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 …
Relativistic calculations of magnetic resonance parameters: background and some recent developments
J Autschbach - … Transactions of the Royal Society A …, 2014 - royalsocietypublishing.org
This article outlines some basic concepts of relativistic quantum chemistry and recent
developments of relativistic methods for the calculation of the molecular properties that …
developments of relativistic methods for the calculation of the molecular properties that …
A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors
D Ganyushin, F Neese - The Journal of Chemical Physics, 2013 - pubs.aip.org
In this work, a relativistic version of the state-averaged complete active space self-consistent
field method is developed (spin-orbit coupled state-averaged complete active space self …
field method is developed (spin-orbit coupled state-averaged complete active space self …
Evaluating f-Orbital Participation in the UV═E Multiple Bonds of [U(E)(NR2)3] (E = O, NSiMe3, NAd; R = SiMe3)
The reaction of 1 equiv of 1-azidoadamantane with [UIII (NR2) 3](R= SiMe3) in Et2O results
in the formation of [UV (NR2) 3 (NAd)](1, Ad= 1-adamantyl) in good yields. The electronic …
in the formation of [UV (NR2) 3 (NAd)](1, Ad= 1-adamantyl) in good yields. The electronic …
Understanding covalency in molecular f-block compounds from the synergy of spectroscopy and quantum chemistry
N Kaltsoyannis, A Kerridge - Nature Reviews Chemistry, 2024 - nature.com
One of the most intensely studied areas of f-block chemistry is the nature of the bonds
between the f-element and another species, and in particular the role played by covalency …
between the f-element and another species, and in particular the role played by covalency …
Magnetic Properties and Electronic Structure of Neptunyl (VI) Complexes: Wavefunctions, Orbitals, and Crystal‐Field Models
F Gendron, D Páez‐Hernández… - … A European Journal, 2014 - Wiley Online Library
The electronic structure and magnetic properties of neptunyl (VI), NpO22+, and two neptunyl
complexes,[NpO2 (NO3) 3]− and [NpO2Cl4] 2−, were studied with a combination of …
complexes,[NpO2 (NO3) 3]− and [NpO2Cl4] 2−, were studied with a combination of …
Theoretical understanding of anisotropy in molecular nanomagnets
LF Chibotaru - Molecular nanomagnets and related phenomena, 2015 - Springer
The study of magnetic anisotropy in metal complexes is at the forefront of current molecular
magnetism research because it represents the key property for potential application of …
magnetism research because it represents the key property for potential application of …
Quantifying the σ and π interactions between U (V) f orbitals and halide, alkyl, alkoxide, amide and ketimide ligands
WW Lukens, NM Edelstein, N Magnani… - Journal of the …, 2013 - ACS Publications
f Orbital bonding in actinide and lanthanide complexes is critical to their behavior in a variety
of areas from separations to magnetic properties. Octahedral f1 hexahalide complexes have …
of areas from separations to magnetic properties. Octahedral f1 hexahalide complexes have …
Ab initio methodology for pseudospin Hamiltonians of anisotropic magnetic complexes
LF Chibotaru - Adv. Chem. Phys, 2013 - Wiley Online Library
Ab initio methodology for pseudospin Hamiltonians of anisotropic magnetic complexes
Page 402 AB INITIO METHODOLOGY FOR PSEUDOSPIN HAMILTONIANS OF …
Page 402 AB INITIO METHODOLOGY FOR PSEUDOSPIN HAMILTONIANS OF …
Increasing the applicability of density functional theory. IV. Consequences of ionization-potential improved exchange-correlation potentials
P Verma, RJ Bartlett - The Journal of chemical physics, 2014 - pubs.aip.org
This paper's objective is to create a “consistent” mean-field based Kohn-Sham (KS) density
functional theory (DFT) meaning the functional should not only provide good total energy …
functional theory (DFT) meaning the functional should not only provide good total energy …