Publications

2004

• "Quantum theoretic QSAR of benzene derivatives: Some enzyme inhibitors", C. T. Supuran and Clare B. W. Clare, J. Enzym. Inhib. Med. Chem., 19(3), 237-248 (Jun 2004).

• "Theoretical conformation of the closed and open states of the acetylcholine receptor channel", B. Corry, Biochim Biophys Acta, 1663(1-2), 2-5 (May 2004).
  

• "Electron localization functions obtained from X-ray constrained Hartree-Fock wavefunctions for molecular crystals of ammonia, urea and alloxan", D. Jayatilaka and D. Grimwood, Acta Cryst., A60, 111-119, (Jan 2004).

2003

• "Evidence for the S_N2 ' mechanism in hydrolysis of C₆₀F₄₈: origin of the stability of trannulenes", B. W. Clare, D. L. Kepert and R. Taylor, Org. Biomol. Chem., 1(20), 3618-3620 (2003).

• "Tonto: A Fortran Based Object-Oriented System for Quantum Chemistry and Crystallography", D. Jayatilaka and D. J. Grimwood, Computational Science - ICCS 2003, 2660, 142-151, (June 2003).

• "In the first proven S_N2 ' fullerene reaction, both C₃ and C₁ C₆₀F₃₆ hydrolyse to C₁ isomers of C₆₀F₃₅OH that eliminate HF to give epoxides C₆₀F₃₄O; C₆₀F₃₆O oxides are shown to be ethers, and a fourth isomer of C₆₀F₃₆ exists", A. G. Avent, A. K. Abdul-Sada, B. W. Clare, D. L. Kepert, J. M. Street and R. Taylor, Org. Biomol. Chem. 1(6) 1026-1033 (2003).

• "Wave functions derived from experiment. V. Investigation of electron densities, electrostatic potentials, and electron localization functions for noncentrosymmetric crystals", D. J. Grimwood, I. Bytheway and D. Jayatilaka, J. Comp. Chem. 24(4) 470-483 (March 2003).

• "Structures, stabilities and isomerism in C₆₀H_n, n = 2-36. A comparison of the AM1 Hamiltonian and density functional techniques", B. W. Clare and D. L. Kepert, J. Mol. Struc.:Theochem 622(3) 185-202 (Mar 2003).

• "Early stages in the addition to C₆₀ to form C₆₀X_n, X = H, F, Cl, Br, CH₃, C₄H₉", B. W. Clare and D. L. Kepert, J. Mol. Struc.:Theochem 621(3) 211-231 (Feb 2003).

• "Opening of carbon nanotubes by addition of oxygen", B. W. Clare and D. L. Kepert, Inorg. Chim. Acta 343 1-17 (Jan 2003).

2002

• "Orbital symmetry in QSAR: some Schiff's base inhibitors of carbonic anhydrase (vol 12, pg 17, 2001)", C. T. Supuran and B. W. Clare, Sar. Qsar Environ. Res. 13(7:8) 755-755 (Dec 2002).

• "QSAR of benzene derivatives: comparison of classical descriptors, quantum theoretic parameters and flip regression, exemplified by phenylalkylamine hallucinogens", B. W. Clare, J. Comput. Aid Molec. Design 16(8:9) 611-633 (Sep 2002).

• "C₆₀F₃₆: there is a third isomer and it has C-1 symmetry", A. G. Avent, B. W. Clare, P. B. Hitchcock, D. L. Kepert and R. Taylor, Chem. Commun. 20 2370-2371 (2002).

• "Structures, stabilities and isomerism in C₆₀H₃₆ and C₆₀F₃₆. A comparison of the AM1 Hamiltonian and density functional techniques", B. W. Clare and D. L. Kepert, J. Mol. Struc.:Theochem 589 195-207 (Aug 2002).

• "Structures of C₆₀H_n and C₆₀F_n, n=36-60", B. W. Clare and D. L. Kepert, J. Mol. Struc.:Theochem 589 209-227 (Aug 2002).

• "Can a multipole analysis faithfully reproduce topological descriptors of a total charge density?", I. Bytheway, G. S. Chandler and B. N. Figgis, Acta Cryst. A58 451-459 (June 2002).

• "A complement to "Some fundamanetal problems with zero flux partitioning of electron densities"", P. Cassam-Chenai and D. Jayatilaka, Theor. Chem. Acc. 107(6) 383-384 (June 2002).

• "Wavefunctions derived from experiment. IV. Investigation of the crystal environment of ammonia", I. Bytheway, D. J. Grimwood, B. N. Figgis, G. S. Chandler and D. Jayatilaka, Acta Cryst. A58 244-251 (May 2002).

• "Wavefunctions derived from experiment. III. Topological analysis of crystal fragments", I. Bytheway, D. J. Grimwood and D. Jayatilaka, Acta Cryst. A58 232-243 (May 2002).

• "Cascade Compilation Revisited", T. Stern and D. Grimwood, ACM Fortran Forum, April 2002, 12-24, (April 2002).

