[NiFe], [FeFe], and [Fe] hydrogenase models from isomers

DFT Study on Fe(IV)-Peroxo Formation and H Atom Transfer Triggered O2 Activation by NiFe Complex

(2018) Miho Isegawa et al.   ORGANOMETALLICS

Electron and Hydride Transfer in a Redox-Active NiFe Hydride Complex: A DFT Study

(2018) Miho Isegawa et al.   ACS Catalysis

Hemilabile Bridging Thiolates as Proton Shuttles in Bioinspired H2 Production Electrocatalysts

(2016) Shengda Ding et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Electrocatalysts for Oxidation of Hydrogen Using Earth-Abundant Metals: Shoving Protons Around with Proton Relays

(2015) R. Morris Bullock et al.   ACCOUNTS OF CHEMICAL RESEARCH

Mössbauer and computational investigation of a functional [NiFe] hydrogenase model complex

(2015) A. Kochem et al.   CHEMICAL COMMUNICATIONS

Hydrogens detected by subatomic resolution protein crystallography in a [NiFe] hydrogenase

(2015) Hideaki Ogata et al.   NATURE

Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy

(2015) Hideaki Ogata et al.   Nature Communications

Hydrogenases

(2014) Wolfgang Lubitz et al.   CHEMICAL REVIEWS

Mimicking hydrogenases: From biomimetics to artificial enzymes

(2014) Trevor R. Simmons et al.   COORDINATION CHEMISTRY REVIEWS

Disclosure of Key Stereoelectronic Factors for Efficient H2 Binding and Cleavage in the Active Site of [NiFe]-Hydrogenases

(2014) Maurizio Bruschi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase

(2014) Mickaël G. Delcey et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Metal–Metal Bond in the Light-Induced State of [NiFe] Hydrogenases with Relevance to Hydrogen Evolution

(2013) Mario Kampa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen Activation by Biomimetic [NiFe]-Hydrogenase Model Containing Protected Cyanide Cofactors

(2013) Brian C. Manor et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Functional [NiFe]Hydrogenase Mimic That Catalyzes Electron and Hydride Transfer from H2

(2013) S. Ogo et al.   SCIENCE

Phase transitions and thermal properties of decamethylferrocenium salts with perfluoroalkyl-sulfonate and -carboxylate anions exhibiting disorder

(2012) Shota Hamada et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Structural and Functional Analogues of the Active Sites of the [Fe]-, [NiFe]-, and [FeFe]-Hydrogenases†

(2009) Cédric Tard et al.   CHEMICAL REVIEWS

Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening

(2009) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Enzymes as Working or Inspirational Electrocatalysts for Fuel Cells and Electrolysis

(2008) James A. Cracknell et al.   CHEMICAL REVIEWS

Calibration of Modern Density Functional Theory Methods for the Prediction of57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

(2008) Michael Römelt et al.   INORGANIC CHEMISTRY

QM/MM studies of Ni–Fe hydrogenases: the effect of enzyme environment on the structure and energies of the inactive and active states

(2008) Prabha Jayapal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS