and theoretical study of the infrared, Raman, and electronic spectra of two isomers of C-78 of C-2v symmetry. J PHYS CHEM-US, 100(32), 13399-13407.
- Electric field gradients and Sternheimer-type properties of the BrCl molecule: Correlated, relativistic, ab initio calculations and modelling of nuclear quadrupole coupling constants in complexes B center dot center dot center dot BrCl. CHEM PHYS LETT, 257(3-4), 249-256.
- Cation polarization and the crystal structure of SnO. MOL PHYS, 88(4), 1143-1153.
- Nuclear quadrupole coupling constants in complexes B center dot center dot center dot X(2): Sternheimer-type properties of free X(2) from experimental intramolecular charge shifts. MOL PHYS, 88(4), 987-996.
- Boron-nitrogen analogues of the fullerenes: The isolated-square rule. J CHEM SOC FARADAY T, 92(12), 2197-2201.
- Energetics of fullerenes with heptagonal rings. J CHEM SOC FARADAY T, 92(12), 2203-2210.
- Fullerene stability and structure. CONTEMP PHYS, 37(3), 235-247.
- Energetics of fullerenes with four-membered rings. J PHYS CHEM-US, 100(17), 6984-6991.
- Ring currents and magnetic properties of pyracylene. CHEM PHYS LETT, 251(3-4), 132-140.
- Fourier transform rotational spectrum and molecular structure of vinylcyclopropane. J CHEM SOC FARADAY T, 92(6), 907-911.
- Increasing cost of pentagon adjacency for larger fullerenes. CHEM PHYS LETT, 250(5-6), 544-548.
- Symmetry aspects of leapfrog and truncated polyhedra. MATCH-COMMUN MATH CO(33), 101-119.
- Stability and IR spectra of isomers of C60F48. J CHEM SOC PERK T 2(2), 155-157.
- Optimal arrangements of equal circles on a sphere. ZAMM Zeitschrift fur Angewandte Mathematik und Mechanik, 76(SUPPL. 5), 515-516.
- Nuclear quadrupole coupling constants in complexes B ··· X
2 : Sternheimer-type properties of free X2 from experimental intramolecular charge shifts. Molecular Physics, 88(4), 987-996.
- SINGLE-PHOTON PAIR EXCITATIONS IN WEAKLY INTERACTING SYSTEMS. CHEM PHYS LETT, 245(1), 59-65.
- SYMMETRY EXTENSIONS OF EULERS THEOREM FOR POLYHEDRAL, TOROIDAL AND BENZENOID MOLECULES. J CHEM SOC FARADAY T, 91(18), 3089-3093.
- CHARGING AND EQUILIBRATION OF FULLERENE ISOMERS. CHEM PHYS LETT, 243(1-2), 36-41.
- ELECTRONIC AND STERIC FACTORS IN THE STABILITY OF A PROTOFULLERENE FRAMEWORK - INDACENOID ISOMERS OF C30H12. J CHEM INF COMP SCI, 35(5), 874-878.
- ISOMER COUNTING USING POINT GROUP SYMMETRY. J CHEM SOC FARADAY T, 91(15), 2241-2247.
- RELATIVE STABILITIES OF OCTABROMO[60]FULLERENE ISOMERS - LIMITATIONS AND SEMIEMPIRICAL METHODS. J CHEM SOC PERK T 2(7), 1247-1249.
- ANISOTROPIC REPULSION IN COMPLEXES B-CENTER-DOT-CENTER-DOT-CENTER-DOT-CL-2 AND B-CENTER-DOT-CENTER-DOT-CENTER-DOT-HCL - THE SHAPE OF THE CHLORINE ATOM-IN-A-MOLECULE. CHEM PHYS LETT, 240(1-3), 130-134.
- Reviews. International Journal of Heritage Studies, 1(3), 180-200.
- RING CURRENTS AND MAGNETISABILITY IN C-60. CHEM PHYS LETT, 238(4-6), 270-280.
- THEORETICAL CHARACTERIZATION OF C70CL10 - THE ROLE OF 1,4-ADDITION ACROSS HEXAGONAL RINGS. J CHEM SOC PERK T 2(6), 1027-1028.
- ELECTRIC AND MAGNETIC-PROPERTIES OF THE BRCL MOLECULE. CHEM PHYS LETT, 238(1-3), 163-167.
- ENERGETICS AND ISOMERIZATION PATHWAYS OF A LOWER FULLERENE - THE STONE-WALES MAP FOR C-40. J CHEM SOC FARADAY T, 91(10), 1421-1423.
- STRUCTURAL MOTIFS AND THE STABILITY OF FULLERENES. J PHYS CHEM-US, 99(20), 8076-8081.
