First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches

Partial oxidation of ethanol on vanadia catalysts on supporting oxides with different redox properties compared to propane

(2012) Benjamin Beck et al.   JOURNAL OF CATALYSIS

L2,3 edge photoabsorption spectra of bulk V2O5: A two components relativistic time dependent density functional theory description with finite cluster model

(2012) Giovanna Fronzoni et al.   JOURNAL OF CHEMICAL PHYSICS

Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds

(2011) Michael Roemelt et al.   INORGANIC CHEMISTRY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Periodic Density Functional Theory Study of VOn Species Supported on the CeO2(111) Surface

(2011) Cristina Popa et al.   Journal of Physical Chemistry C

Optical Excitations in Hematite (α-Fe2O3) via Embedded Cluster Models: A CASPT2 Study

(2011) Peilin Liao et al.   Journal of Physical Chemistry C

Electron Transport in Pure and Doped Hematite

(2011) Peilin Liao et al.   NANO LETTERS

Ab initiocharge transfer multiplet calculations on theL2,3XANES and ELNES of3dtransition metal oxides

(2011) Hidekazu Ikeno et al.   PHYSICAL REVIEW B

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra

(2010) Serena DeBeer George et al.   INORGANIC CHEMISTRY

Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: A periodic electrostatic embedded cluster model study

(2010) Salai Cheettu Ammal et al.   JOURNAL OF CHEMICAL PHYSICS

Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods

(2010) Dimitrios G. Liakos et al.   Journal of Chemical Theory and Computation

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

(2010) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Study of the Effect of (001) TiO2 Anatase Support on V2O5

(2010) Konstantinos Alexopoulos et al.   Journal of Physical Chemistry C

Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy

(2010) Nicole Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Role of van der Waals bonding in the layered oxideV2O5: First-principles density-functional calculations

(2010) Elisa Londero et al.   PHYSICAL REVIEW B

Analysis of silica-supported vanadia by X-ray absorption spectroscopy: Combined theoretical and experimental studies

(2009) M. Cavalleri et al.   JOURNAL OF CATALYSIS

VO2 nanosheets exhibiting a well-defined metal–insulator phase transition

(2009) Luisa Whittaker et al.   JOURNAL OF MATERIALS CHEMISTRY

Near Edge X-ray Absorption Fine Structure Spectroscopy Studies of Single-Crystalline V2O5 Nanowire Arrays

(2009) Jesus M. Velazquez et al.   Journal of Physical Chemistry C

Methodology for the structural characterisation of VxOyspecies supported on silica under reaction conditions by means of in situ O K-edge X-ray absorption spectroscopy

(2009) Michael Hävecker et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

A new analysis of X-ray adsorption branching ratios: Use of Russell–Saunders coupling

(2008) Paul S. Bagus et al.   CHEMICAL PHYSICS LETTERS

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

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

(2008) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory†

(2008) Serena DeBeer George et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of crystal structure on Co-L2,3x-ray absorption near-edge structure and electron-energy-loss near-edge structure of trivalent cobalt oxides

(2008) Yu Kumagai et al.   PHYSICAL REVIEW B

Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

(2007) Serena DeBeer George et al.   INORGANICA CHIMICA ACTA