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。Generating Cu-II-Oxyl/Cu-III-Oxo Species from Cu-I-alpha-Ketocarboxylate Complexes and O-2: In Silico Studies on Ligand Effects and C-H-Activation Reactivity
Stefan M. Huber et al.
CHEMISTRY-A EUROPEAN JOURNAL (2009)
Origin of the Paramagnetic Properties of the Mixed-Valence Polyoxometalate [GeV14O40]8- Reduced by Two Electrons: Wave Function Theory and Model Hamiltonian Calculations
N. Suaud et al.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2009)
Probing the Mechanism of O2 Activation by a Copper(I) Biomimetic Complex of a C-H Hydroxylating Copper Monooxygenase
Albert Poater et al.
INORGANIC CHEMISTRY (2009)
What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2 with a Cu(I)-α-Ketocarboxylate
Stefan M. Huber et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Ab-initio Multireference Study of an Organic Mixed-Valence Spir Molecular System
Wissam Helal et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Light-induced Excited Spin State Trapping: Ab Initio Study of the Physics at the Molecular Level
Nicolas Suaud et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Density functional theory for transition metals and transition metal chemistry
Christopher J. Cramer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
On the Heisenberg behaviour of magnetic coupling in the manganese dimer
I. Negodaev et al.
CHEMICAL PHYSICS LETTERS (2008)
The restricted active space followed by second-order perturbation theory method:: Theory and application to the study of CuO2 and Cu2O2 systems
Per Ake Malmqvist et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes
Nuria Queralt et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Ab Initio Study of Intriguing Coordination Complexes: A Metal Field Theory Picture
Nathalie Guihery et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes
Christopher J. Cramer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Inspection of the duality of a verdazyl-based radical in transition metal complexes:: A π* donor ligand and a magnetic partner
Jean-Baptiste Rota et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Isotopic probing of molecular oxygen activation at copper(I) sites
Michael P. Lanci et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Copper(I)-α-ketocarboxylate complexes:: Characterization and O2 reactions that yield copper-oxygen intermediates capable of hydroxylating arenes
Sungjun Hong et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Electronic structure of the peroxy intermediate and its correlation to the native intermediate in the multicopper oxidases: Insights into the reductive cleavage of the O-O bond
Jungjoo Yoon et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Mononuclear CuO2 complexes:: Geometries, spectroscopic properties, electronic structures, and reactivity
Christopher J. Cramer et al.
ACCOUNTS OF CHEMICAL RESEARCH (2007)
Selected excitation for CAS-SDCI calculations
Benoit Bories et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Ferromagnetic interaction in an asymmetric end-to-end azido double-bridged copper(II) dinuclear complex: A combined structure, magnetic, polarized neutron diffraction and theoretical study
Christophe Aronica et al.
CHEMISTRY-A EUROPEAN JOURNAL (2007)
Characterization of the structure and reactivity of monocopper-oxygen complexes supported by β-diketiminate and anilido-imine ligands
Benjamin F. Gherman et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
X-ray absorption edge spectroscopy and computational studies on LCuO2 species:: Superoxide-CuII versus peroxide-CuIII bonding
Ritimukta Sarangi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Crystallographic characterization of a synthetic 1 : 1 end-on copper dioxygen adduct complex
Christian Wuertele et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Characterization of a 1:1 Cu-O2 adduct supported by an anilido imine ligand
AM Reynolds et al.
INORGANIC CHEMISTRY (2005)
Geometric and electronic structure of the heme-peroxo-copper complex [(F8TPP)FeIII-(O22-)-CuII(TMPA)](CIO4)
D del Río et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
New relativistic ANO basis sets for transition metal atoms
BO Roos et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Origin and evaluation of the four-spin operators in magnetic lattices
CJ Calzado et al.
PHYSICAL REVIEW B (2004)
Magnetic interactions in calcium and sodium ladder vanadates
C de Graaf et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Dioxygen activation at a single copper site:: Structure, bonding, and mechanism of formation of 1:1 Cu-O2 adducts
NW Aboelella et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Modeling the peroxide/superoxide continuum in 1:1 side-on adducts of O2 with Cu
BF Gherman et al.
INORGANIC CHEMISTRY (2004)
Combined spectroscopic and theoretical evidence for a persistent end-on copper superoxo complex
M Schatz et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2004)
Dioxygen binds end-on to mononuclear copper in a precatalytic enzyme complex
ST Prigge et al.
SCIENCE (2004)
MOLCAS:: a program package for computational chemistry
G Karlström et al.
COMPUTATIONAL MATERIALS SCIENCE (2003)
Local orbitals for the truncation of inactive space: Application to magnetic systems
CJ Calzado et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Role of the coordination of the azido bridge in the magnetic coupling of copper(II) binuclear complexes
J Cabrero et al.
CHEMISTRY-A EUROPEAN JOURNAL (2003)
Variable character of O-O and M-O bonding in side-on (η2) 1:1 metal complexes of O2
CJ Cramer et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2003)
Four-spin cyclic exchange in spin ladder cuprates
CJ Calzado et al.
PHYSICAL REVIEW B (2003)
Spectroscopic and electronic structure studies of the diamagnetic side-on CuII-superoxo complex Cu(O2)[HB(3-R-5-iPrpz)3]:: Antiferromagnetic coupling versus covalent delocalization
P Chen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
II: Properties of Diatomic and Triatomic Molecules: A theoretical study of the X (6)Sigma(+), A (6)Sigma(+), and (6)Delta states of CrH
BO Roos
MOLECULAR PHYSICS (2003)
Complexity with simplicity: a steric continuum of chelating diamines with copper(I) and dioxygen
TDP Stack
DALTON TRANSACTIONS (2003)
Snapshots of dioxygen activation by copper:: The structure of a 1:1 Cu/O2 adduct and its use in syntheses of asymmetric bis(μ-oxo) complexes
NW Aboelella et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy
D Maynau et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
β-diketiminate ligand backbone structural effects on Cu(I)/O2 reactivity:: Unique copper-superoxo and bis(μ-oxo) complexes
DJE Spencer et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)
Multiconfigurational perturbation theory: An efficient tool to predict magnetic coupling parameters in biradicals, molecular complexes, and ionic insulators
C de Graaf et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Ab initio study of the exchange coupling in oxalato-bridged Cu(II) dinuclear complexes
J Cabrero et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
The controversial ground state of tetramethyleneethane.: An ab initio CI study
E Rodríguez et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Ab initio evaluation of local effective interactions in α′-NaV2O5
N Suaud et al.
PHYSICAL REVIEW B (2000)
Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems
CJ Calzado et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Biomimetic modeling of copper oxidase reactivity
V Mahadevan et al.
CURRENT OPINION IN CHEMICAL BIOLOGY (2000)
分享论文
