Zobrazeno 1 - 10
of 230
pro vyhledávání: '"Soncini, Alessandro"'
Publikováno v:
Quantum Materials Research 2020; 1:e200003 Special Issue "SMM in memory of Prof A. Bencini"
We present a computational investigation of the intramolecular exchange coupling in [LnPc$_2$]$^0$ (Ln = Tb, Dy, Ho, and Er) between the Ln$^{3+}$ 4f electrons and the spin-1/2 radical on the phthalocyanine ligands. A series of ab initio multi-config
Externí odkaz:
http://arxiv.org/abs/2001.09420
Autor:
Vignesh, Kuduva R., Soncini, Alessandro, Langley, Stuart K., Wernsdorfer, Wolfgang, Murray, Keith S., Rajaraman, Gopalan
Toroidal quantum states are most promising for building quantum computing and information storage devices as they are insensitive to homogeneous magnetic fields, but interact with charge and spin currents, allowing this moment to be manipulated purel
Externí odkaz:
http://arxiv.org/abs/1710.04082
We have developed and implemented a new ab initio code, CERES (Computational Emulator of Rare Earth Systems), completely written in C++11, which is dedicated to the efficient calculation of the electronic structure and magnetic properties of the crys
Externí odkaz:
http://arxiv.org/abs/1709.10315
Autor:
Soncini, Alessandro, Calvello, Simone
Publikováno v:
Phys. Rev. Lett. 116, 163001 (2016)
A recently proposed theory of chiral discrimination in NMR spectroscopy based on the detection of a molecular electric polarization $\mathbf{P}$ rotating in a plane perpendicular to the NMR magnetic field [A. D. Buckingham, J. Chem. Phys. $\mathbf{14
Externí odkaz:
http://arxiv.org/abs/1604.01626
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 calculations followed by state interaction with spin-orbit coup
Externí odkaz:
http://arxiv.org/abs/1509.00974
Akademický článek
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Publikováno v:
J. Chem. Phys. 140, 234114 (2014)
We present a two-band model based on periodic H\"uckel theory, which is capable of predicting the existence and position of Dirac cones in the first Brillouin zone of an infinite class of two-dimensional periodic carbon networks, obtained by systemat
Externí odkaz:
http://arxiv.org/abs/1403.2210
Publikováno v:
J. Chem. Phys. 140, 184113 (2014)
We present a full analytical solution of the multiconfigurational strongly-correlated mixed-valence problem corresponding to the $N$-Hubbard ring filled with $N-1$ electrons, and infinite on-site repulsion. While the eigenvalues and the eigenstates o
Externí odkaz:
http://arxiv.org/abs/1403.1624
Publikováno v:
J. Chem. Phys. 138, 021103 (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 in contradiction with a previous proposal. We present a simple app
Externí odkaz:
http://arxiv.org/abs/1212.3830
Publikováno v:
J. Chem. Phys. 138, 054113 (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 for closed-shell molecules. The shielding tensor is defined as a s
Externí odkaz:
http://arxiv.org/abs/1211.5891