- THE STONE-WALES MAP FOR C-60. CHEM PHYS LETT, 235(1-2), 146-151.
- POLARIZABILITIES OF ANIONS IN ANISOTROPIC ENVIRONMENTS - THE FLUORIDE-ION IN THE PEROVSKITE LATTICES NAMGF3, KMGF3 AND KCAF3. MOL PHYS, 84(4), 787-797.
- SITE PREFERENCES IN BORON-SUBSTITUTED AND NITROGEN-SUBSTITUTED FULLERENES. J CHEM RES-S(2), 68-69.
- A DISTRIBUTED ELECTROSTATIC MODEL FOR FIELD GRADIENTS AT NUCLEI IN VAN-DER-WAALS MOLECULES - APPLICATION TO COMPLEXES OF HCL. CHEM PHYS LETT, 232(5-6), 437-444.
- THE ROTATIONAL SPECTRUM AND STRUCTURE OF THE HYDROGEN-BONDED DIMER FORMED BETWEEN METHYLENECYCLOPROPANE AND HF. CHEM PHYS LETT, 232(3), 187-191.
- ELECTRON DEFICIENCY OF THE FULLERENES. J PHYS CHEM-US, 99(2), 508-510.
- GEOMETRIC AND ELECTRIC PROPERTIES OF THE DONOR-ACCEPTOR COMPLEX H3N-BF3. J CHEM SOC CHEM COMM(1), 113-114.
- THE POLARIZABILITIES AND DISPERSION COEFFICIENTS FOR IONS IN THE SOLID GROUP-IV OXIDES. J PHYS-CONDENS MAT, 6(48), 10593-10606.
- BOND-STRETCH ISOMERISM AND THE FULLERENES. J CHEM SOC PERK T 2(11), 2319-2323.
- LEAPFROG TRANSFORMATIONS AND POLYHEDRA OF CLAR TYPE. J CHEM SOC FARADAY T, 90(19), 2865-2871.
- FULLERENE ISOMERS OF C-60 - KEKULE COUNTS VERSUS STABILITY. CHEM PHYS LETT, 228(4-5), 478-484.
- INVESTIGATION OF THE ROTATIONAL SPECTRUM OF THE HYDROGEN-BONDED DIMER FORMED BETWEEN METHYLENECYCLOPROPANE AND HCL. J CHEM PHYS, 101(6), 4635-4643.
- PREDICTIONS OF SPECTAL SIGNATURES OF FULLERENES - 2ND-ORDER JAHN-TELLER EFFECTS ON THE STRUCTURES OF C-44, C-56, C-68 AND C-92. J CHEM SOC PERK T 2(9), 1917-1921.
- ROTATIONAL SPECTRUM OF HCN ... HI AND A COMPARISON OF PROPERTIES IN THE SERIES HCN ... HX (X=F, CL, BR, I AND CN). CHEM PHYS LETT, 226(5-6), 501-508.
- RELATIVE STABILITIES OF C-76 ISOMERS - A NUMERICAL TEST OF THE FULLERENE ISOLATED-PENTAGON RULE. CHEM PHYS LETT, 226(1-2), 219-225.
- SYMMETRY PROPERTIES OF THE LEAPFROG TRANSFORMATION FOR FULLERENES AND BENZENOIDS. CHEM PHYS LETT, 224(1-2), 123-130.
- MICROWAVE-SPECTRUM, STRUCTURE, AND INTERNAL MOTIONS OF THE KETENE ETHYLENE COMPLEX. J AM CHEM SOC, 116(12), 5285-5294.
- A MODEL FOR MULTIPOLE POLARIZABILITIES AND DISPERSION COEFFICIENTS. MOL PHYS, 82(1), 211-225.
- C-60 VIBRATES AS A HOLLOW SPHERE. J CHEM PHYS, 100(8), 5491-5500.
- THE STRUCTURES OF CO-CH3CCH AND N-2-CH3CCH - SPECTROSCOPIC MEASUREMENTS AND MODELING. J CHEM PHYS, 100(5), 3415-3421.
- MULTIPOLE POLARIZABILITIES OF THE HELIUM ATOM AND COLLISION-INDUCED POLARIZABILITIES OF PAIRS CONTAINING HE OR H-ATOMS. J CHEM PHYS, 100(4), 2932-2935.
- Receptor interactions of the position 4 side chains of angiotensin II analogues: Importance of aromatic ring quadrupole. Journal of Molecular Recognition, 7(4), 251-256.
- THE NITROGEN STERNHEIMER ANTISHIELDING FACTOR IN THE AMMONIUM ION. CHEM PHYS LETT, 216(1-2), 200-202.
- INFRARED FINGERPRINTS OF 9 C-82 ISOMERS - A SEMIEMPIRICAL PREDICTION. J PHYS CHEM-US, 97(51), 13575-13579.
