Research Areas
Hysteretic behavior for neutral radicals
The physical reasons for the broad hysteretic loop of TTTA is investigated by ab initio methods (CCSDT/DDCI). We are trying to go from the microscopic scale to macroscopic properties.
- Room-Temperature Magnetic Bistability in Organic Radical Crystals Science 1999, 286, 261–262.
- Magnetic bistability: From microscopic to macroscopic understandings of hysteretic behavior using ab initio calculations Physical Review B, 2009, 79, 094428.
Multifunctionality for radicals
Radicals are bearing an unpaired electron which is a carrier of magnetic as well as conduction properties. However, merging those properties is currently extremely hard, that's why we are trying to give new ways to combine both properties via the calculation of relevant parameters.
- Magnetic and conduction properties in 1D organic radical materials: an ab initio inspection for a challenging quest Phys. Chem. Chem. Phys., 2011, 13, 6657–6661
- Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations The Journal of Chemical Physics 2002, 116, 3985-4000.
- Resonating Valence Bond Ground State in Oxygen-Functionalized Phenalenyl-Based Neutral Radical Molecular Conductors Journal of the American Chemical Society 2006, 128, 1982-1994.
Toward magnetic molecular electronic devices
Conduction for magnetic materials at the nanoscale is probably the future of molecular electronic devices. However, the comprehension of electronic phenomena is still lacking for those compounds, we are trying to fill the gap with simple models to account for electron correlation in those systems.
- Electron-vibrational effects in the tunnel current through polycentric systems. J. Chemical Physics 1998, 229, 223-232.
- Quantized Conductance of a Single Magnetic Atom Physical Review Letters 2009, 102, 086805-4.
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