Cytochrome P450 compound I in the plane wave pseudopotential framework: GGA electronic and geometric structure of thiolate-ligated iron(IV)-oxo porphyrin

Coupled Electron Transfer and Proton Hopping in the Final Step of CYP19-Catalyzed Androgen Aromatization

(2012) Kakali Sen et al.   BIOCHEMISTRY

A GGA+U approach to effective electronic correlations in thiolate-ligated iron-oxo (IV) porphyrin

(2012) Justin E. Elenewski et al.   JOURNAL OF CHEMICAL PHYSICS

Oxygen Binding to Catalase-Peroxidase

(2011) Pietro Vidossich et al.   Journal of Physical Chemistry Letters

Multiple Low-Lying States for Compound I of P450camand Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations

(2010) Hui Chen et al.   Journal of Chemical Theory and Computation

Halide Ligated Iron Porphines: A DFT+Uand UB3LYP Study

(2010) Pooja M. Panchmatia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Peroxo−Iron Mediated Deformylation in Sterol 14α-Demethylase Catalysis

(2010) Kakali Sen 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

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

Molecular Oxygen Activation and Proton Transfer Mechanisms in Lanosterol 14α-Demethylase Catalysis

(2009) Kakali Sen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The Molecular Mechanism of the Catalase Reaction

(2009) Mercedes Alfonso-Prieto et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Many-body electronic structure and Kondo properties of cobalt-porphyrin molecules

(2009) Luis G. G. V. Dias da Silva et al.   PHYSICAL REVIEW B

Density functional theory study of the iron-based porphyrin haem(b) on the Si(111):H surface

(2009) Alex M. P. Sena et al.   PHYSICAL REVIEW B

Electronic State of the Molecular Oxygen Released by Catalase†

(2008) Mercedes Alfonso-Prieto et al.   JOURNAL OF PHYSICAL CHEMISTRY A

GGA+U modeling of structural, electronic, and magnetic properties of iron porphyrin-type molecules

(2007) Pooja M. Panchmatia et al.   CHEMICAL PHYSICS