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(PhCO)2O DOI: doi:10.19061/iochem-bd-6-57

(PhCO)2O

No other publication derived

1a DOI: doi:10.19061/iochem-bd-6-44

1a

No other publication derived

2a DOI: doi:10.19061/iochem-bd-6-45

2a

No other publication derived

3-layer input for IP calculation of A-T base pair DOI: doi:10.19061/iochem-bd-6-25

zip file for 3-layer input for IP calculation of A-T base pair

No other publication derived

3-layer_QMMM_input DOI: doi:10.19061/iochem-bd-6-24

3-layer_QMMM_input

No other publication derived

3_layer_IP DOI: doi:10.19061/iochem-bd-6-30

3_layer_IP

No other publication derived

4a DOI: doi:10.19061/iochem-bd-6-50

4a

No other publication derived

5a DOI: doi:10.19061/iochem-bd-6-49

5a

No other publication derived

6a DOI: doi:10.19061/iochem-bd-6-47

6a

No other publication derived

7a DOI: doi:10.19061/iochem-bd-6-63

7a

No other publication derived

7a_ DOI: doi:10.19061/iochem-bd-6-62

7a_

No other publication derived

8a DOI: doi:10.19061/iochem-bd-6-59

8a

No other publication derived

8a_ DOI: doi:10.19061/iochem-bd-6-58

8a_

No other publication derived

active_inactive_molecularOER DOI: doi:10.19061/iochem-bd-6-38

active_inactive_molecularOER

No other publication derived

Ammonia_Borane_Dehydrogenation DOI: doi:10.19061/iochem-bd-6-40

Ammonia_Borane_Dehydrogenation

This dataset derived results are published in:

Manuscript title: Cobalt-Catalyzed Ammonia Borane Dehydrogenation: Mechanistic Insight and Isolation of a Cobalt Hydride-Amidoborane Complex

Journal: Organometallics

DOI: 10.1021/acs.organomet.0c00459

Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S DOI: doi:10.19061/iochem-bd-6-74

This dataset derived results are published in:

Manuscript title: Benchmark DFT calculations of 13C NMR chemical shifts of the natural antimalarial compounds with a new basis set 3z- S

Journal: Int. J. Quantum Chem

Benzylpyridinium_Thermometer_Ion_Fragmentation DOI: doi:10.19061/iochem-bd-6-88

Benzylpyridinium_Thermometer_Ion_Fragmentation

No other publication derived

BMC DOI: doi:10.19061/iochem-bd-6-79

BMC

This dataset derived results are published in:

Manuscript title: Bimolecular Coupling in Olefin Metathesis: Correlating Structure and Decomposition for Leading and Emerging Ruthenium?Carbene Catalysts

Journal: J. Am. Chem. Soc.

DOI: 10.1021/jacs.1c04424

Bnd4_mechanism DOI: doi:10.19061/iochem-bd-6-92

Bnd4_mechanism

No other publication derived

CeO2_-_C2H4_oxychlorination DOI: doi:10.19061/iochem-bd-6-5

CeO2_-_C2H4_oxychlorination

This dataset derived results are published in:

Manuscript title: Mechanism of ethylene oxychlorination on ceria

Journal: ACS Catal.

DOI: doi:10.1021/acscatal.7b04431

ceria_reduction_many-electron_correlation DOI: doi:10.19061/iochem-bd-6-86

ceria_reduction_many-electron_correlation

No other publication derived

Cerium,Praseodymium,Neodymium DOI: doi:10.19061/iochem-bd-6-19

Cerium,Praseodymium,Neodymium

This dataset derived results are published in:

Manuscript title: Chemical evidence of the stability of praseodymium(V) in gas-phase oxide nitrate complexes

Journal: Chem. Commun.

DOI: 10.1039/C9CC08006F

cleistantha-8,12-diene

cleistantha-8,12-diene

No other publication derived

CO DOI: doi:10.19061/iochem-bd-6-55

CO

No other publication derived

CO2 DOI: doi:10.19061/iochem-bd-6-52

CO2

No other publication derived

CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes DOI: doi:10.19061/iochem-bd-6-21

Uranium_(VI)_CO2_activation

This dataset derived results are published in:

Manuscript title: CO2 conversion to phenyl isocyanates by uranium(VI) bis(imido) complexes

Journal: Chem. Commun.