- CYLINDRICAL FULLERENES - THE SMALLEST NANOTUBES. J PHYS CHEM SOLIDS, 54(12), 1825-1833.
- ELECTRIC AND MAGNETIC-PROPERTIES OF THE PHOSPHORUS TRIFLUORIDE MOLECULE. CHEM PHYS LETT, 212(6), 659-664.
- QUADRUPOLE POLARIZABILITIES OF ANIONS IN CRYSTALS. MOL PHYS, 80(1), 135-143.
- SPIN-ORBIT-COUPLING COEFFICIENTS FOR ICOSAHEDRAL MOLECULES. THEOR CHIM ACTA, 86(4), 315-342.
- VARIATIONAL FREEDOM IN SELF-CONSISTENT-FIELD CALCULATIONS WITH BASIS-SETS. MOL PHYS, 80(1), 213-218.
- A PREDICTION OF THE STRUCTURE OF C60H36. J CHEM SOC PERK T 2(7), 1383-1386.
- TEMPERATURE-INDEPENDENT PARAMAGNETISM IN CLOSED-SHELL OXOANIONS OF 1ST-ROW TRANSITION-METALS. J CHEM SOC FARADAY T, 89(12), 1915-1924.
- THE ELECTRONIC-STRUCTURE AND VIBRATIONAL FREQUENCIES OF THE STABLE C-76 ISOMER OF D(2) SYMMETRY. CHEM PHYS LETT, 208(5-6), 441-445.
- SOLUBILITY OF BUCKMINSTERFULLERENE, C-60, IN BENZENE AND TOLUENE. S AFR J CHEM-S-AFR T, 46(1-2), 41-43.
- QUADRUPOLE-MOMENTS, MAGNETISABILITIES AND ROTATIONAL G-FACTORS FOR 1ST-ROW AND 2ND-ROW HYDRIDES. CHEM PHYS LETT, 206(5-6), 568-573.
- THE TETRAVALENCE OF C28. J CHEM SOC PERK T 2(5), 795-797.
- THE RAMAN-SPECTRA OF C60BR6, C60BR8 AND C60BR24. CHEM PHYS LETT, 205(4-5), 399-404.
- SYSTEMATICS OF FULLERENES AND RELATED CLUSTERS. PHILOS T ROY SOC A, 343(1667), 39-52.
- A FULLERENE WITHOUT A SPIRAL. CHEM PHYS LETT, 204(1-2), 1-7.
- CHARACTERISTIC-POLYNOMIALS OF FULLERENE CAGES - COMMENT. CHEM PHYS LETT, 203(5-6), 611-612.
- IS AROMATICITY A USEFUL CONCEPT FOR C-60 AND ITS DERIVATIVES - AROMATIZATION OF C-60 BY REGIOSELECTIVE ADDITION. J CHEM SOC PERK T 2(3), 275-277.
- POLARIZABILITY AND DISPERSION PROPERTIES OF SF6. CHEM PHYS LETT, 203(2-3), 189-194.
- POSSIBLE SYMMETRIES OF FULLERENE STRUCTURES. CHEM PHYS LETT, 202(5), 371-378.
- CHEMISTRY - VOCABULARY FOR FUZZY SYMMETRY. NATURE, 360(6405), 626-626.
- INVESTIGATION OF THE ROTATIONAL SPECTRUM OF THE HYDROGEN-BONDED DIMER CF2CH2...HCL. J CHEM SOC FARADAY T, 88(23), 3385-3391.
- INFLUENCE OF CHARGE ON THE GEOMETRY OF C-60. PHIL MAG LETT, 66(5), 277-279.
- LONG-RANGE AND OVERLAP EFFECTS ON COLLISION-INDUCED PROPERTIES. MOL PHYS, 77(4), 709-725.
- AN END TO THE SEARCH FOR THE GROUND-STATE OF C84. J CHEM SOC FARADAY T, 88(20), 3117-3118.
- THEORETICAL O-17 NUCLEAR-QUADRUPOLE COUPLING SURFACE FOR THE HYDROXONIUM ION. J CHEM SOC FARADAY T, 88(19), 2811-2814.
- ENERGETICS OF THE STONE-WALES PYRACYLENE TRANSFORMATION. J CHEM SOC PERK T 2(10), 1665-1666.
- CLOSED-SHELL FULLERENE AND FULLEROID CARBON CYLINDERS. J CHEM SOC FARADAY T, 88(18), 2631-2634.
- BONDING IN TI8C12 AND THE SUBSTITUTIONAL JAHN-TELLER EFFECT. J CHEM SOC FARADAY T, 88(18), 2797-2798.