• "Comparison of semiempirical and ab initio QM decomposition analyses for the interaction energy between molecules", P. L. Cummins, S. J. Titmuss, D. Jayatilaka, A. A. Bliznyuk, A. P Rendell, and J. E. Gready, Chem. Phys. Lett., 352(3-4) 245-251 (Jan 2002).

2001

• "Charge density in Cu(glygly)(OH₂)(2) center dot H₂O at 10 K and the reproducibility of atomic orbital populations", I. Bytheway, B. N. Figgis and A. N. Sobolev, J. Chem. Soc.-Dalton Transactions 22 3285-3294 (2001).

• "A theoretical study of the polarized neutron scattering from Cs₃CoCl₅", Z. C. Li, D. Jayatilaka, B. N. Figgis and G. S. Chandler, J. Chem. Phys. 114(6) 2687-2697 (Feb 2001)

• "Some fundamental problems with zero flux partitioning of electron densities", P. Cassam-Chenaļ and D. Jayatilaka, Theoretical Chemistry Accounts 105(3) 213-218 (Jan 2001)

• "Wavefunctions derived from experiment. II. A wavefunction for oxalic acid dihydrate", D. J. Grimwood and D. Jayatilaka, Acta Cryst. A57 87-100 (Jan 2001).

• "Wavefunctions derived from experiment. I. Motivation and theory", D. Jayatilaka and D. J. Grimwood, Acta Cryst. A57 76-86 (Jan 2001).

2000

• "Ab initio calculations on excited states of VCH", I. Bytheway and G. F. Mertha, Chem. Phys. Lett. 326(1:2) 151-157 (2000).

• "Ab initio calculation of experimental structure factors for Ni(NH₃)₄(NO₂)₂", G. S. Chandler, B. N. Figgis and Z. Li, Phys. Chem. Chem. Phys. 2(17) 3743-3751 (2000).

• "Extensive ab initio study of the C₂O₂, C₂S₂, and C₂OS systems: Stabilities and singlet-triplet energy gaps.", D. Talbi and G. S. Chandler, J. Phys. Chem. A. 104(24) 5872-5881 (Jun 2000).

1998

• "Gaussian Functions Optimized For Molecules", P. Cassam-Chenaļ, D. Jayatilaka and G.S. Chandler, J. de Chimie Physique et de Physico-Chimie Biologique 95(10) 2241-2266 (Nov 1998).

• "Electron Spin Resonance G Tensors from General Hartree-Fock Calculations", D. Jayatilaka, J. Chem. Phys. 108(18) 7587-7594 (May 1998).

• "Wave Function for Beryllium from X-Ray Diffraction Data", D. Jayatilaka, Phys. Rev. Lett.80(4) 798-801 (Jan 1998).

1997

• "Cyclopropa-Fused Quinones. The Generation and Trapping of Bicyclo[4.1.0]hepta-1(6),3-diene-2,5-dione and 1H-Cyclopropa[b]naphthalene-2,7-dione", G. E. Collis, D. Jayatilaka, and D. Wege, Aust. J. Chem. 50(5) 505-513 (1997).

• "A Challenge for Density Functional Theory: the XONO and XNO₂ (X = F, Cl, Br) Molecules", T. J. Lee, C. W. Bauschlicher, and D. Jayatilaka, Theor. Chem. Acc. 97(1-4) 185-194 (Oct 1997).

• "Spatial Symmetry and Equivalence with Unrestricted Hartree Fock Wavefunctions : Application to the Prediction of Spin Densities", D. Jayatilaka and G. S. Chandler, Mol. Phys. 92(3) 471-476 (Oct 1997).

1996

• "Electronic Structure from Polarised Neutron Diffraction", G. S. Chandler, D. Jayatilaka and S. K. Wolff, Aust. J. Phys. 49(2) 261-272 (1996).

• "Ensemble-Representable Densities for Atoms and Molecules .2. Application to COCl₄^2-", P. Cassam-Chenaļ, S. K. Wolff, G. S. Chandler, and B. N. Figgis, Int. J. Quant. Chem. 60(2) 667-680 (Oct 1996).

1995

• "Ab initio Study of the Cyclic Isomers of N₂S₄", G. S. Chandler, D. Jayatilaka, and M. Wajrak, Chemical Physics 198(1-2) 169-181 (Sep 1995).

• "An Ab Initio Calculation of Magnetic Structure Factors for Cs₃CoCl₅ Including Spin-orbit and Finite Magnetic Field Effects, Spin Densities", S. K. Wolff, D. Jayatilaka and G. S. Chandler, J. Chem. Phys. 103(11) 4562-4571 (Sep 1995).

1994

• "Fourier Transforms of Property Densities with Gaussian Functions", D. Jayatilaka, Chem. Phys. Lett. 230(3) 228-230 (Nov 1994).

• "Ab initio theoretical calculation of experimental structure factors for (ND₄)₂Cu(SO₄)₂.6D ₂O at 9K", G. S. Chandler, B. N. Figgis, P. A Reynolds and S. K. Wolf, Chem. Phys. Lett. 225(4-6) 421-426 (Aug 1994).

1993

• "Analytic SCF Third and Fourth Derivatives with Model Potentials", D. Jayatilaka, Chem. Phys. Lett. 212(1-2) 18-26 (Sep 1993).