相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。The activeE4structure of nitrogenase studied with differentDFTfunctionals
Wen-Jie Wei et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)
What Is the Structure of the E4 Intermediate in Nitrogenase?
Lili Cao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Reduction of Substrates by Nitrogenases
Lance C. Seefeldt et al.
CHEMICAL REVIEWS (2020)
Electron Redistribution within the Nitrogenase Active Site FeMo-Cofactor During Reductive Elimination of H2 to Achieve N≡N Triple-Bond Activation
Dmitriy A. Lukoyanov et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems
Davide Presti et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
High-Resolution ENDOR Spectroscopy Combined with Quantum Chemical Calculations Reveals the Structure of Nitrogenase Janus Intermediate E4(4H)
Veronika Hoeke et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
Critical computational analysis illuminates the reductive-elimination mechanism that activates nitrogenase for N-2 reduction
Simone Raugei et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2018)
METALLOPROTEINS Mapping elusive electron density
Louis Noodleman
NATURE CHEMICAL BIOLOGY (2016)
Force-induced chemical reactions on the metal centre in a single metalloprotein molecule
Peng Zheng et al.
NATURE COMMUNICATIONS (2015)
Metalloproteins Containing Cytochrome, Iron-Sulfur, or Copper Redox Centers
Jing Liu et al.
CHEMICAL REVIEWS (2014)
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics
Sandeep Sharma et al.
NATURE CHEMISTRY (2014)
THE SPECTRUM OF Fe II
Gillian Nave et al.
ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES (2013)
Structural analysis of cubane-type iron clusters
Lay Ling Tan et al.
POLYHEDRON (2013)
Multireference Character for 3d Transition-Metal-Containing Molecules
Wanyi Jiang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Molpro: a general-purpose quantum chemistry program package
Hans-Joachim Werner et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6-
Wolfgang Eisfeld
JOURNAL OF CHEMICAL PHYSICS (2011)
A new internally contracted multi-reference configuration interaction method
K. R. Shamasundar et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
A diagnostic for determining the quality of single-reference electron correlation methods
Timothy J. Lee et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Accurate ab initio calculations of the ground states of FeC, FeC+, and FeC-
Demeter Tzeli et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Optimization of Spin-Unrestricted Density Functional Theory for Redox Properties of Rubredoxin Redox Site Analogues
Shuqiang Niu et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Function and biogenesis of iron-sulphur proteins
Roland Lill
NATURE (2009)
The electron affinity of gallium nitride (GaN) and digallium nitride (GaNGa): The importance of the basis set superposition error in strongly bound systems
Demeter Tzeli et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Sources of error in electronic structure calculations on small chemical systems
D Feller et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Systematically convergent basis sets for transition metals.: I.: All-electron correlation consistent basis sets for the 3d elements Sc-Zn -: art. no. 064107
NB Balabanov et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Structure, function, and formation of biological iron-sulfur clusters
DC Johnson et al.
ANNUAL REVIEW OF BIOCHEMISTRY (2005)
Electron affinities of BN, NO and NF: Coupled cluster and multireference configuration interaction calculations
J Fiser et al.
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS (2005)
Synthetic analogues of the active sites of iron-sulfur proteins
PV Rao et al.
CHEMICAL REVIEWS (2004)
Theoretical analysis of the three-dimensional structure of tetrathiolato iron complexes
VV Vrajmasu et al.
INORGANIC CHEMISTRY (2004)
Combined quantum chemistry and photoelectron spectroscopy study of the electronic structure and reduction potentials of rubredoxin redox site analogues
SQ Niu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
On the electronic structure of [1Fe] Fe-S complexes from anionic photoelectron spectroscopy
X Yang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited
KA Peterson et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Theoretical investigation of iron carbide, FeC
D Tzeli et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Inner-sphere reorganization energy of iron-sulfur clusters studied with theoretical methods
E Sigfridsson et al.
INORGANIC CHEMISTRY (2001)
An ab initio study of RbO, CsO and FrO (X (2)Sigma(+); A (2)Pi) and their cations (X (3)Sigma(-); A (3)Pi)
EPF Lee et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2001)
Negative-ion photoelectron spectroscopy of CH3S-
RL Schwartz et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2000)
Probing the electronic structure of redox species and direct determination of intrinsic reorganization energies of electron transfer reactions
XB Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Interactions of the rubredoxin redox site analogue [Fe(SCH3)4]2- with water:: An ab initio quantum chemistry study
JB Koerner et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2000)