- THE TEMPERATURE-INDEPENDENT PARAMAGNETISM OF MNO-4 - A COUPLED HARTREE-FOCK STUDY. J CHEM PHYS, 97(6), 4215-4222.
- ELECTRONIC STABILITY OF FULLERENES - EIGENVALUE THEOREMS FOR LEAPFROG CARBON CLUSTERS. J CHEM SOC FARADAY T, 88(17), 2427-2435.
- SYMMETRY ASPECTS OF BONDING IN CARBON CLUSTERS - THE LEAPFROG TRANSFORMATION. THEOR CHIM ACTA, 83(5-6), 367-375.
- MOLECULAR GRAPHS, POINT GROUPS, AND FULLERENES. J CHEM PHYS, 96(10), 7603-7614.
- HYPOTHETICAL ISOMERIZATIONS OF LAC82. J CHEM SOC FARADAY T, 88(8), 1225-1226.
- ELECTRIC PROPERTIES OF THE OZONE MOLECULE. CHEM PHYS LETT, 190(3-4), 367-373.
- STONE-WALES PYRACYLENE TRANSFORMATIONS OF THE ISOMERS OF C84. J CHEM SOC CHEM COMM(5), 408-410.
- CHEMICAL BONDING - FIXING A MOLECULAR SNAPSHOT. NATURE, 355(6361), 586-587.
- LOCALIZED MODELS AND LEAPFROG STRUCTURES OF FULLERENES. J CHEM SOC PERK T 2(2), 145-146.
- MAGIC NUMBERS AND STABLE STRUCTURES FOR FULLERENES, FULLERIDES AND FULLERENIUM IONS. NATURE, 355(6359), 428-430.
- ISOMERIZATIONS OF THE FULLERENES. CARBON, 30(8), 1235-1250.
- PARAMAGNETIC CLOSED-SHELL MOLECULES - THE ISOELECTRONIC SERIES CH+, BH AND BEH-. MOL PHYS, 74(6), 1147-1158.
- STRUCTURAL PROPOSALS FOR ENDOHEDRAL METAL FULLERENE COMPLEXES. CHEM PHYS LETT, 187(1-2), 1-7.
- DECORATED FULLERENES AND MODEL STRUCTURES FOR WATER CLUSTERS. J CHEM PHYS, 95(10), 7678-7681.
- THE HIGHER FULLERENES - A CANDIDATE FOR THE STRUCTURE OF C78. J CHEM SOC FARADAY T, 87(18), 3103-3104.
- NUCLEAR-QUADRUPOLE COUPLING-CONSTANT IN DINITROGEN - A DETERMINATION FROM THE ROTATIONAL SPECTRUM OF N2=HCCH. CHEM PHYS LETT, 184(1-3), 175-181.
- STRUCTURE AND PROPERTIES OF C70. CHEM PHYS LETT, 184(1-3), 182-186.
- EXTENSION OF EULER THEOREM TO SYMMETRY PROPERTIES OF POLYHEDRA. NATURE, 353(6339), 52-54.
- ANISOTROPIC NUCLEAR MAGNETIC SHIELDING IN C60. J PHYS CHEM-US, 95(17), 6404-6405.
- HYPOTHETICAL TWISTED STRUCTURE FOR C60F60. J CHEM SOC FARADAY T, 87(16), 2685-2686.
- ROTATIONAL SPECTRA AND STRUCTURES OF VANDERWAALS DIMERS OF AR WITH A SERIES OF FLUOROCARBONS - AR-CH2CHF,AR-CH2CF2, AND AR-CHFCF2. J CHEM PHYS, 95(4), 2283-2291.
- 3 CANDIDATES FOR THE STRUCTURE OF C-84. J CHEM SOC FARADAY T, 87(12), 1945-1946.
- DIPOLE POLARIZABILITIES OF IONS IN THE FE3+ ISOELECTRONIC SEQUENCE. PHYS REV A, 43(11), 6386-6388.
- INDUCED DIPOLE-MOMENTS IN ACETYLENE COMPLEXES. J PHYS CHEM-US, 95(9), 3519-3522.
- CORRELATED STUDIES OF ELECTRIC PROPERTIES OF IONIC MOLECULES - ALKALI AND ALKALINE-EARTH HYDRIDES, HALIDES AND CHALCOGENIDES. MOL PHYS, 73(1), 43-55.
- MAGNETIC-PROPERTIES OF C60 AND C70. CHEM PHYS LETT, 179(1-2), 174-180.
- OXYGENATION STUDIES .9. MECHANISTIC STUDIES ON THE OXYGENATION OF CYCLOOCTENE AT [(RHCL(C8H14)2)2]. J CHEM SOC DALTON(4), 1087-1092.