DOI: 10.1039/C9CC07411B

CO2@ZrO2___CO2@Ca-ZrO2 DOI: doi:10.19061/iochem-bd-6-77

CO2@ZrO2___CO2@Ca-ZrO2

No other publication derived

cod DOI: doi:10.19061/iochem-bd-6-56

cod

No other publication derived

CoVFeFe

CoVFeFe

No other publication derived

Cr_indenyl2 DOI: doi:10.19061/iochem-bd-6-90

Cr_indenyl2

No other publication derived

datacor

datacor

No other publication derived

DataCor-Dimers

DataCor-Dimers

No other publication derived

Dataset ? Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction DOI: doi:10.19061/iochem-bd-6-18

This dataset derived results are published in:

Manuscript title: Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction

DOI: 10.1002/smll.201902081

Drover_OA_Paper

Drover_OA_Paper

This dataset derived results are published in:

Manuscript title: Lewis Acid-Promoted Oxidative Addition at a [Ni0(diphosphine)2] Complex: The Critical Role of a Secondary Coordination Sphere

Journal: Chem. Eur. J.

DOI: 10.1002/chem.202103121

EaOC_EeOC DOI: doi:10.19061/iochem-bd-6-16

EaOC_EeOC

This dataset derived results are published in:

Manuscript title: Mechanistic origin of the diverging selectivity patterns in catalyzed ethane and ethene oxychlorination

Journal: J. Catal.

Ethane_oxyhalogenation_on_FePO4 DOI: doi:10.19061/iochem-bd-6-11

Ethane_oxyhalogenation_on_FePO4

This dataset derived results are published in:

Manuscript title: Halogen-Dependent Surface Confinement Governs Selective Alkane Functionalization to Olefins

Journal: Angew. Chem. Int. Ed.

G4_Monoterpenes

G4_Monoterpenes

No other publication derived

H2O DOI: doi:10.19061/iochem-bd-6-51

H2O

No other publication derived

H_Diffusion_in_nickel_oxy_hydroxide

H_Diffusion_in_nickel_oxy_hydroxide

No other publication derived

Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a DOI: doi:10.19061/iochem-bd-6-17

Highly_Selective_Hydrogenation_of_Amides_Catalysed_by_a

This dataset derived results are published in:

Manuscript title: Highly selective hydrogenation of amides catalysed by a molybdenum pincer complex: scope and mechanism

Journal: Chem. Sci.

DOI: 10.1039/c9sc03453f

Homogeneous_Reforming_of_Aqueous_Ethylene_Glycol DOI: doi:10.19061/iochem-bd-6-66

Homogeneous_Reforming_of_Aqueous_Ethylene_Glycol

This dataset derived results are published in:

Manuscript title: Homogeneous Reforming of Aqueous Ethylene Glycol to Glycolic Acid and Pure Hydrogen Catalyzed by Pincer‐Ruthenium Complexes Capable of Metal‐Ligand Cooperation

DOI: 10.1002/chem.202005450

indole_cyclopeptide DOI: doi:10.19061/iochem-bd-6-72

indole_cyclopeptide

No other publication derived

Influence_of_Cys_Concentration_on_Binding_Mode_of_CdSe_CdS_QDs DOI: doi:10.19061/iochem-bd-6-20

Influence_of_Cys_Concentration_on_Binding_Mode_of_CdSe_CdS_QDs

No other publication derived

input_files_for_3_layer_IP DOI: doi:10.19061/iochem-bd-6-31

input_files_for_3_layer_IP

No other publication derived

iochem_ht_sub

iochem_ht_sub

No other publication derived

IP_files DOI: doi:10.19061/iochem-bd-6-29

IP_files

No other publication derived

KNbO3_epitaxial DOI: doi:10.19061/iochem-bd-6-22

KNbO3_epitaxial

No other publication derived

Li4EPc DOI: doi:10.19061/iochem-bd-6-104

Li4EPc

No other publication derived

Li4EPc_electride DOI: doi:10.19061/iochem-bd-6-105

Li4EPc_electride

No other publication derived

Li4EPc_ELECTRIDE

Li4EPc_ELECTRIDE

No other publication derived

LS DOI: doi:10.19061/iochem-bd-6-89

LS

No other publication derived

M06L_6-31G(d) DOI: doi:10.19061/iochem-bd-6-82

M06L_6-31G(d)

No other publication derived

Metallo-Organic_Electride_Li4EPc DOI: doi:10.19061/iochem-bd-6-107

Metallo-Organic_Electride_Li4EPc

No other publication derived

Mo3S4_benchmark_2020 DOI: doi:10.19061/iochem-bd-6-34

Mo3S4_benchmark_2020

No other publication derived

MoS2 DOI: doi:10.19061/iochem-bd-6-13

MoS2

No other publication derived

Na_mediated_ferration DOI: doi:10.19061/iochem-bd-6-91

Na_mediated_ferration

This dataset derived results are published in:

Manuscript title: Facilitating Ferration of Aromatic Substrates Through Intramolecular Sodium Mediation

NaHCO3 DOI: doi:10.19061/iochem-bd-6-54

NaHCO3

No other publication derived

Nickel_Pyridine DOI: doi:10.19061/iochem-bd-6-112

Nickel_Pyridine

This dataset derived results are published in:

Manuscript title: Inhibition of (dppf)nickel-catalysed Suzuki-Miyaura cross-coupling reactions by α-halo-N-heterocycles

Journal: Chemical Science Chem. Sci.

