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Export 95 results:
Author [ Title(Desc)] Year
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A
M. Vonci, Giansiracusa, M. J., Gable, R. W., Van den Heuvel, W., Latham, K., Moubaraki, B., Murray, K. S., Yu, D., Mole, R. A., Soncini, A., and Boskovic, C., “Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue”, Chemical Communications, vol. 52, no. 10, pp. 2091-2094, 2016.
A. Soncini, Fowler, P. W., and Jenneskens, L. W., “Angular momentum and spectral decomposition of ring currents: aromaticity and the annulene model”, in Structure & Bonding: Intermolecular Forces and Clusters I, Springer Berlin Heidelberg, 2005, pp. 57–79.
P. W. Fowler, Rees, C. W., and Soncini, A., “Aromaticity of organic heterocyclothiazenes and analogues”, Journal of the American Chemical Society, vol. 126, pp. 11202–11212, 2004.
A. Soncini, Fowler, P. W., Lepetit, C., and Chauvin, R., “Aromaticity of ring carbo-mers of [N] annulenes and [N] cycloalkanes”, Physical Chemistry Chemical Physics, vol. 10, pp. 957–964, 2008.
L. W. Jenneskens, Havenith, R. W. A., Soncini, A., and Fowler, P. W., “Aromaticity of strongly bent benzene rings: persistence of a diatropic ring current and its shielding cone in [5] paracyclophane”, Physical Chemistry Chemical Physics, vol. 13, no. 37, pp. 16861–16866, 2011.
P. W. Fowler and Soncini, A., “Aromaticity, polarisability and ring current”, Chemical Physics Letters, vol. 383, pp. 507–511, 2004.
W. P. Oziminski, Krygowski, T. M., Fowler, P. W., and Soncini, A., “Aromatization of fulvene by complexation with lithium”, Organic letters, vol. 12, no. 21, pp. 4880–4883, 2010.
C
A. Soncini, Fowler, P. W., Černušak, I., and Steiner, E., “C$_{6h}$-Hexa-azahexaborine,[(CH)BN]₆: structure and magnetic properties of a proposed 18-electron aromatic ring”, Physical Chemistry Chemical Physics, vol. 3, pp. 3920–3923, 2001.
A. Soncini, Lazzeretti, P., Bakken, V., and Helgaker, T., “Calculation of electric dipole hypershieldings at the nuclei in the Hellmann–Feynman approximation”, The Journal of Chemical Physics, vol. 120, pp. 3142–3151, 2004.
M. J. Giansiracusa, Vonci, M., Van den Heuvel, W., Gable, R. W., Moubaraki, B., Murray, K. S., Yu, D., Mole, R. A., Soncini, A., and Boskovic, C., “Carbonate-Bridged Lanthanoid Triangles: Single-Molecule Magnet Behavior, Inelastic Neutron Scattering, and Ab Initio Studies”, Inorganic Chemistry, vol. 55, p. 5201, 2016.
S. Calvello, Piccardo, M., Rao, S. Vittal, and Soncini, A., “CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes”, Journal of Computational Chemistry, vol. 39, pp. 328–337, 2018.
A. Soncini, “Charge and spin currents in open-shell molecules: A unified description of NMR and EPR observables”, Journal of chemical theory and computation, vol. 3, pp. 2243–2257, 2007.
A. Soncini and Van den Heuvel, W., “Communication: Paramagnetic NMR chemical shift in a spin state subject to zero-field splitting”, The Journal of chemical physics, vol. 138, p. 021103, 2013.
A. Soncini and Van den Heuvel, W., “Complete spectrum of the infinite-U Hubbard ring using group theory”, The Journal of chemical physics, vol. 140, p. 184113, 2014.
W. Van den Heuvel, Calvello, S., and Soncini, A., “Configuration-averaged 4f orbitals in ab initio calculations of low-lying crystal field levels in lanthanide (III) complexes”, Physical Chemistry Chemical Physics, 2016.
A. Soncini, Havenith, R. W. A., Fowler, P. W., Jenneskens, L. W., and Steiner, E., “Control of the diatropic $π$ ring current in strained benzenes: Effects of annelation with cyclopropa, cyclobuta, and cyclobutadieno clamping groups”, The Journal of Organic Chemistry, vol. 67, pp. 4753–4758, 2002.
A. Soncini and Fowler, P. W., “Counter-Rotating Spin-Polarised Ring Currents in Odd-Electron Carbocycles”, Chemistry–A European Journal, vol. 19, pp. 1740–1746, 2013.
A. Soncini and Lazzeretti, P., “Critique of the Multipath Model for 1J (C, C) Nuclear Spin–Spin Coupling via Electron Current Induced by 13C Nuclear Magnetic Dipoles”, ChemPhysChem, vol. 7, pp. 679–684, 2006.
E. Steiner, Fowler, P. W., Soncini, A., and Jenneskens, L. W., “Current-density maps as probes of aromaticity: global and Clar $π$ ring currents in totally resonant polycyclic aromatic hydrocarbons”, Faraday Discussions, vol. 135, pp. 309–323, 2007.
D
G. A. Burley, Avent, A. G., Gol’dt, I. V., Hitchcock, P. B., Al-Matar, H., Paolucci, D., Paolucci, F., Fowler, P. W., Soncini, A., Street, J. M., and , “Design and synthesis of multi-component 18$π$ annulenic fluorofullerene ensembles suitable for donor–acceptor applications”, Organic & Biomolecular Chemistry, vol. 2, pp. 319–329, 2004.
M. Piccardo, Soncini, A., Fowler, P. W., Monaco, G., and Zanasi, R., “Design of annulene-within-an-annulene systems by the altanisation approach. A study of altan-[n]annulenes”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 22, pp. 5476-5486, 2020.
G. A. Burley, Fowler, P. W., Soncini, A., Sandall, J. P. B., and Taylor, R., “A diatropic ring current in a fluorofullerene trannulene”, Chemical Communications, pp. 3042–3043, 2003.
W. Van den Heuvel and Soncini, A., “Dirac cones in the spectrum of bond-decorated graphenes”, The Journal of chemical physics, vol. 140, p. 234114, 2014.
D. E. Bean, Fowler, P. W., and Soncini, A., “Double aromaticity and ring currents in open-shell systems”, Chemical Physics Letters, vol. 483, pp. 193–197, 2009.
E
S. Calvello and Soncini, A., “Effect of magnetic anisotropy on direct chiral discrimination in paramagnetic NMR spectroscopy”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 22, pp. 8427-8441, 2020.