Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen). (Q49060538)

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21 March 2020

title

Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen) (English)

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Veronique Van Speybroeck

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author name string

Sebastian Wouters

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Thomas Bogaerts

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Dimitri Van Neck

5

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language of work or name

English

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publication date

1 June 2014

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Journal of Chemical Physics

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published in

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volume

140

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issue

24

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page(s)

241103

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Enantioselective epoxidation of unfunctionalized olefins catalyzed by salen manganese complexes

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cites work

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Highly enantioselective epoxidation catalysts derived from 1,2-diaminocyclohexane

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Timing Is Critical: Effect of Spin Changes on the Diastereoselectivity in Mn(salen)-Catalyzed Epoxidation

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Predictions of geometries and multiplicities of the manganese-oxo intermediates in the Jacobsen epoxidation

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(Salen)Mn(III)-catalyzed epoxidation reaction as a multichannel process with different spin states. Electronic tuning of asymmetric catalysis: a theoretical study

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Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene.

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Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters.

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Accurate ab Initio Spin Densities

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Entangled quantum electronic wavefunctions of the Mn₄CaO₅ cluster in photosystem II.

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Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function

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Mn-salen@MIL101(Al): a heterogeneous, enantioselective catalyst synthesized using a 'bottle around the ship' approach.

21 January 2018

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Exact decoupling of the Dirac Hamiltonian. I. General theory

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Convergence behavior of the density-matrix renormalization group algorithm for optimized orbital orderings

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21 January 2018

Identifiers

DOI

10.1063/1.4885815

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