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 …
[HTML][HTML] Design of magnetic organic molecules and organic magnets: experiment, theory and computation with application and recent advances
We begin by reviewing the early developments in the synthesis of high-spin organic
molecules and the simultaneous rationalization of the ground states of high spin. A number …
molecules and the simultaneous rationalization of the ground states of high spin. A number …
Broken-symmetry density functional theory investigation on bis-nitronyl nitroxide diradicals: influence of length and aromaticity of couplers
A series of nitronyl nitroxide (NN) diradicals with linear conjugated couplers and another
series with aromatic couplers have been investigated by the broken-symmetry (BS) DFT …
series with aromatic couplers have been investigated by the broken-symmetry (BS) DFT …
Phenylene Coupling of Methylene Sites. The Spin States of Bis(X−methylene)-p-phenylenes and Bis(chloromethylene)-m-phenylene
We judge the energetic sequence of spin states in substituted methylenes by ab initio
multiconfigurational computations and, where feasible, density functional modeling …
multiconfigurational computations and, where feasible, density functional modeling …
The Triplet–Singlet Gap in the m-Xylylene Radical: A Not So Simple One
Meta-benzoquinodimethane (MBQDM) or m-xylylene provides a model for larger organic
diradicals, the triplet–singlet gap being the key property. In the present work this energy …
diradicals, the triplet–singlet gap being the key property. In the present work this energy …
[图书][B] Theoretical and computational aspects of magnetic organic molecules
Organic materials with extraordinary magnetic properties promise a wide range of light,
flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic …
flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic …
Systematic approach to design organic magnetic molecules: strongly coupled diradicals with ethylene coupler
The intramolecular magnetic coupling constant (J) values of diradical systems linked with
two monoradicals through a coupler (para-substituted phenyl acetylene (Model I), meta …
two monoradicals through a coupler (para-substituted phenyl acetylene (Model I), meta …
Antiaromatic Molecules as Magnetic Couplers: A Computational Quest
In this study, we investigate a set of organic diradical structures in which two oxo-verdazyl
radicals are selected as radical spin centers that are connected (coupled) via six coupler …
radicals are selected as radical spin centers that are connected (coupled) via six coupler …
Quantum chemical approaches for controlling and evaluating intramolecular magnetic interactions in organic diradicals
In this review, rational design strategies for pure organic high‐spin molecules with strong
intramolecular magnetic interactions are presented, mostly focusing on the design of …
intramolecular magnetic interactions are presented, mostly focusing on the design of …
First-principle design of Blatter's diradicals with strong ferromagnetic exchange interactions
The stable organic diradicals that exhibit strong intramolecular ferromagnetic exchange
interactions are suitable building blocks for organic magnetic materials (OMMs). Based on …
interactions are suitable building blocks for organic magnetic materials (OMMs). Based on …