List of Publications
“Complete spectrum of the infinite-U Hubbard ring using group theory”, The Journal of chemical physics, vol. 140, p. 184113, 2014.
, “Dirac cones in the spectrum of bond-decorated graphenes”, The Journal of chemical physics, vol. 140, p. 234114, 2014.
, “Communication: Paramagnetic NMR chemical shift in a spin state subject to zero-field splitting”, The Journal of chemical physics, vol. 138, p. 021103, 2013.
, “Counter-Rotating Spin-Polarised Ring Currents in Odd-Electron Carbocycles”, Chemistry–A European Journal, vol. 19, pp. 1740–1746, 2013.
, “An electrostatic model for the determination of magnetic anisotropy in dysprosium complexes”, Nature communications, vol. 4, 2013.
, “NMR chemical shift as analytical derivative of the Helmholtz free energy”, The Journal of chemical physics, vol. 138, p. 054113, 2013.
, “PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d-and f-block complexes”, Journal of computational chemistry, vol. 34, pp. 1164–1175, 2013.
, “Single molecule magnetism in a family of mononuclear β-diketonate lanthanide(III) complexes: rationalization of magnetic anisotropy in complexes of low symmetry”, Chemical Science, vol. 4, pp. 1719–1730, 2013.
, “Few-layered graphene growth by carbon implantation into polycrystalline nickel substrate”, in COMMAD 2012, 2012.
, “NMR chemical shift in an electronic state with arbitrary degeneracy”, Physical review letters, vol. 109, no. 7, p. 073001, 2012.
, “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.
, “Visualising aromaticity of bowl-shaped molecules”, Physical Chemistry Chemical Physics, vol. 13, no. 46, pp. 20637–20643, 2011.
, “Aromatization of fulvene by complexation with lithium”, Organic letters, vol. 12, no. 21, pp. 4880–4883, 2010.
, “Molecular Spintronics in Mixed-Valence Magnetic Dimers: The Double-Exchange Blockade Mechanism”, Journal of the American Chemical Society, vol. 132, no. 23, pp. 8106–8114, 2010.
, “Molecular spintronics using noncollinear magnetic molecules”, Physical Review B, vol. 81, no. 13, p. 132403, 2010.
, “Double aromaticity and ring currents in open-shell systems”, Chemical Physics Letters, vol. 483, pp. 193–197, 2009.
, “Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules”, Physical Chemistry Chemical Physics, vol. 11, pp. 5489–5498, 2009.
, “Aromaticity of ring carbo-mers of [N] annulenes and [N] cycloalkanes”, Physical Chemistry Chemical Physics, vol. 10, pp. 957–964, 2008.
, “Maps of current density using density-functional methods”, The Journal of Chemical Physics, vol. 129, p. 074101, 2008.
, “Nonperturbative ab initio calculations in strong magnetic fields using London orbitals”, The Journal of Chemical Physics, vol. 129, p. 154114, 2008.
, “The origin of nonmagnetic Kramers doublets in the ground state of dysprosium triangles: Evidence for a toroidal magnetic moment”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 47, pp. 4126-4129, 2008.
, “Response tensors for chiral discrimination in NMR spectroscopy”, Theoretical Chemistry Accounts, vol. 119, pp. 99–106, 2008.
, “Ring-current aromaticity in open-shell systems”, Chemical Physics Letters, vol. 450, pp. 431–436, 2008.
, “Toroidal magnetic states in molecular wheels: Interplay between isotropic exchange interactions and local magnetic anisotropy”, Physical Review B, vol. 77, p. 220406, 2008.
, “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.
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