(Q42610028)

3 November 2017

title

Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modeling (English)

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3 November 2017

2

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3 November 2017

Aurélien de la Lande

1

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3 November 2017

Olivier Parisel

series ordinal

3

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3 November 2017

language of work or name

English

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publication date

1 January 2007

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Journal of Chemical Physics

3 November 2017

published in

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3 November 2017

volume

126

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3 November 2017

issue

3

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3 November 2017

page(s)

035102

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The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry

3 November 2017

cites work

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Self-Consistent Equations Including Exchange and Correlation Effects

21 January 2018

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Transition metal spin state energetics and noninnocent systems: challenges for DFT in the bioinorganic arena

21 January 2018

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Structure, redox, pKa, spin. A golden tetrad for understanding metalloenzyme energetics and reaction pathways

21 January 2018

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The copper-enzyme family of dopamine beta-monooxygenase and peptidylglycine alpha-hydroxylating monooxygenase: resolving the chemical pathway for substrate hydroxylation

21 January 2018

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Dopamine beta-hydroxylase of adrenal chromaffin granules: structure and function

21 January 2018

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The biosynthesis of neuropeptides: peptide alpha-amidation

21 January 2018

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Peptidylglycine alpha-amidating monooxygenase: a multifunctional protein with catalytic, processing, and routing domains

21 January 2018

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Crystallographic evidence that the dinuclear copper center of tyrosinase is flexible during catalysis

21 January 2018

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Multicopper Oxidases and Oxygenases

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Structure and spectroscopy of copper-dioxygen complexes.

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Oxygen activation by the noncoupled binuclear copper site in peptidylglycine alpha-hydroxylating monooxygenase. Reaction mechanism and role of the noncoupled nature of the active site

21 January 2018

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How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model

21 January 2018

1 reference

Comments on the nature of the bonding in oxygenated dinuclear copper enzyme models

21 January 2018

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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

21 January 2018

1 reference

Effects of thioether substituents on the O2 reactivity of beta-diketiminate-Cu(I) complexes: probing the role of the methionine ligand in copper monooxygenases

21 January 2018

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Density functional study of the O2 binding to [CuI(TPAR)]+ (TPA = tris(2-pyridylmethyl)amine) in THF and EtCN.

21 January 2018

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

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Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

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A new mixing of Hartree–Fock and local density‐functional theories

21 January 2018

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Accurate and simple analytic representation of the electron-gas correlation energy

21 January 2018

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Experimental and theoretical study of the regiospecific coordination of RuII and OsII fragments on the lacunary polyoxometalate [alpha-PW11O39]7-.

21 January 2018

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Quantum chemical studies of redox-active enzymes

21 January 2018

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Reducing CAS-SDCI space. Using selected spaces in configuration interaction calculations in an efficient way.

21 January 2018

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Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

21 January 2018

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Density Functionals for Inorganometallic and Organometallic Chemistry

21 January 2018

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Modeling the Peroxide/Superoxide Continuum in 1:1 Side-on Adducts of O2with Cu

21 January 2018

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The Catalytic Mechanism of Peptidylglycine α-Hydroxylating Monooxygenase Investigated by Computer Simulation

21 January 2018

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Theoretical Models on the Cu2O2Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues

21 January 2018

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Models for dioxygen activation by the CuB site of dopamine β-monooxygenase and peptidylglycine α-hydroxylating monooxygenase

21 January 2018

1 reference

Fate of CH2CHE (E = H, OMe) in the Presence of Unsaturated Ru(X)(H)L2q+(X = Cl,q= 0; X = CO,q= 1): Highly Sensitive to X and E

21 January 2018

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Comparison of α CH and CF activation in alkyl transition metal complexes: a DFT and CASSCF study

21 January 2018

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Dioxygen Activation at a Single Copper Site: Structure, Bonding, and Mechanism of Formation of 1:1 Cu−O2Adducts

21 January 2018

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A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry

21 January 2018

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Combined Spectroscopic and Theoretical Evidence for a Persistent End-On Copper Superoxo Complex

21 January 2018

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Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.2423010

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3 November 2017

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