A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry

Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-Edge X-ray Absorption Study of TiO2 and CaF2 Solids

(2014) Dimitrios Maganas et al.   INORGANIC CHEMISTRY

DFT Studies and Experiments on Biocatalytic Centers: Structure, Vibrations, and Core Excitations of the K[VO(O2)Hheida] Complex

(2014) L. L. Sun et al.   Journal of Physical Chemistry C

Size-Dependent Catalytic Activity of Supported Vanadium Oxide Species: Oxidative Dehydrogenation of Propane

(2014) Xavier Rozanska et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation

(2014) N. Cox et al.   SCIENCE

How Strain Affects the Reactivity of Surface Metal Oxide Catalysts

(2013) Kazuhiko Amakawa et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy

(2013) Michael Roemelt et al.   JOURNAL OF CHEMICAL PHYSICS

Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function

(2013) Michael Roemelt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2013) Dimitrios Maganas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(iv)–oxo cores

(2013) Shengfa Ye et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz

(2013) Dimitrios Maganas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Two Interconvertible Structures that Explain the Spectroscopic Properties of the Oxygen-Evolving Complex of Photosystem II in the S2State

(2012) Dimitrios A. Pantazis et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model

(2012) Taras Petrenko et al.   JOURNAL OF CHEMICAL PHYSICS

Structure of molybdenum oxide supported on silica SBA-15 studied by Raman, UV–Vis and X-ray absorption spectroscopy

(2011) Jörg P. Thielemann et al.   APPLIED CATALYSIS A-GENERAL

Comment on “Multiwavelength Raman Spectroscopic Study of Silica-Supported Vanadium Oxide Catalysts”

(2011) A. E. Stiegman   Journal of Physical Chemistry C

Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state

(2011) S. Ye et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor

(2011) K. M. Lancaster et al.   SCIENCE

Role of dispersion of vanadia on SBA-15 in the oxidative dehydrogenation of propane

(2010) Philipp Gruene et al.   CATALYSIS TODAY

Presence of Surface Vanadium Peroxo-oxo Umbrella Structures in Supported Vanadium Oxide Catalysts: Fact or Fiction?

(2010) Julie E. Molinari et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Resolving the Atomic Structure of Vanadia Monolayer Catalysts: Monomers, Trimers, and Oligomers on Ceria

(2009) Martin Baron et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nanostructured Vanadium Oxide Model Catalysts for Selective Oxidation Reactions

(2009) Christian Hess   CHEMPHYSCHEM

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

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

Vibrations of Silica Supported Vanadia: Variation with Particle Size and Local Surface Structure

(2009) Jens Döbler et al.   Journal of Physical Chemistry C

Multiwavelength Raman Spectroscopic Study of Silica-Supported Vanadium Oxide Catalysts

(2009) Zili Wu et al.   Journal of Physical Chemistry C

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Resonance Raman Spectroscopy of Discrete Silica-Supported Vanadium Oxide

(2008) Cristina Moisii et al.   CHEMISTRY OF MATERIALS

Fuel for thought

(2008) Robert Schloegl   NATURE MATERIALS