- HIGHLY DIASTEREOSELECTIVE INTERESTERIFICATION REACTIONS INVOLVING A RACEMIC ACETATE AND A RACEMIC CARBOXYLIC-ACID CATALYZED BY LIPASE ENZYMES. J CHEM SOC CHEM COMM(7), 453-455.
- BUCKMINSTERFULLERENE - AROMATICITY REVISITED. NATURE, 350(6313), 20-21.
- HYDROGEN-BONDING BETWEEN VINYLACETYLENE AND HF - THE ROLE OF STERIC EFFECTS IN THE GEOMETRY OF VINYLACETYLENE ... HX COMPLEXES. CHEM PHYS LETT, 176(5), 446-452.
- POLARIZABILITY OF THE OXIDE ION IN CRYSTALLINE BEO. CHEM PHYS LETT, 176(5), 439-445.
- LIGHT-SCATTERING BY ALKALI-HALIDE MELTS - A COMPUTER-SIMULATION STUDY. J CHEM PHYS, 94(2), 918-927.
- CENTRAL OR DISTRIBUTED MULTIPOLE MOMENTS - ELECTROSTATIC MODELS OF AROMATIC DIMERS. CHEM PHYS LETT, 176(1), 11-18.
- CONTRASTING BEHAVIOR OF HYDROGEN-FLUORIDE AND HYDROGEN-CHLORIDE IN THE FORMATION OF WEAK COMPLEXES WITH METHANE. CHEM PHYS LETT, 175(6), 593-600.
- C6 DISPERSION COEFFICIENTS IN MULTICONFIGURATION SELF-CONSISTENT FIELD LINEAR RESPONSE THEORY. J CHEM PHYS, 93(10), 7256-7263.
- AN INVESTIGATION OF HYDROGEN-BONDING BETWEEN HCL AND VINYLACETYLENE - A MOLECULE WITH 2 DIFFERENT PI-ACCEPTOR SITES. J CHEM PHYS, 93(9), 6249-6255.
- ROTATIONAL SPECTRUM, STRUCTURE, AND CHLORINE NUCLEAR-QUADRUPOLE TENSOR OF THE VINYL FLUORIDE-HCL DIMER. J CHEM PHYS, 93(5), 3054-3062.
- D9 DIPOLE DISPERSION COEFFICIENTS. CHEM PHYS LETT, 171(4), 277-283.
- THE JAHN-TELLER INSTABILITY OF FIVEFOLD DEGENERATE STATES IN ICOSAHEDRAL MOLECULES. J CHEM PHYS, 93(2), 1221-1234.
- CARBON CYLINDERS - A CLASS OF CLOSED-SHELL CLUSTERS. J CHEM SOC FARADAY T, 86(12), 2073-2077.
- ELECTRIC MOMENTS AND FIELD GRADIENTS IN THE VANDERWAALS H-2 SYSTEM. MOL PHYS, 70(3), 377-390.
- THEORETICAL N-14 NUCLEAR-QUADRUPOLE COUPLING SURFACE FOR AMMONIA. J CHEM SOC FARADAY T, 86(11), 1991-1994.
- DISPERSION DIPOLES, QUADRUPOLES AND ELECTRIC-FIELD GRADIENTS. CHEM PHYS, 143(3), 447-457.
- POLARIZABILITY OF THE BROMIDE ANION IN NABR - PARAMETERS FOR SIMULATION OF MOLTEN NABR. J CHEM SOC FARADAY T, 86(7), 1019-1023.
- POLARIZABILITIES OF TRIPLY BONDED MOLECULES - THE 14-ELECTRON AND 26-ELECTRON SYSTEMS CN-, N-2, HCN, C2H2, C2N2, HC3N AND C4H2. CHEM PHYS LETT, 167(1-2), 105-110.
- METHODS OF MOLECULAR QUANTUM-MECHANICS, 2ND EDITION - MCWEENY,R. NATURE, 343(6255), 222-222.
- ELECTRIC AND MAGNETIC-PROPERTIES OF THE AROMATIC 60-CARBON CAGE. CHEM PHYS LETT, 165(1), 79-86.
- Is Beryllium Carbide Ionic?. Molecular Simulation, 4(5), 331-333.
- A User's Guide to Polarisabilities and Dispersion Coefficients for Ions in Crystals. Molecular Simulation, 4(5), 313-330.
- THEORETICAL EVIDENCE FOR THE C4- ION IN BERYLLIUM CARBIDE. J CHEM SOC CHEM COMM(21), 1652-1654.
- ANISOTROPIC DISPERSION FORCES IN METHANE MIXTURES. MOL PHYS, 68(4), 853-865.
