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

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

CoVFeFe

No other publication derived

datacor

No other publication derived

DataCor-Dimers

No other publication derived

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

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

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

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

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

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

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

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

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