| scholarly article | Q13442814 |
| P50 | author | Vladimir Pelmenschikov | Q42529825 |
| P2093 | author name string | Martin Kaupp | |
| Louis Noodleman | |||
| Shadan Ghassemi Tabrizi | |||
| P2860 | cites work | Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density | Q21708802 |
| Density-functional exchange-energy approximation with correct asymptotic behavior | Q21709057 | ||
| Generalized Gradient Approximation Made Simple | Q25938998 | ||
| NiFe] hydrogenases: a common active site for hydrogen metabolism under diverse conditions | Q26996334 | ||
| The crystal structure of an oxygen-tolerant hydrogenase uncovers a novel iron-sulphur centre | Q27675093 | ||
| Structural basis for a [4Fe-3S] cluster in the oxygen-tolerant membrane-bound [NiFe]-hydrogenase | Q27675095 | ||
| X-ray crystallographic and computational studies of the O2-tolerant [NiFe]-hydrogenase 1 from Escherichia coli | Q27678099 | ||
| Reversible [4Fe-3S] cluster morphing in an O(2)-tolerant [NiFe] hydrogenase | Q27690017 | ||
| Iron-sulfur clusters: nature's modular, multipurpose structures | Q30427883 | ||
| Characterization of a unique [FeS] cluster in the electron transfer chain of the oxygen tolerant [NiFe] hydrogenase from Aquifex aeolicus | Q34794910 | ||
| Geometric and electrostatic study of the [4Fe-4S] cluster of adenosine-5'-phosphosulfate reductase from broken symmetry density functional calculations and extended X-ray absorption fine structure spectroscopy. | Q35098826 | ||
| Mössbauer studies of aconitase. Substrate and inhibitor binding, reaction intermediates, and hyperfine interactions of reduced 3Fe and 4Fe clusters. | Q36423259 | ||
| Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mossbauer and EPR spectroscopy | Q36535414 | ||
| The hows and whys of aerobic H2 metabolism | Q37988269 | ||
| Hydrogenases | Q38198124 | ||
| Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential | Q38845717 | ||
| Oxygen-tolerant hydrogenases in hydrogen-based technologies. | Q39781223 | ||
| The prediction of Fe Mössbauer parameters by the density functional theory: a benchmark study | Q42000164 | ||
| Combining steady-state and dynamic methods for determining absolute signs of hyperfine interactions: Pulsed ENDOR Saturation and Recovery (PESTRE) | Q42139046 | ||
| Density functional theory study of an all ferrous 4Fe-4S cluster | Q42745450 | ||
| Density functional calculations of (55)Mn, (14)N and (13)C electron paramagnetic resonance parameters support an energetically feasible model system for the S(2) state of the oxygen-evolving complex of photosystem II. | Q42964872 | ||
| A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu | Q43084146 | ||
| Electronic states of the O2-tolerant [NiFe] hydrogenase proximal cluster | Q43092832 | ||
| Reply to Mouesca et al.: Electronic structure of the proximal [4Fe-3S] cluster of O2-tolerant [NiFe] hydrogenases | Q43092848 | ||
| EPR spectroscopic studies of the Fe-S clusters in the O2-tolerant [NiFe]-hydrogenase Hyd-1 from Escherichia coli and characterization of the unique [4Fe-3S] cluster by HYSCORE. | Q43583188 | ||
| Interpretation of the Mössbauer spectra of the four-iron ferredoxin from Bacillus stearothermophilus | Q43730086 | ||
| The structural plasticity of the proximal [4Fe3S] cluster is responsible for the O2 tolerance of membrane-bound [NiFe] hydrogenases | Q43854837 | ||
| A new quantum chemical approach to the magnetic properties of oligonuclear transition-metal complexes: application to a model for the tetranuclear manganese cluster of photosystem II. | Q44530922 | ||
| Computational studies of the H-cluster of Fe-only hydrogenases: geometric, electronic, and magnetic properties and their dependence on the [Fe4S4] cubane | Q46832489 | ||
| Redox-dependent structural transformations of the [4Fe-3S] proximal cluster in O2-tolerant membrane-bound [NiFe]-hydrogenase: a DFT study | Q48019723 | ||
| Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compound. | Q51637243 | ||
| Characterization of the [4Fe-4S]+ cluster at the active site of aconitase by 57Fe, 33S, and 14N electron nuclear double resonance spectroscopy. | Q52467979 | ||
| Combined Mössbauer Spectral and Density Functional Study of an Eight-Coordinate Iron(II) Complex. | Q53582889 | ||
| Electrochemical definitions of O2 sensitivity and oxidative inactivation in hydrogenases. | Q53607575 | ||
| Performance of Nonrelativistic and Quasi-Relativistic Hybrid DFT for the Prediction of Electric and Magnetic Hyperfine Parameters in57Fe Mössbauer Spectra | Q58010212 | ||
| A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions | Q58201162 | ||
| Simultaneous interpretation of Mössbauer, EPR and 57Fe ENDOR spectra of the [Fe4S4] cluster in the high-potential iron protein I Ectothiorhodospira halophila | Q58619198 | ||
| On the accuracy of density functional theory for iron—sulfur clusters | Q59944645 | ||
| Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates | Q62125951 | ||
| The Spin Distribution in Low-Spin Iron Porphyrins | Q64033699 | ||
| Carbon monoxide dehydrogenase reaction mechanism: a likely case of abnormal CO2 insertion to a Ni-H(-) bond. | Q64942799 | ||
| Interpretation of the Mössbauer spectra of the high-potential iron protein from Chromatium | Q72849093 | ||
| (57)Fe Mössbauer isomer shifts of heme protein model systems: electronic structure calculations | Q74361563 | ||
| Electrochemical potential-step investigations of the aerobic interconversions of [NiFe]-hydrogenase from Allochromatium vinosum: insights into the puzzling difference between unready and ready oxidized inactive states | Q80983872 | ||
| Activation process of [NiFe] hydrogenase elucidated by high-resolution X-ray analyses: conversion of the ready to the unready state | Q81446295 | ||
| Structural differences between the ready and unready oxidized states of [NiFe] hydrogenases | Q81601297 | ||
| P433 | issue | 1 | |
| P921 | main subject | density functional theory | Q1048589 |
| P304 | page(s) | 174-187 | |
| P577 | publication date | 2015-12-16 | |
| P1433 | published in | Journal of Chemical Theory and Computation | Q1768377 |
| P1476 | title | The Mössbauer Parameters of the Proximal Cluster of Membrane-Bound Hydrogenase Revisited: A Density Functional Theory Study | |
| P478 | volume | 12 |
| Q90390804 | Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations | cites work | P2860 |
Search more.