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ADF

No other publication derived

Bpy_Cu_enolate DOI: 10.19061/iochem-bd-4-70

Influence of anion and water on the O2-dependent carbon–carbon bond cleavage reactions of the mononuclear Cu(II) chlorodiketonate complexes.

This dataset derived results are published in:

Manuscript title: Anion- and water-facilitated oxidative carbon–carbon bond cleavage and diketonate carboxylation in Cu(II) chlorodiketonate complexes

Journal: Inorg. Chim. Acta

DOI: 10.1016/j.ica.2024.122203

dmrg

No other publication derived

EctC_reaction DOI: 10.19061/iochem-bd-4-69

No other publication derived

Extra-Intra_diol DOI: 10.19061/iochem-bd-4-14

This dataset derived results are published in:

Manuscript title: The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2

DOI: 10.1039/C7OB01814B

fdhdg

No other publication derived

Fe-hARD DOI: 10.19061/iochem-bd-4-6

This dataset derived results are published in:

Manuscript title: On the Structure and Reaction Mechanism of Human Acireductone Dioxygenase

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201704617

Fe-hARD_Mossbauer DOI: 10.19061/iochem-bd-4-4

This dataset derived results are published in:

Manuscript title: On the Structure and Reaction Mechanism of Human Acireductone Dioxygenase

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201704617

JCMSE2010

This dataset derived results are published in:

Manuscript title: The minimum polarizability principle for spin states

DOI: 10.3233/jcm-2010-0347

Metallocenes__Rotating_iron_and_titanium_sandwich_complexes DOI: 10.19061/iochem-bd-4-12

The origin for the rotational barrier of organometallic vs inorganic sandwich complexes has remained enigmatic for the past decades. Here, we investigate in detail what causes the substantial barrier for titanodecaphosphacene through spin-state consistent density functional theory.

No other publication derived

Metallocenes_Rotating_iron_and_titanium_sandwich_complexes DOI: 10.19061/iochem-bd-4-11

The origin for the rotational barrier of organometallic vs inorganic sandwich complexes has remained enigmatic for the past decades. Here, we investigate in detail what causes the substantial barrier for titanodecaphosphacene through spin-state consistent density functional theory.

No other publication derived

Model systems DOI: 10.19061/iochem-bd-4-2

Acc. Chem. Res. 2016, 49, 2690-2697

No other publication derived

Ni-hARD_reaction DOI: 10.19061/iochem-bd-4-5

This dataset derived results are published in:

Manuscript title: On the Structure and Reaction Mechanism of Human Acireductone Dioxygenase

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201704617

Oxoiron DOI: 10.19061/iochem-bd-4-10

The folder contains 84 relaxed geometries (in the ground spin state) of investigated oxoiron complexes, at LDA, PBE, BP86, S12G, S12H and B3LYP level of theory.

This dataset derived results are published in:

Manuscript title: Density functional approximations for consistent spin and oxidation states of oxoiron complexes

Journal: Int. J. Quantum Chem

test

No other publication derived

TEST

No other publication derived