Search
Now showing items 1-10 of 41
Article
First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors
(American Physical Society, 2006)
A general mapping between the energy of pertinent magnetic solutions and the diagonal terms of the spin Hamiltonian in a local representation provides the first general framework to extract accurate values for the many ...
Article
Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones
(American Institute of Physics Publising LLC, 2012)
A new multireference configuration interaction method using localised orbitals is proposed, in which a molecular system is divided into regions of unequal importance. The advantage of dealing with local orbitals, i.e., ...
Article
Light-Induced Control of the Spin Distribution on Cu⁻Dithiolene Complexes: A Correlated Ab Initio Study
(MDPI, 2019)
Metal dithiolene complexes-M(dmit)₂-are key building blocks for magnetic, conducting, and optical molecular materials, with singular electronic structures resulting from the mixing of the metal and dmit ligand orbitals. ...
Article
The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods
(American Institute of Physics Publising LLC, 2012)
The use of multireference perturbation theory (MRPT) for the calculation of the magnetic coupling in binuclear complexes has shown to give poor results if applied on a minimal active space complete active space self-consistent ...
Article
Theoretical study of the photoconduction and photomagnetism of the BPY[Ni(dmit)2]2 molecular crystal
(Royal Society of Chemistry, 2019)
The BPY[Ni(dmit)2]2 molecular crystal synthesized by Naito and coworkers (J. Am. Chem. Soc., 2012, 134, 18656) was characterized as a photo-magnetic-conductor. This crystal is a nonmagnetic semiconductor in the dark and ...
Article
Exploring the potential as molecular quantum-dot cellular automata of a mixed-valence Ru2 complex deposited on Au(111) surface
(Royal Society of Chemistry, 2023-03-21)
A key requirement for the implementation of molecular quantum dot cellular automata (mQCA) is the ordered attachment of molecules on surfaces. In this work we explore by means of stateof- the art quantum chemistry ...
Article
Local character of magnetic coupling in ionic solids
(American Physical Society, 1999)
Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy differences associated with quantum states defining the Heisenberg constant J. For a series of ionic solids ...
Article
Microscopic origins of the ferromagnetic exchange coupling in oxoverdazyl-based Cu(II) complex
(American Institute of Physics Publising LLC, 2010)
The exchange channels governing the experimentally reported coupling constant Jexpt=6 cm−1 value in the verdazyl-ligand based Cu II complex Cu hfac 2 imvdz are inspected using wave function-based difference dedicated ...
Article
Electronic structure of Ca Cu2 O3: Spin ladder versus one-dimensional spin chain
(American Physical Society, 2005)
Quantum chemical calculations on embedded cluster models have been performed to extract accurate estimates of the magnetic coupling J and hopping parameters t of CaCu2O3. It is shown that this copper oxide compound is ...
Article
Four-spin cyclic exchange in spin ladder cuprates
(American Physical Society, 2003)
The four-spin cyclic exchange term Jring of three spin-ladder cuprates (SrCu2O3, Sr2Cu3O5, and CaCu2O3) has been calculated from ab initio quantum chemistry calculations. For the first two compounds, a non-negligible cyclic ...