First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets

By M. Atanasov, D. Aravena, E. Suturina, E. Bill, D. Maganas, Frank Neese. 2015

283 citations recorded by the source corpus.

Subfields: Biophysics, Electronic, Optical and Magnetic Materials, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/bc28b5be50ec04978d891cd41ebb3d198b9ebfa8

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Biophysics

1. A. Zabala‐Lekuona
2. J. Seco
3. Frank Neese
4. E. Colacio

In Electronic, Optical and Magnetic Materials

1. A. Zabala‐Lekuona
2. J. Seco
3. Frank Neese
4. E. Colacio
5. Dimitrios A. Pantazis
6. M. Orio

In Materials Chemistry

1. A. Zabala‐Lekuona
2. J. Seco
3. Frank Neese
4. E. Colacio

Citations in the corpus

• Single-Molecule Magnets: From Mn12-ac to dysprosium metallocenes, a travel in time (2021, methodology): “They were motivated by the fact that calculations on the hypothetical [Co(C(SiMe 3 ) 3 ) 2 ] predicted a ground state with L = 3 arising from a non-Aufbau 3d-orbital filling [50].”
• Software update: the ORCA program system, version 4.0 (2018, methodology): “New in ORCA 4.0 are the capabilities to directly calculate the magnetic susceptibility from a MR-QDPT calculation 39,48 as well as nuclear magnetic resonance properties (chemical shifts and spin-spin couplings) at the SCF and DFT level using gauge-including atomic orbitals (GIAOs).”