List of Publications
“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.
, “Ring currents in the porphyrins: $π$ shielding, delocalisation pathways and the central cation”, Organic & Biomolecular Chemistry, vol. 3, pp. 4053–4059, 2005.
, “Full spectral decomposition of ring currents”, The Journal of Physical Chemistry A, vol. 110, pp. 12882–12886, 2006.
, “Maps of current density using density-functional methods”, The Journal of Chemical Physics, vol. 129, p. 074101, 2008.
, “Room temperature chiral discrimination in paramagnetic NMR spectroscopy”, Physical Review Letters, vol. 116, p. 163001, 2016.
, “Invariance of magnetic-field induced current density to a continuous transformation of the origin of the coordinate system”, Chemical Physics Letters, vol. 421, pp. 21–26, 2006.
, “Mechanisms of spin-mixing instabilities in antiferromagnetic molecular wheels”, Physical Review Letters, vol. 99, p. 077204, 2007.
, “Molecular spintronics using noncollinear magnetic molecules”, Physical Review B, vol. 81, no. 13, p. 132403, 2010.
, “Parity-violating contributions to nuclear magnetic shielding”, Physical Review A, vol. 68, p. 033402, 2003.
, “Ring-current aromaticity in open-shell systems”, Chemical Physics Letters, vol. 450, pp. 431–436, 2008.
, “Efficient mapping of ring currents in fullerenes and other curved carbon networks”, Comptes Rendus Chimie, vol. 9, pp. 1085–1093, 2006.
, “Complete spectrum of the infinite-U Hubbard ring using group theory”, The Journal of chemical physics, vol. 140, p. 184113, 2014.
, “Perimeter effects on ring currents in polycyclic aromatic hydrocarbons: Circumcoronene and two hexabenzocoronenes”, Chemistry–A European Journal, vol. 9, pp. 2974–2981, 2003.
, “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.
, “Calculation of electric dipole hypershieldings at the nuclei in the Hellmann–Feynman approximation”, The Journal of Chemical Physics, vol. 120, pp. 3142–3151, 2004.
, “Nuclear spin–spin coupling density functions and the Fermi hole”, The Journal of Chemical Physics, vol. 119, pp. 1343–1349, 2003.
, “Toroidal magnetic states in molecular wheels: Interplay between isotropic exchange interactions and local magnetic anisotropy”, Physical Review B, vol. 77, p. 220406, 2008.
, “Electric-field perturbations of ring currents in $π$ systems”, Chemical Physics Letters, vol. 405, pp. 136–141, 2005.
, “Communication: Paramagnetic NMR chemical shift in a spin state subject to zero-field splitting”, The Journal of chemical physics, vol. 138, p. 021103, 2013.
, “Interpretation of vicinal spin–spin coupling constants in ethane via the current-density induced by nuclear magnetic dipoles”, Chemical Physics Letters, vol. 409, pp. 177–186, 2005.
, “Ipsocentric and allocentric methods of mapping induced current density”, Chemical Physics Letters, vol. 396, pp. 174–181, 2004.
, “Nuclear spin-spin coupling density in molecules”, The Journal of Chemical Physics, vol. 118, pp. 7165–7173, 2003.
, “Parity-violating effects in asymmetric chemical reactions: A theoretical study on the CHFClBr molecule”, Physical Review E, vol. 62, p. 8395, 2000.
, “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.
, “Counter-Rotating Spin-Polarised Ring Currents in Odd-Electron Carbocycles”, Chemistry–A European Journal, vol. 19, pp. 1740–1746, 2013.
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