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

All-Electron Scalar Relativistic Basis Sets for the Actinides

(2011) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

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

Significant van der Waals Effects in Transition Metal Complexes

(2010) Per E. M. Siegbahn et al.   Journal of Chemical Theory and Computation

The Crystal Structure of a High-Spin Oxoiron(IV) Complex and Characterization of Its Self-Decay Pathway

(2010) Jason England et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cytochrome P450 Compound I: Capture, Characterization, and C-H Bond Activation Kinetics

(2010) J. Rittle et al.   SCIENCE

A Synthetic High-Spin Oxoiron(IV) Complex: Generation, Spectroscopic Characterization, and Reactivity

(2009) Jason England et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

All-Electron Scalar Relativistic Basis Sets for the Lanthanides

(2009) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

A Combined NRVS and DFT Study of FeIVO Model Complexes: A Diagnostic Method for the Elucidation of Non-Heme Iron Enzyme Intermediates

(2008) Caleb B. Bell et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

(TAML)FeIVO Complex in Aqueous Solution: Synthesis and Spectroscopic and Computational Characterization

(2008) Arani Chanda et al.   INORGANIC CHEMISTRY

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

Axial Ligand Effects on the Geometric and Electronic Structures of Nonheme Oxoiron(IV) Complexes

(2008) Timothy A. Jackson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic structure and spectroscopy of “superoxidized” iron centers in model systems: theoretical and experimental trends

(2008) John F. Berry et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

X-ray absorption spectroscopic characterization of a cytochrome P450 compound II derivative

(2008) M. Newcomb et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA