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- Marcus J Giansiracusa, Michele Vonci, +7 authors Colette Boskovic
- Inorganic chemistry
- 2016

Optimization of literature synthetic procedures has afforded, in moderate yield, homogeneous and crystalline samples of the five analogues Na11[{RE(OH2)}3CO3(PW9O34)2] (1-RE; RE = Y, Tb, Dy, Ho, andâ€¦ (More)

- Michele Vonci, Marcus J Giansiracusa, +7 authors Colette Boskovic
- Inorganic chemistry
- 2017

Inelastic neutron scattering (INS) has been used to investigate the crystal field (CF) magnetic excitations of the analogs of the most representative lanthanoid-polyoxometalate single-molecule magnetâ€¦ (More)

- Simone Marocchi, Andrea Candini, +15 authors Valerio Bellini
- ACS nano
- 2016

We investigate the electronic and magnetic properties of \ce{TbPc2} single ion magnets adsorbed on a graphene/Ni(111) substrate, by density-functional theory (DFT), ab-initio complete active spaceâ€¦ (More)

- Willem Van den Heuvel, Alessandro Soncini
- Physical review letters
- 2012

We present a theory of nuclear magnetic resonance shielding tensors for electronic states with arbitrary degeneracy. The shieldings are here expressed in terms of generalized Zeeman (g((k))) andâ€¦ (More)

- Alessandro Soncini, Willem Van den Heuvel
- The Journal of chemical physics
- 2013

We derive a general formula for the paramagnetic NMR nuclear shielding tensor of an open-shell molecule in a pure spin state, subject to a zero-field splitting (ZFS). Our findings are inâ€¦ (More)

- Willem Van den Heuvel, Alessandro Soncini
- The Journal of chemical physics
- 2013

We present a theory for the temperature-dependent nuclear magnetic shielding tensor of molecules with arbitrary electronic structure. The theory is a generalization of Ramsey's theory forâ€¦ (More)

- Michele Vonci, Marcus J Giansiracusa, +8 authors Colette Boskovic
- Chemical communications
- 2016

Ab initio calculations carried out on the Tb analogue of the single-molecule magnet family Na9[Ln(W5O18)2] (Ln = Nd, Gd, Ho and Er) have allowed interpretation of the inelastic neutron scatteringâ€¦ (More)

- Willem Van den Heuvel, Liviu F. Chibotaru
- Inorganic chemistry
- 2009

The recently synthesized heterotrimetallic complex [Co(2)PdCl(2)(dpa)(4)] shows an unusual temperature-independent paramagnetism (TIP), extending over the whole experimental temperature range (0-300â€¦ (More)

- Willem Van den Heuvel, Simone Calvello, Alessandro Soncini
- Physical chemistry chemical physics : PCCP
- 2016

A successful and commonly used ab initio method for the calculation of crystal field levels and magnetic anisotropy of lanthanide complexes consists of spin-adapted state-averaged CASSCF calculationsâ€¦ (More)

- Willem Van den Heuvel, Marc F A Hendrickx, Arnout Ceulemans
- Inorganic chemistry
- 2007

CASPT2 calculations reveal that the ligand field splitting parameter Delta(o) of [Os(CN)6]3- is much higher than previously proposed values of +/-38,000 cm(-1). In line with the expected increaseâ€¦ (More)