Do diradicals behave like radicals?
This review sets out to understand the reactivity of diradicals and how that may differ from
monoradicals. In the first part of the review, we delineate the electronic structure of a …
monoradicals. In the first part of the review, we delineate the electronic structure of a …
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians
JP Malrieu, R Caballol, CJ Calzado, C De Graaf… - Chemical …, 2014 - ACS Publications
Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
OpenMolcas: From source code to insight
In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …
chemistry community to collaborate. The open-source project already includes a large …
First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
M Atanasov, D Aravena, E Suturina, E Bill… - Coordination Chemistry …, 2015 - Elsevier
In this review, a self-contained (although brief) introduction to electronic structure
calculations for single molecule magnet (SMM) properties is provided in conjunction with …
calculations for single molecule magnet (SMM) properties is provided in conjunction with …
Spin-pure stochastic-CASSCF via GUGA-FCIQMC applied to iron–sulfur clusters
W Dobrautz, O Weser, NA Bogdanov… - Journal of Chemical …, 2021 - ACS Publications
In this work, we demonstrate how to efficiently compute the one-and two-body reduced
density matrices within the spin-adapted full configuration interaction quantum Monte Carlo …
density matrices within the spin-adapted full configuration interaction quantum Monte Carlo …
[HTML][HTML] Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates
NA Bogdanov, G Li Manni, S Sharma, O Gunnarsson… - Nature Physics, 2022 - nature.com
Cuprates with corner-sharing CuO4 plaquettes have received much attention owing to the
discoveries of high-temperature superconductivity and exotic states where spin and charge …
discoveries of high-temperature superconductivity and exotic states where spin and charge …
Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed …
The accurate description of magnetic level energetics in oligonuclear exchange-coupled
transition-metal complexes remains a formidable challenge for quantum chemistry. The …
transition-metal complexes remains a formidable challenge for quantum chemistry. The …
Optimization of large determinant expansions in quantum Monte Carlo
We present a new method for the optimization of large configuration interaction (CI)
expansions in the quantum Monte Carlo (QMC) framework. The central idea here is to …
expansions in the quantum Monte Carlo (QMC) framework. The central idea here is to …
Meeting the challenge of magnetic coupling in a triply-bridged chromium dimer: complementary broken-symmetry density functional theory and multireference density …
DA Pantazis - Journal of chemical theory and computation, 2019 - ACS Publications
Face-sharing octahedral dinuclear Cr (III) compounds with d3–d3 electronic configurations
represent nontrivial examples of electronic complexity, posing particular challenges for …
represent nontrivial examples of electronic complexity, posing particular challenges for …
Theoretical determination of the zero-field splitting in copper acetate monohydrate
R Maurice, K Sivalingam, D Ganyushin… - Inorganic …, 2011 - ACS Publications
The zero-field splitting of the copper acetate monohydrate complex is studied using wave
function based calculations. The anisotropy parameters extracted from highly correlated …
function based calculations. The anisotropy parameters extracted from highly correlated …