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 …
Constrained density functional theory
B Kaduk, T Kowalczyk, T Van Voorhis - Chemical reviews, 2012 - ACS Publications
Among the diverse and ever-expanding array of approaches to the electronic structure
problem, the rise of approximate density functional theory (DFT) as the method of choice for …
problem, the rise of approximate density functional theory (DFT) as the method of choice for …
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 …
n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
C Angeli, R Cimiraglia, JP Malrieu - The Journal of chemical physics, 2002 - pubs.aip.org
The n-electron valence state perturbation theory is reformulated in a spin-free formalism,
concentrating on the “strongly contracted” and “partially contracted” variants. The new …
concentrating on the “strongly contracted” and “partially contracted” variants. The new …
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
F Neese - Coordination Chemistry Reviews, 2009 - Elsevier
This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …
to the calculation of molecular properties of inorganic compounds. After introducing some …
Electronic structure of bis (imino) pyridine iron dichloride, monochloride, and neutral ligand complexes: a combined structural, spectroscopic, and computational study
SC Bart, K Chłopek, E Bill, MW Bouwkamp… - Journal of the …, 2006 - ACS Publications
The electronic structure of a family of bis (imino) pyridine iron dihalide, monohalide, and
neutral ligand compounds has been investigated by spectroscopic and computational …
neutral ligand compounds has been investigated by spectroscopic and computational …
Universal theoretical approach to extract anisotropic spin hamiltonians
Monometallic Ni (II) and Co (II) complexes with large magnetic anisotropy are studied using
correlated wave function based ab initio calculations. Based on the effective Hamiltonian …
correlated wave function based ab initio calculations. Based on the effective Hamiltonian …
A spectroscopy oriented configuration interaction procedure
F Neese - The Journal of chemical physics, 2003 - pubs.aip.org
A multireference configuration interaction (MR-CI) based method (S pectroscopy OR iented
CI, SORCI) is proposed to calculate energy differences between several electronic states of …
CI, SORCI) is proposed to calculate energy differences between several electronic states of …
Screened hybrid functional applied to 33 transition-metal perovskites LaO ( = Sc–Cu): Influence of the exchange mixing parameter on the structural …
J He, C Franchini - Physical Review B—Condensed Matter and Materials …, 2012 - APS
We assess the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid density
functional scheme applied to the perovskite family La MO 3 (M= Sc–Cu) and discuss the role …
functional scheme applied to the perovskite family La MO 3 (M= Sc–Cu) and discuss the role …
Analysis and Interpretation of Metal-Radical Coupling in a Series of Square Planar Nickel Complexes: Correlated Ab Initio and Density Functional Investigation of [Ni(LISQ)2] (LISQ=3,5 …
D Herebian, KE Wieghardt, F Neese - Journal of the American …, 2003 - ACS Publications
This paper reports a detailed theoretical study of the interaction between a central low-spin
d8 nickel ion and two N, N-coordinating diiminobenzosemiquinonate (1-) ligands in a …
d8 nickel ion and two N, N-coordinating diiminobenzosemiquinonate (1-) ligands in a …