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ADF
No other publication derived
Bpy_Cu_enolate DOI: 10.19061/iochem-bd-4-70
No other publication derived
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.
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.
JCMSE2010
This dataset derived results are published in:
Manuscript title: The minimum polarizability principle for spin states
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.
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
