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2019_Rh_Bisallene_Ene

This dataset derived results are published in:

Manuscript title: A Rh-Catalyzed Cycloisomerization/Diels?Alder Cascade Reaction of 1,5-Bisallenes for the Synthesis of Polycyclic Heterocycles

Journal: Org. Lett.

DOI: 10.1021/acs.orglett.9b02032

Alicia-2021 DOI: doi:10.19061/iochem-bd-4-38

Alicia-2021

This dataset derived results are published in:

Manuscript title: Synthesis of Fe(III) and Fe(IV) Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano-Transfer One-Electron Oxidants

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.202201699

Beta-_and_Gamma-NLO_sets DOI: doi:10.19061/iochem-bd-4-44

Beta-_and_Gamma-NLO_sets

No other publication derived

Beta_and_Gamma_NLO_sets DOI: doi:10.19061/iochem-bd-4-45

Beta_and_Gamma_NLO_sets

No other publication derived

BISALLENE_FULLERENES DOI: doi:10.19061/iochem-bd-4-24

BISALLENE_FULLERENES

No other publication derived

C60_OPENCAGE

C60_OPENCAGE

This dataset derived results are published in:

Manuscript title: Expeditious Preparation of Open‐Cage Fullerenes by Rhodium(I)‐Catalyzed [2+2+2] Cycloaddition of Diynes and C60: An Experimental and Theoretical Study.

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201802298

C68_DIELS DOI: doi:10.19061/iochem-bd-4-9

C68_DIELS

This dataset derived results are published in:

Manuscript title: Regioselectivity in Diels?Alder Cycloadditions of #6094C68 Fullerene with a Triplet Ground State

Journal: J. Org. Chem.

DOI: 10.1021/acs.joc.9b00921

Clavaminic acid sythase (CAS) catalysed reactions DOI: doi:10.19061/iochem-bd-4-25

This dataset derived results are published in:

Manuscript title: Enzyme multifunctionality via control of substrate positioning within the catalytic cycle ‐ a QM/MM study for clavaminic acid synthase

Journal: Chem. Eur. J.

DOI: 10.1002/chem.202004426

Conformers DOI: doi:10.19061/iochem-bd-4-26

Conformers

No other publication derived

Copper-nitrene DOI: doi:10.19061/iochem-bd-4-28

Copper-nitrene

This dataset derived results are published in:

Manuscript title: Stable, but still reactive – investigations on the effects of Lewis acid binding on copper nitrene intermediates

Journal: Z. Anorg. Allg. Chem.

DOI: 10.1002/zaac.202100092

Cu_enolate_benchmark

Cu_enolate_benchmark

No other publication derived

dhi_dimers

dhi_dimers

No other publication derived

dhi_dimers

dhi_dimers

No other publication derived

dhi_dimers_pub DOI: doi:10.19061/iochem-bd-4-34

dhi_dimers_pub

This dataset derived results are published in:

Manuscript title: Stability and Optical Absorption of a ComprehensiveVirtual Library ofMinimal Eumelanin Oligomer Models

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.202106289

Diiron(III)_project DOI: doi:10.19061/iochem-bd-4-15

Diiron(III)_project

This dataset derived results are published in:

Manuscript title: Sc3+-promoted O–O bond cleavage of a (μ-1,2-peroxo)diiron(III) species formed from an iron(II) precursor and O2 to generate a complex with an FeIV2(μ-O)2 core

Journal: J. Am. Chem. Soc.

DOI: 10.1021/JACS.9B12081

dmrg

dmrg

No other publication derived

Double_Aromaticity DOI: doi:10.19061/iochem-bd-4-43

Double_Aromaticity

No other publication derived

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

Extra-Intra_diol

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

fdhdg

No other publication derived

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

Fe-hARD

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: doi:10.19061/iochem-bd-4-4

Fe-hARD_Mossbauer

This dataset derived results are published in:

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

Journal: Chem. Eur. J.

Flexible_Cavitand

Flexible_Cavitand

This dataset derived results are published in:

Manuscript title: A flexible self-folding receptor for coronene

DOI: 10.1039/C9SC03158H

FtmF DOI: doi:10.19061/iochem-bd-4-8

FtmF

This dataset derived results are published in:

Manuscript title: On the reaction mechanism of an endoperoxide ring formation by fumitremorgin B endoperoxidase. The right arrangement makes a difference.

