Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes

Implications of Guanidine Substitution on Copper Complexes as Entatic-State Models

(2016) Alexander Hoffmann et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State

(2016) Nora Jenny Vollmers et al.   INORGANIC CHEMISTRY

The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the x-ray emission spectroscopy of transition metal complexes

(2016) Ian P. E. Roper et al.   JOURNAL OF CHEMICAL PHYSICS

Simulating Valence-to-Core X-ray Emission Spectroscopy of Transition Metal Complexes with Time-Dependent Density Functional Theory

(2015) Yu Zhang et al.   Journal of Chemical Theory and Computation

High-resolution X-ray absorption spectroscopy of iron carbonyl complexes

(2015) Andrew J. Atkins et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

HERFD-XAS and valence-to-core-XES: new tools to push the limits in research with hard X-rays?

(2014) Matthias Bauer   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase

(2014) Ragnar Bjornsson et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Second generation Car-Parrinello molecular dynamics

(2014) Thomas D. Kühne   Wiley Interdisciplinary Reviews-Computational Molecular Science

X-ray Spectroscopic Verification of the Active Species in Iron-Catalyzed Cross-Coupling Reactions

(2013) Roland Schoch et al.   CHEMISTRY-A EUROPEAN JOURNAL

The Protonation States of Oxo-Bridged MnIV Dimers Resolved by Experimental and Computational Mn K Pre-Edge X-ray Absorption Spectroscopy

(2013) Vera Krewald et al.   INORGANIC CHEMISTRY

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations

(2012) Michael F. Peintinger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Reflections on hard X-ray photon-in/photon-out spectroscopy for electronic structure studies

(2012) Pieter Glatzel et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory

(2011) P. Chandrasekaran et al.   DALTON TRANSACTIONS

Gold Catalysis: In Situ EXAFS Study of Homogeneous Oxidative Esterification

(2010) A. Stephen K. Hashmi et al.   CHEMISTRY-A EUROPEAN JOURNAL

X-Ray absorption in homogeneous catalysis research: the iron-catalyzed Michael addition reaction by XAS, RIXS and multi-dimensional spectroscopy

(2010) Matthias Bauer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Self-consistent-field calculations of core excited states

(2009) Nicholas A. Besley et al.   JOURNAL OF CHEMICAL PHYSICS

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

(2009) Thomas D. Kühne et al.   Journal of Chemical Theory and Computation

Type-zero copper proteins

(2009) Kyle M. Lancaster et al.   Nature Chemistry

Computation of structures and properties of transition metal compounds

(2008) Peter Comba et al.   COORDINATION CHEMISTRY REVIEWS

X-ray absorption spectra of hexagonal ice and liquid water by all-electron Gaussian and augmented plane wave calculations

(2008) Marcella Iannuzzi   JOURNAL OF CHEMICAL PHYSICS

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

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

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

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