Local structure of Mn4+ and Fe3+ spin probes in layered LiAlO2 oxide by modelling of zero-field splitting parameters

Total scattering investigation of materials for clean energy applications: The importance of the local structure

(2011) Lorenzo Malavasi   DALTON TRANSACTIONS

Positive Electrode Materials for Li-Ion and Li-Batteries†

(2010) Brian L. Ellis et al.   CHEMISTRY OF MATERIALS

Investigation of the Zero-Field Splitting in Six- and Seven-Coordinate Mononuclear MnII Complexes with N/O-Based Ligands by Combining EPR Spectroscopy and Quantum Chemistry

(2010) Jordi Rich et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

High-Frequency Electron Paramagnetic Resonance Analysis of the Oxidation State and Local Structure of Ni and Mn Ions in Ni,Mn-Codoped LiCoO2

(2010) R. Stoyanova et al.   INORGANIC CHEMISTRY

Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches

(2010) Carole Duboc et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Multiconfigurational ab Initio Study of the Zero-Field Splitting in the Di- and Trivalent Hexaquo−Chromium Complexes

(2009) Dimitrios G. Liakos et al.   INORGANIC CHEMISTRY

Local Coordination of Fe3+in Layered LiCo1−yAlyO2Oxides Determined by High-Frequency Electron Paramagnetic Resonance Spectroscopy

(2009) R. Stoyanova et al.   INORGANIC CHEMISTRY

Family of V(III)-Tristhiolato Complexes Relevant to Functional Models of Vanadium Nitrogenase: Synthesis and Electronic Structure Investigations by Means of High-Frequency and -Field Electron Paramagnetic Resonance Coupled to Quantum Chemical Computations.

(2009) Shengfa Ye et al.   INORGANIC CHEMISTRY

Fe3+ and Ni3+ impurity distribution and electrochemical performance of LiCoO2 electrode materials for lithium ion batteries

(2009) R. Alcántara et al.   JOURNAL OF POWER SOURCES

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Definition of Magneto-Structural Correlations for the MnIIIon

(2008) Carole Duboc et al.   CHEMISTRY-A EUROPEAN JOURNAL

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

Syntheses, X-ray Structures, Solid State High-Field Electron Paramagnetic Resonance, and Density-Functional Theory Investigations on Chloro and Aqua MnIIMononuclear Complexes with Amino-Pyridine Pentadentate Ligands

(2008) Christelle Hureau et al.   INORGANIC CHEMISTRY

Size Effects in Ferroelectric PbTiO3 Nanomaterials Observed by Multi-Frequency Electron Paramagnetic Resonance Spectroscopy

(2008) Emre Erdem et al.   JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

Ab Initio and Coupled-Perturbed Density Functional Theory Estimation of Zero-Field Splittings in MnIITransition Metal Complexes

(2008) Samir Zein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination Compounds

(2007) Samir Zein et al.   INORGANIC CHEMISTRY