O2Binding to Heme is Strongly Facilitated by Near-Degeneracy of Electronic States

Effects of Imidazole Deprotonation on Vibrational Spectra of High-Spin Iron(II) Porphyrinates

(2013) Chuanjiang Hu et al.   INORGANIC CHEMISTRY

Effect of Distal Interactions on O2 Binding to Heme

(2013) Kasper P. Kepp et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry

(2012) Kasper P. Kepp   COORDINATION CHEMISTRY REVIEWS

Vibrational Probes and Determinants of the S = 0 ⇌ S = 2 Spin Crossover in Five-Coordinate [Fe(TPP)(CN)]−

(2012) Jianfeng Li et al.   INORGANIC CHEMISTRY

Electronic Structure, Spin-States, and Spin-Crossover Reaction of Heme-Related Fe-Porphyrins: A Theoretical Perspective

(2012) Md. Ehesan Ali et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Heme iron state in various oxyhemoglobins probed using Mössbauer spectroscopy with a high velocity resolution

(2011) M. I. Oshtrakh et al.   BIOMETALS

Bridging the gap between chemistry, physiology, and evolution: Quantifying the functionality of sperm whale myoglobin mutants

(2011) Pouria Dasmeh et al.   COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY A-MOLECULAR & INTEGRATIVE PHYSIOLOGY

The ground states of iron(III) porphines: Role of entropy–enthalpy compensation, Fermi correlation, dispersion, and zero-point energies

(2011) Kasper P. Kepp   JOURNAL OF INORGANIC BIOCHEMISTRY

Multireference and Multiconfiguration Ab Initio Methods in Heme-Related Systems: What Have We Learned So Far?

(2011) Hui Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Significant van der Waals Effects in Transition Metal Complexes

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

Correcting Systematic Errors in DFT Spin-Splitting Energetics for Transition Metal Complexes

(2010) Thomas F. Hughes et al.   Journal of Chemical Theory and Computation

Study of human, rabbit and pig oxyhemoglobins using high velocity resolution Mössbauer spectroscopy in relation to their structural and functional variations

(2010) M.I. Oshtrakh et al.   JOURNAL OF MOLECULAR STRUCTURE

The Accuracy of Geometries for Iron Porphyrin Complexes from Density Functional Theory†

(2009) Patrik Rydberg et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Metal−Ligand Bonds of Second- and Third-Row d-Block Metals Characterized by Density Functional Theory

(2009) Kasper P. Jensen   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Computed Enthalpies of Spin Crossover in Iron and Cobalt Complexes

(2009) Kasper P. Jensen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First principles calculation of Mössbauer isomer shift

(2008) Michael Filatov   COORDINATION CHEMISTRY REVIEWS

Bioinorganic Chemistry Modeled with the TPSSh Density Functional

(2008) Kasper P. Jensen   INORGANIC CHEMISTRY

Accurate Spin-State Energies for Iron Complexes

(2008) Marcel Swart   Journal of Chemical Theory and Computation

Nature of the Fe−O2Bonding in Oxy-Myoglobin: Effect of the Protein

(2008) Hui Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational studies of modified [Fe3S4] clusters: Why iron is optimal

(2007) Kasper P. Jensen   JOURNAL OF INORGANIC BIOCHEMISTRY