- BONDING IN CLUSTERS .10. THE NATURE OF THE BH GROUPS IN CLOSO-BORANE ANIONS - A STUDY BY VIBRATIONAL SPECTROSCOPY, ELECTRONIC SPECTROSCOPY FOR CHEMICAL-ANALYSIS, AND ABINITIO COMPUTATION. J CHEM SOC DALTON(11), 2253-2260.
- THEORETICAL AND EXPERIMENTAL-EVIDENCE FOR PARTIAL IONIC CHARACTER IN THE TRIMETHYLAMINE-HYDROGEN CHLORIDE DIMER. CHEM PHYS, 134(2-3), 297-305.
- THE ELECTROSTATIC MODEL OF FIELD GRADIENTS AT NUCLEI - AN APPLICATION TO HYDROGEN-BONDED COMPLEXES OF HCL. J CHEM SOC FARAD T 2, 85, 901-913.
- THE MAGNETIC HYPERPOLARIZABILITY ANISOTROPY OF SOME 2-ELECTRON SYSTEMS. MOL PHYS, 67(3), 681-691.
- THE THEORY OF STERNHEIMER SHIELDING IN MOLECULES IN EXTERNAL FIELDS. CHEM PHYS, 133(2), 221-235.
- POLARIZABILITY OF THE NITRIDE ION IN THE LITHIUM NITRIDE CRYSTAL. MOL PHYS, 67(1), 141-150.
- HYPERPOLARIZATION EFFECTS ON THE ELECTRIC-FIELD GRADIENT AT A NUCLEUS. CHEM PHYS LETT, 156(5), 494-500.
- HIGHER-ORDER STERNHEIMER SHIELDINGS OF THE HYDROGEN-ATOM. MOL PHYS, 66(4), 797-804.
- SO(4) SYMMETRY AND THE STATIC JAHN-TELLER EFFECT IN ICOSAHEDRAL MOLECULES. PHYS REV A, 39(2), 481-493.
- ABINITIO STUDY OF THE VIBRATIONAL FREQUENCIES OF H1BNH1, HZBNH2, H3BNH3 AND RELATED-COMPOUNDS. J CHEM SOC FARAD T 2, 85, 29-37.
- MODELS FOR HYDROGEN-BONDED PI-SYSTEMS - ETHYLENE=HF, ALLENE=HF AND CUMULENE=HF. J MOL STRUCT, 189(1-2), 121-128.
- ELECTROSTATIC MODELS OF HYDROGEN-BONDED DIMERS - A DONOR-ACCEPTOR SCALE FOR HYDROGEN HALIDES AND PSEUDOHALIDES. J MOL STRUCT, 189(1-2), 203-210.
- THEORETICAL-STUDIES OF VANDERWAALS MOLECULES AND INTERMOLECULAR FORCES. CHEM REV, 88(6), 963-988.
- THE POLARIZABILITY OF THE SULFIDE ION IN MGS. CHEM PHYS LETT, 149(3), 273-277.
- ChemInform Abstract: Ab initio Study of a 32-Boron Cluster: B32H2- 32.. ChemInform, 19(27).
- Calculation of the magnitude and orientation of electrostatic interactions between small aromatic rings in peptides and proteins: implications for angiotensin II.. Biochem Biophys Res Commun, 153(3), 1296-1300.
- THE EFFECTS OF ROTATION AND VIBRATION ON THE C-13 SHIELDING, MAGNETIZABILITIES AND GEOMETRICAL PARAMETERS OF SOME METHANE ISOTOPOMERS. MOL PHYS, 64(1), 143-162.
- ABINITIO STUDY OF A 32-BORON CLUSTER - B32H32(2-). INORG CHEM, 27(7), 1298-1300.
- EFFECTS OF COORDINATION-NUMBER ON SURFACE IONS - AN ABINITIO STUDY OF LIF AND MGO. SURF SCI, 197(3), 457-473.
- 2 METHODS OF COMPUTING MOLECULAR DIPOLE AND QUADRUPOLE DERIVATIVES. J CHEM PHYS, 88(1), 272-276.
- SYSTEMATICS OF BONDING IN NON-ICOSAHEDRAL CARBON CLUSTERS. THEOR CHIM ACTA, 73(1), 1-26.
- THE LEAPFROG PRINCIPLE - A RULE FOR ELECTRON COUNTS OF CARBON CLUSTERS. J CHEM SOC CHEM COMM(18), 1403-1405.
- THE DIPOLE QUADRUPOLE HYPERPOLARIZABILITY OF HELIUM. J CHEM PHYS, 87(4), 2401-2402.
- CALCULATIONS OF THE FORCE-FIELD OF THE METHANE MOLECULE. MOL PHYS, 60(3), 509-525.
- VELOCITY-DEPENDENT PROPERTY SURFACES AND THE THEORY OF VIBRATIONAL CIRCULAR-DICHROISM. CHEM PHYS, 112(1), 1-14.