DOI: 10.1039/D1SC04582B

NiOOH DOI: doi:10.19061/iochem-bd-6-33

NiOOH

No other publication derived

NOER DOI: doi:10.19061/iochem-bd-6-41

NOER

No other publication derived

On_Stereocontrol_in_Enantioselective_alpha-Chlorinations DOI: doi:10.19061/iochem-bd-6-83

On_Stereocontrol_in_Enantioselective_alpha-Chlorinations

No other publication derived

PhCO2Na DOI: doi:10.19061/iochem-bd-6-64

PhCO2Na

No other publication derived

pKa_of_dihydrogen_complexes DOI: doi:10.19061/iochem-bd-6-95

pKa_of_dihydrogen_complexes

This dataset derived results are published in:

Manuscript title: How acid can become a dihydrogen complex in water? A DFT study

Journal: J. Organomet. Chem.

DOI: 10.1016/j.jorganchem.2021.121957

protonated_adenine_fragmentation

protonated_adenine_fragmentation

This dataset derived results are published in:

Manuscript title: UVPD spectroscopy of differential mobility-selected prototropic isomers of protonated adenine

Journal: PCCP

DOI: 10.1039/D1CP02688G

Pt-single-atom-POMs DOI: doi:10.19061/iochem-bd-6-76

Pt-single-atom-POMs

No other publication derived

PtW6-HER

PtW6-HER

No other publication derived

PtW6-HER-data DOI: doi:10.19061/iochem-bd-6-26

PtW6-HER-data

No other publication derived

PubChemDFT

PubChemDFT

No other publication derived

Rational_Design_of_Co_Catalysts_for_the_Deaminative_Hydrogenat DOI: doi:10.19061/iochem-bd-6-14

Rational_Design_of_Co_Catalysts_for_the_Deaminative_Hydrogenat

This dataset derived results are published in:

Manuscript title: Rational selection of co-catalysts for the deaminative hydrogenation of amides

Journal: Chem. Sci.

DOI: 10.1039/c9sc03812d

Rh_solvent DOI: doi:10.19061/iochem-bd-6-111

Rh_solvent

No other publication derived

Rh_Stay_or_Go DOI: doi:10.19061/iochem-bd-6-68

Rh_Stay_or_Go

No other publication derived

RhcodCO3H DOI: doi:10.19061/iochem-bd-6-43

RhcodCO3H

No other publication derived

Shape control in concave metal nanoparticles by etching

The Pt surfaces with different HCl coverage.

This dataset derived results are published in:

Manuscript title: Shape control in concave metal nanoparticles by etching

Journal: Nanoscale

DOI: 10.1039/c7nr03889e

stereochem_Rh_carbenes DOI: doi:10.19061/iochem-bd-6-94

stereochem_Rh_carbenes

This dataset derived results are published in:

Manuscript title: Divergent Stereochemical Outcomes in the Insertion of Donor/Donor Carbenes into the C?H Bonds of Stereogenic Centers

DOI: 10.33774/chemrxiv-2021-h06nc

Stereoselectivity_in_actKR_variants

Stereoselectivity_in_actKR_variants

This dataset derived results are published in:

Manuscript title: Unpicking the cause of stereoselectivity in actinorhodin ketoreductase variants with atomistic simulations

Journal: ACS Catal.

Styrene_Aziridination_with_Copper_Catalysts DOI: doi:10.19061/iochem-bd-6-84

Styrene_Aziridination_with_Copper_Catalysts

No other publication derived

Substituted Ferrocenes

Substituted Ferrocenes

This dataset derived results are published in:

Manuscript title: Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted Ferrocenes

Journal: Int. J. Quantum Chem

DOI: 10.1002/qua.26456

TS13a DOI: doi:10.19061/iochem-bd-6-65

TS13a

No other publication derived

TS2a DOI: doi:10.19061/iochem-bd-6-53

TS2a

No other publication derived

TS2f DOI: doi:10.19061/iochem-bd-6-42

TS2f

No other publication derived

TS5a DOI: doi:10.19061/iochem-bd-6-48

TS5a

No other publication derived

TS6a DOI: doi:10.19061/iochem-bd-6-46

TS6a

No other publication derived

TS7a DOI: doi:10.19061/iochem-bd-6-61

TS7a

No other publication derived

TS7b DOI: doi:10.19061/iochem-bd-6-60

TS7b

No other publication derived

Universal Scaling Relationships for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential

Calculations associated with the manuscript.

This dataset derived results are published in:

Manuscript title: Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential

Journal: Nat. Commun.

DOI: 10.1038/s41467-019-12994-w

zipped_input_3_layer_IP DOI: doi:10.19061/iochem-bd-6-32

zipped_input_3_layer_IP

No other publication derived

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