Add to ORKGFirst-principles simulations of the properties of molecular magnetic materials, such as low spin (LS)-high spin (HS) transition (or spin-crossover, SCO) and exchange interactions, require accurate description of the Coulomb correlations of the localized d/f-electrons on the magnetic centers. However...First-principles simulations of the properties of molecular magnetic materials, such as low spin (LS)-high spin (HS) transition (or spin-crossover, SCO) and exchange interactions, require accurate description of the Coulomb correlations of the localized d/f-electrons on the magnetic centers. However...中国科学院计算机网络信息中心超级计算中心
Low-dimensional magnetic materials show novel properties that is not seen in bulk magnets. The weak ...
Cu(pyz)(NO3)2 is a quasi-one-dimensional molecular antiferromagnet that exhibits three-dimensional l...
Low-dimensional magnetic materials show novel properties that is not seen in bulk magnets. The weak ...
The use of small molecule density functional theory calculations to enhance and complement experimen...
After a general introduction into the field of molecular magnets the discussion focuses on a more s...
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model is outli...
Single-molecule magnets are perspective materials for molecular spintronic applications. Predictions...
In this paper it is argued that the use of density functional theory (DFT) to solve the exact, non-r...
In this paper it is argued that the use of density functional theory (DFT) to solve the exact, non-r...
In this article, correlated studies on a test set of 36 small molecules are carried out with both wa...
The 3d-4f exchange interaction plays an important role in many lanthanide based molecular magnetic m...
The performance of density-functional theory to solve the exact, nonrelativistic, many-electron prob...
New method to eliminate the spin-contamination in broken symmetry density functional theory (BS DFT)...
在对混合价化合物分类的基础上,将双核耦合模型推广到三核磁耦合体系,重点研究定域与离域两类混合价化合物的磁学性质.以混合价三核锰为例,应用密度泛函理论方法计算了定域与离域[Mn3O(O2CH)6L3]z...
Magnetic materials in which the fundamental building block is molecular have attracted a great deal ...
Low-dimensional magnetic materials show novel properties that is not seen in bulk magnets. The weak ...
Cu(pyz)(NO3)2 is a quasi-one-dimensional molecular antiferromagnet that exhibits three-dimensional l...
Low-dimensional magnetic materials show novel properties that is not seen in bulk magnets. The weak ...
The use of small molecule density functional theory calculations to enhance and complement experimen...
After a general introduction into the field of molecular magnets the discussion focuses on a more s...
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model is outli...
Single-molecule magnets are perspective materials for molecular spintronic applications. Predictions...
In this paper it is argued that the use of density functional theory (DFT) to solve the exact, non-r...
In this paper it is argued that the use of density functional theory (DFT) to solve the exact, non-r...
In this article, correlated studies on a test set of 36 small molecules are carried out with both wa...
The 3d-4f exchange interaction plays an important role in many lanthanide based molecular magnetic m...
The performance of density-functional theory to solve the exact, nonrelativistic, many-electron prob...
New method to eliminate the spin-contamination in broken symmetry density functional theory (BS DFT)...
在对混合价化合物分类的基础上,将双核耦合模型推广到三核磁耦合体系,重点研究定域与离域两类混合价化合物的磁学性质.以混合价三核锰为例,应用密度泛函理论方法计算了定域与离域[Mn3O(O2CH)6L3]z...
Magnetic materials in which the fundamental building block is molecular have attracted a great deal ...
Low-dimensional magnetic materials show novel properties that is not seen in bulk magnets. The weak ...
Cu(pyz)(NO3)2 is a quasi-one-dimensional molecular antiferromagnet that exhibits three-dimensional l...
Low-dimensional magnetic materials show novel properties that is not seen in bulk magnets. The weak ...