- INDUCED DIPOLE-MOMENTS OF VANDERWAALS COMPLEXES. J PHYS CHEM-US, 91(3), 509-511.
- Theory and calculation of molecular properties. Annual Reports on the Progress of Chemistry - Section C, 84, 3-41.
- HOW UNUSUAL IS C-60 - MAGIC NUMBERS FOR CARBON CLUSTERS. CHEM PHYS LETT, 131(6), 444-450.
- SIGMA-REPRESENTATION PI-REPRESENTATION AND DELTA-REPRESENTATION OF THE MOLECULAR POINT GROUP. THEOR CHIM ACTA, 70(5), 333-350.
- DIPOLE QUADRUPOLE DISPERSION COEFFICIENTS FOR IONS IN CRYSTALS. MOL PHYS, 59(2), 317-326.
- MOLECULAR-PROPERTIES OF CN- IONS IN ALKALI CYANIDE CRYSTALS. J CHEM PHYS, 85(7), 3913-3916.
- AN ABINITIO STUDY OF THE MOLECULAR ELECTRIC POLARIZABILITIES OF N-2, HCN, ACETYLENE, AND DIACETYLENE. J CHEM PHYS, 85(6), 3432-3436.
- Quadrupolar contributions to the atom-surface Van der Waals interaction. Surface Science Letters, 175(2), L775-L781.
- QUADRUPOLAR CONTRIBUTIONS TO THE ATOM-SURFACE VANDERWAALS INTERACTION. SURF SCI, 175(2), L775-L781.
- THE ATOM SURFACE INTERACTION POTENTIAL FOR HE-NACL - A MODEL BASED ON PAIRWISE ADDITIVITY. SURF SCI, 173(1), 337-350.
- INTERMOLECULAR FORCES IN VANDERWAALS DIMERS. INT J QUANTUM CHEM, 29(5), 1223-1239.
- PAIRWISE-ADDITIVE MODELS FOR ATOM-SURFACE INTERACTION POTENTIALS - AN ABINITIO STUDY OF HE-LIF. PHYS REV B, 33(6), 3724-3735.
- POLARIZABILITY OF THE ELECTRON IN A DEBYE POTENTIAL. J PHYS B-AT MOL OPT, 19(1), L1-L5.
- π-Systems in three dimensions. Chemical Physics Letters, 127(1), 78-83.
- A SEMIEMPIRICAL MODEL FOR ATOM SURFACE DISPERSION COEFFICIENTS. SURF SCI, 165(2-3), 289-302.
- BONDING IN B6H62- AND OTHER CLOSO-BORANES. J CHEM SOC FARAD T 2, 82, 61-67.
- ELECTROSTATIC PREDICTIONS OF SHAPES AND PROPERTIES OF VANDERWAALS MOLECULES. INT REV PHYS CHEM, 5(2-3), 107-114.
- General discussion. Faraday Discussions of the Chemical Society, 80, 57-69.
- IN-CRYSTAL IONIC POLARIZABILITIES DERIVED BY COMBINING EXPERIMENTAL AND ABINITIO RESULTS. P ROY SOC LOND A MAT, 398(1815), 377-393.
- MULTIPOLE POLARIZABILITIES AND HYPERPOLARIZABILITIES OF THE CHARGED HARMONIC-OSCILLATOR. MOL PHYS, 54(1), 129-139.
- SYMMETRY-RELATIONS IN THE PROPERTY SURFACES OF ICOSAHEDRAL MOLECULES. MOL PHYS, 54(4), 767-785.
- FLUCTUATING DIPOLES AND POLARIZABILITIES IN IONIC MATERIALS - CALCULATIONS ON LIF. PHYS REV B, 31(8), 5443-5455.
- RELATION OF THE ELECTRIC-FIELD AT A NUCLEUS TO OTHER MOLECULAR-PROPERTIES. CHEM PHYS, 98(2), 167-178.
- A MODEL FOR THE GEOMETRIES OF VANDERWAALS COMPLEXES. CAN J CHEM, 63(7), 2018-2025.
- IN-CRYSTAL POLARIZABILITY OF O2-. J PHYS CHEM-US, 89(12), 2581-2585.
- BONDING PATTERNS IN TRANSITION-METAL CLUSTERS. INORG CHIM A-ART LET, 105(1), 75-82.
- AN EXTENDED TENSOR SURFACE HARMONIC THEORY OF CLUSTERS. INORG CHEM, 24(22), 3511-3518.
- CALCULATIONS OF 2-BODY AND 3-BODY DISPERSION COEFFICIENTS FOR IONS IN CRYSTALS. MOL PHYS, 56(1), 83-95.
