Oxygen defects and surface chemistry of ceria: quantum chemical studies compared to experiment
As one of the most significant rare earth oxides, ceria (CeO 2) has attracted much interest
over the past decades. In catalysis, 1, 2 CeO2 serves as a widely used support material and …
over the past decades. In catalysis, 1, 2 CeO2 serves as a widely used support material and …
Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Magnetic field effects in biology from the perspective of the radical pair mechanism
H Zadeh-Haghighi, C Simon - Journal of the Royal …, 2022 - royalsocietypublishing.org
Hundreds of studies have found that weak magnetic fields can significantly influence various
biological systems. However, the underlying mechanisms behind these phenomena remain …
biological systems. However, the underlying mechanisms behind these phenomena remain …
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 …
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 …
Effect of Fock exchange on the electronic structure and magnetic coupling in NiO
The effect of Fock exchange on the periodic description of the geometrical structure, elastic
constants, and electronic and magnetic properties of NiO is analyzed. Hybrid density …
constants, and electronic and magnetic properties of NiO is analyzed. Hybrid density …
Theoretical Evidence for the Singlet Diradical Character of Square Planar Nickel Complexes Containing Two o-Semiquinonato Type Ligands
V Bachler, G Olbrich, F Neese, K Wieghardt - Inorganic chemistry, 2002 - ACS Publications
Density functional theory and complete active space self-consistent field computations are
applied to elucidate the singlet diradical character of square planar, diamagnetic nickel …
applied to elucidate the singlet diradical character of square planar, diamagnetic nickel …
Spin exchange interactions and magnetic structures of extended magnetic solids with localized spins: theoretical descriptions on formal, quantitative and qualitative …
MH Whangbo, HJ Koo, D Dai - Journal of Solid State Chemistry, 2003 - Elsevier
Low-energy excitation energies of a magnetic solid with localized spins are probed by
magnetic susceptibility, neutron scattering and Raman scattering measurements, and are …
magnetic susceptibility, neutron scattering and Raman scattering measurements, and are …
Density functional theory: Foundations reviewed
ES Kryachko, EV Ludena - Physics Reports, 2014 - Elsevier
Guided by the above motto (quotation), we review a broad range of issues lying at the
foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in …
foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in …
Spin Hamiltonians in magnets: Theories and computations
The effective spin Hamiltonian method has drawn considerable attention for its power to
explain and predict magnetic properties in various intriguing materials. In this review, we …
explain and predict magnetic properties in various intriguing materials. In this review, we …