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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

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

base_highT_benzannulations

Dataset for the calculations included the paper "Optimizing amine-mediated alkyne-allene isomerization to improve benzannulation cascades: synergy between theory and experiments" by authors Gabriel dos Passos Gomes, Alec E. Morrison, Gregory B. Dudley, and Igor V. Alabugin.

No other publication derived

Catalytic_mechanism_and_endo-to-exo DOI: 10.19061/iochem-bd-6-67

This dataset derived results are published in:

Manuscript title: Catalytic mechanism and endo-to-exo selectivity reversion of an octalin-forming natural Diels–Alderase

Journal: Nature Catalysis

CBS-QB3_Monoterpenes

No other publication derived

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

This dataset derived results are published in:

Manuscript title: Mechanism of ethylene oxychlorination on ceria

Journal: ACS Catal.

DOI: 10.1021/acscatal.7b04431

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

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

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

No other publication derived

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

No other publication derived

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

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

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

No other publication derived

CoVFeFe

No other publication derived

datacor

No other publication derived

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: 10.19061/iochem-bd-6-18

Dataset of calculations for the article "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, published in Small in May 2019.

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

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

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: 10.19061/iochem-bd-6-11

This dataset derived results are published in:

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

Journal: Angew. Chem. Int. Ed.

EuOCl

No other publication derived

EuOCl_surfaces

No other publication derived

FePO4_HCl_adsorption

No other publication derived

FePO4_HX_oxidation

No other publication derived

G4_Monoterpenes

No other publication derived

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

No other publication derived

H_Diffusion_in_nickel_oxy_hydroxide

This dataset derived results are published in:

Manuscript title: Hydrogen Transfer through Different Crystal Phases of Nickel Oxy/hydroxide

Journal: PCCP

DOI: 10.1039/C8CP01930D

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

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

ICIQ DOI: 10.19061/iochem-bd-6-6

No other publication derived

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

No other publication derived

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

No other publication derived

IP_input_ DOI: 10.19061/iochem-bd-6-28

No other publication derived

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

No other publication derived

M06-2X_Cations

No other publication derived

M06-2X_Monoterpenes

No other publication derived

M06-2X_Transition_States

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

POMS_upload

No other publication derived

PtW6-HER DOI: 10.19061/iochem-bd-6-27

No other publication derived

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

No other publication derived

PubChemDFT DOI: 10.19061/iochem-bd-6-3

This is a live project. It uses spare computer time to compute, process, store, and publish open-access DFT results of molecules contained in the PubChem database. For each entry, we provide its optimized geometry, energies, charges, vibrational frequencies, cube files for electron density and electrostatic potential, etc ... Average rate is close to 1000 molecs/day. Started in April 2017, in July 2017 70000 molecules have been completed.

Our Twitter bot @MolecuBot, born July 2017, tweets each time a new molecule is completed and published.

Credits:

Joan González-Fabra / Workflows designer

Moisés Álvarez-Moreno / ioChem-BD architect

Martin Gumbau / System manager

Carles Bo / Coordination and some scripts

No other publication derived

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

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

RhAu_Rf_Cl_Exchange DOI: 10.19061/iochem-bd-6-35

No other publication derived

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

No other publication derived

Shape control in concave metal nanoparticles by etching DOI: 10.19061/iochem-bd-6-2

This dataset derived results are published in:

Manuscript title: Shape control in concave metal nanoparticles by etching

Journal: Nanoscale

DOI: 10.1039/c7nr03889e

Sodium_mediated_Ferration

No other publication derived

Stereoselectivity_in_actKR_variants DOI: 10.19061/iochem-bd-6-12

This dataset derived results are published in:

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

Journal: ACS Catal.

DOI: 10.1021/acscatal.8b04846

Substituted Ferrocenes DOI: 10.19061/iochem-bd-6-39

Supporting Information for paper "Benchmarking DFT Calculations of 1H and 13C Chemical Shifts in Monosubstituted 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

The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides DOI: 10.19061/iochem-bd-6-10

This dataset derived results are published in:

Manuscript title: The_Key_Role_of_the_Hemiaminal_Intermediate_in_the_Iron-Catalyzed Deaminative Hydrogenation of Amides

Journal: ACS Catal.

DOI: 10.1021/8B02184

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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

No other publication derived

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