- THE PAIRING PRINCIPLE IN TENSOR SURFACE HARMONIC THEORY - ELECTRON COUNTS OF LARGE CLOSO BORANES. POLYHEDRON, 4(12), 2051-2057.
- THE PROTON SPIN SPIN COUPLING SURFACE IN METHANE A TEST OF THE J(H,H)=(GAMMA-H GAMMA-D)J(H,D) RULE FOR GEMINAL PROTONS. J CHEM SOC CHEM COMM(21), 1538-1539.
- IN-CRYSTAL POLARIZABILITIES OF ALKALI AND HALIDE-IONS. PHYS REV B, 29(2), 1035-1042.
- ENERGY, POLARIZABILITY AND SIZE OF CONFINED ONE-ELECTRON SYSTEMS. MOL PHYS, 53(4), 865-889.
- IN-CRYSTAL HYPERPOLARIZABILITIES OF F- AND CL-. PHYS REV B, 30(10), 6131-6135.
- VIBRATIONAL EFFECTS ON PROPERTIES OF SPHERICAL TOPS. MOL PHYS, 51(6), 1423-1428.
- PERTURBATION CALCULATION OF ISOTOPE SHIFTS IN MOLECULAR-PROPERTIES. MOL PHYS, 48(1), 153-160.
- DO ELECTROSTATIC INTERACTIONS PREDICT STRUCTURES OF VANDERWAALS MOLECULES. J CHEM PHYS, 79(12), 6426-6428.
- THE IN-CRYSTAL POLARIZABILITY OF THE FLUORIDE-ION. MOL PHYS, 49(4), 913-923.
- THE LONG-RANGE MODEL OF INTERMOLECULAR FORCES - AN SCF STUDY OF NEHF. MOL PHYS, 50(6), 1349-1361.
- EFFECTS OF ROTATION ON MOLECULAR-PROPERTIES OF ASYMMETRIC ROTORS. MOL PHYS, 46(4), 913-916.
- PROPERTY SURFACES AND MOLECULAR SYMMETRY. CHEM PHYS LETT, 85(3), 313-316.
- AN SCF CALCULATION OF THE DERIVATIVES OF THE MULTIPOLE MOMENTS AND POLARIZABILITIES OF FORMALDEHYDE. MOL PHYS, 47(2), 355-361.
- THE EFFECTS OF VIBRATION-ROTATION ON THE QUADRUPOLE-MOMENT, ROTATIONAL G-FACTOR AND SPIN-ROTATION PARAMETERS OF THE WATER MOLECULE. MOL PHYS, 45(3), 667-680.
- REAL AND HYBRID ATOMIC ORBITALS. AM J PHYS, 49(9), 857-867.
- THE EFFECTS OF ROTATION, VIBRATION AND ISOTOPIC-SUBSTITUTION ON THE ELECTRIC-DIPOLE MOMENT, THE MAGNETIZABILITY AND THE NUCLEAR MAGNETIC SHIELDING OF THE WATER MOLECULE. MOL PHYS, 43(1), 65-82.
- DIPOLE-MOMENT, MAGNETIZABILITY AND NUCLEAR SHIELDING SURFACES FOR THE WATER MOLECULE. MOL PHYS, 42(6), 1463-1481.
- VIBRATION-ROTATION EFFECTS ON PROPERTIES OF SYMMETRIC TOPS AND LINEAR-MOLECULES. MOL PHYS, 43(3), 591-600.
- VARIATION OF MOLECULAR-PROPERTIES WITH VIBRATION-ROTATION. MOL PHYS, 38(3), 877-892.
- Ring Currents in the Clar Goblet Calculated Using Configurational State Averaging. The Journal of Physical Chemistry A.
- Vertex and Edge Orbits in Nut Graphs. The Electronic Journal of Combinatorics, 31(2).
- Tuning (Anti)Aromaticity: Variations on the [8]‐Circulene Framework. ChemPhysChem.
- Periodoannulenes: A Generalized Annulene-within-an-Annulene Paradigm for Combined σ and π Ring Currents. The Journal of Physical Chemistry A.
- Symmetry Perspectives on Some Auxetic Body-Bar Frameworks. Symmetry, 6(2), 368-382.
- ChemInform Abstract: Regioselectivity in Radical Reactions of C60 Derivatives.. ChemInform, 32(36), no-no.
- ChemInform Abstract: Stabilization of Pentagon Adjacencies in the Lower Fullerenes by Functionalization.. ChemInform, 32(26), no-no.
- ChemInform Abstract: Codes in Platonic, Archimedean, Catalan, and Related Polyhedra: A Model for Maximum Addition Patterns in Chemical Cages.. ChemInform, 32(22), no-no.
- 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
-
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
- Atoms and the periodic table (Level 1)