Journal: J. Chem. Soc., Dalton Trans.

DOI: 10.1039/C9DT02581B

H6H_hydroxylation_QMMM DOI: doi:10.19061/iochem-bd-4-19

H6H_hydroxylation_QMMM

This dataset derived results are published in:

Manuscript title: Regioselectivity of hyoscyamine 6β-hydroxylase-catalysed hydroxylation as revealed by high-resolution structural information and QM/MM calculations

DOI: 10.1039/d0dt00302f

JCMSE2010

JCMSE2010

This dataset derived results are published in:

Manuscript title: The minimum polarizability principle for spin states

DOI: 10.3233/jcm-2010-0347

kanJ DOI: doi:10.19061/iochem-bd-4-18

kanJ

This dataset derived results are published in:

Manuscript title: A study on the structure, mechanism and biochemistry of kanamycin B dioxygenase (KanJ) ? an enzyme with a broad range of substrates

DOI: 10.1111/febs.15462

Katrin-ACIE2021 DOI: doi:10.19061/iochem-bd-4-27

Pseudotetrahedral terminal Fe(IV)=O

This dataset derived results are published in:

Manuscript title: A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C-H bond Oxidation Reactions

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.202015896

Masked_nitrene DOI: doi:10.19061/iochem-bd-4-29

Masked_nitrene

No other publication derived

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

Metallocenes__Rotating_iron_and_titanium_sandwich_complexes

No other publication derived

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

Metallocenes_Rotating_iron_and_titanium_sandwich_complexes

No other publication derived

Mn DOI: doi:10.19061/iochem-bd-4-42

Mn

No other publication derived

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

Ni-hARD_reaction

This dataset derived results are published in:

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

Journal: Chem. Eur. J.

OEEF_catalysis DOI: doi:10.19061/iochem-bd-4-31

OEEF_catalysis

This dataset derived results are published in:

Manuscript title: Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields

Journal: ACS Catal.

DOI: 10.1021/acscatal.1c04247

OKIE DOI: doi:10.19061/iochem-bd-4-36

OKIE

No other publication derived

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

DFT optimized ground state geometries of 14 investigated Oxoiron complexes

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

Peroxo-Dicopper-Alkali DOI: doi:10.19061/iochem-bd-4-33

Peroxo-Dicopper-Alkali

This dataset derived results are published in:

Manuscript title: Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.1c08645

Photo_CORM DOI: doi:10.19061/iochem-bd-4-32

Photo_CORM

This dataset derived results are published in:

Manuscript title: Mechanistic studies of CO release from a 3-hydroxybenzo[g]quinolone

Reaction_Mechanism DOI: doi:10.19061/iochem-bd-4-30

Reaction_Mechanism

No other publication derived

Self-folding_Cavitand DOI: doi:10.19061/iochem-bd-4-40

Self-folding_Cavitand

No other publication derived

Stepwise_vs_concerted_Diels-Alder DOI: doi:10.19061/iochem-bd-4-37

Stepwise_vs_concerted_Diels-Alder

No other publication derived

T6ODM DOI: doi:10.19061/iochem-bd-4-21

T6ODM

This dataset derived results are published in:

Manuscript title: It takes two to tango - the case of thebaine 6-O-demethylase

Journal: Int. J. Biol. Macromol.

DOI: 10.1016/j.ijbiomac.2020.07.030

TCA_Carbo-Dorca DOI: doi:10.19061/iochem-bd-4-22

TCA_Carbo-Dorca

This dataset derived results are published in:

Manuscript title: Bond orders in metalloporphyrins

Journal: Theor. Chem. Acc.

DOI: 10.1007/S00214-020-02667-Z

test

test

No other publication derived

TEST

TEST

No other publication derived

Water_B97D3 DOI: doi:10.19061/iochem-bd-4-16

Water_B97D3

No other publication derived

XB_dye-perfluorohaloarene_Gas DOI: doi:10.19061/iochem-bd-4-39

XB_dye-perfluorohaloarene_Gas

No other publication derived

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