List of Publications
“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.
, “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.
, “Aromatization of fulvene by complexation with lithium”, Organic letters, vol. 12, no. 21, pp. 4880–4883, 2010.
, “Carbonate-Bridged Lanthanoid Triangles: Single-Molecule Magnet Behavior, Inelastic Neutron Scattering, and Ab Initio Studies”, Inorganic Chemistry, vol. 55, p. 5201, 2016.
, “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.
, “Communication: Paramagnetic NMR chemical shift in a spin state subject to zero-field splitting”, The Journal of chemical physics, vol. 138, p. 021103, 2013.
, “Complete spectrum of the infinite-U Hubbard ring using group theory”, The Journal of chemical physics, vol. 140, p. 184113, 2014.
, “Configuration-averaged 4f orbitals in ab initio calculations of low-lying crystal field levels in lanthanide (III) complexes”, Physical Chemistry Chemical Physics, 2016.
, “Counter-Rotating Spin-Polarised Ring Currents in Odd-Electron Carbocycles”, Chemistry–A European Journal, vol. 19, pp. 1740–1746, 2013.
, “Dirac cones in the spectrum of bond-decorated graphenes”, The Journal of chemical physics, vol. 140, p. 234114, 2014.
, “An electrostatic model for the determination of magnetic anisotropy in dysprosium complexes”, Nature communications, vol. 4, 2013.
, “Ferrotoroidic ground state in a heterometallic CrIIIDyIII6 complex displaying slow magnetic relaxation”, Nature Communications, vol. 8, p. 1023, 2017.
, “Few-layered graphene growth by carbon implantation into polycrystalline nickel substrate”, in COMMAD 2012, 2012.
, “A full-pivoting algorithm for the Cholesky decomposition of two-electron repulsion and spin-orbit coupling integrals”, Journal of Computational Chemistry, vol. 38, pp. 2775–2783, 2017.
, “Magnetic Excitations in Polyoxotungstate-Supported Lanthanoid Single-Molecule Magnets: An Inelastic Neutron Scattering and ab Initio Study”, Inorganic Chemistry, vol. 56, pp. 378-394, 2017.
, “Metal Cluster Electrides: A New Type of Molecular Electride with Delocalised Polyattractor Character”, Chemistry - A European Journal, vol. 24, pp. 9853–9859, 2018.
, “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.
, “Molecular spintronics using single-molecule magnets under irradiation”, Physical Review B, vol. 99, p. 245404, 2019.
, “NMR chemical shift as analytical derivative of the Helmholtz free energy”, The Journal of chemical physics, vol. 138, p. 054113, 2013.
, “NMR chemical shift in an electronic state with arbitrary degeneracy”, Physical review letters, vol. 109, no. 7, p. 073001, 2012.
, “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.
, “Radical-lanthanide ferromagnetic interaction in a TbIII bis-phthalocyaninato complex”, Phys. Rev. Materials, vol. 2, p. 024405, 2018.
, “Relay-Like Exchange Mechanism through a Spin Radical between TbPc2 Molecules and Graphene/Ni(111) Substrates”, ACS Nano, vol. 10, pp. 9353-9360, 2016.
, “Room temperature chiral discrimination in paramagnetic NMR spectroscopy”, Physical Review Letters, vol. 116, p. 163001, 2016.
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