95 Works

Supporting Information (Tunable Binding of Dinitrogen to a Series of Heterobimetallic Hydride Complexes)

Samantha Lau
Tunable Binding of Dinitrogen to a Series of Heterobimetallic Hydride Complexes

Process Digraph Code and Data 22 July 2018

David Leng
Code and data to solve the problem posed in: Root cause diagnosis of plant-wide oscillations using the concept of adjacency matrix. Jiang, Patwardahn & Shah, 2009. Journal of Process Control 19 2009, 1347â1354

Crystal structure data for compound 21.

Henry Rzepa
Crystal data for 21: C12H12B2O5, M = 257.84, orthorhombic, space group P bca, a = 12.4294(6), b = 12.3804(6)), c = 15.3932(7) à , U = 2368.7(2) à 33, F(000) = 1072.0, Z = 8, Dc = 1.446 mg m-3, μ = 0.108 mm-1 (Mo-Kα, λ = 0.71073 à ), T = 120(1)K. 46156 reflections were collected on a Bruker D8Venture diffractometer (Ï-scan, 1°/frame) yielding 3142 unique data (Rmerg = 0.0562). The structure was solved...

FAIR data for (E)-6-((((E)-4-(phenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one

Henry Rzepa
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.

Azide-Alkene: DFT

Silvia Diez-Gonzalez
DFT

1H{1H} NMR data of PLA as per Figure S25-S29.

Charles ROMAIN
1H homodecoupled 1H NMR spectra of selected PLA as per Table 1 and Figure S25-S29.

Azide-alkene cycloaddition. Crystallographic data

Henry Rzepa
Crystallographic data in CIF format + original image data collected from difractometer.

Never mind main group \"hypervalency\", what about transition metal \"hypervalency\"?

Henry Rzepa
Blog about the complex (t-butylP)6Ni.

Organocatalytic Cyclopropanation of an enal: (computational) mechanistic understanding

Henry Rzepa
Gaussian 16 calculations

Organocatalytic cyclopropanation of an enal: (computational) assignment of absolute configurations.

Henry Rzepa
Gaussian 16 calculations

Curly_arrows

Henry Rzepa
Portal project

Peracetic acid expoxidation of trans-dicyanoethene

Henry Rzepa
The mechanism and Instrinsic Bond Orbital analysis of the epoxidation of alkenes.

Computational data for (±)-Polysiphenol and other Analogues via Symmetrical Intermolecular Dimerizations: a Synthetic, Spectroscopic, Structural and Computational Study

Henry Rzepa
Gaussian 16 calculations. Download logfiles and checkpoint files and load into an appropriate program such as Avogadro, Gaussview or a simple text editor. SVG and GIF files can be viewed by dropping into a browser window.

An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds

Henry Rzepa
FAIR (Findable, Interoperable, accessible and re-usable) Data collection serving as the supporting information for the submitted article.

Azide-Alkene: NMR Data

Silvia Diez-Gonzalez
NMR Data

FAIR data for (E)-6-((((E)-4-(4-cyanophenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one

Henry Rzepa
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.

DFT data as per Table S5 (M06-2X)

Charles ROMAIN
DFT data as per Table S5 (M06-2X)

FAIR data for (E)-6-((((E)-4-(4-chlorophenyl)but-3-en-1-yl)oxy)methylene)cyclohexa-2,4-dien-1-one

Henry Rzepa
Calculated energies and properties of reactions involving Bronsted acid promoted Oxonium Prins Reactions.

Thermal Azide-Alkene Cycloaddition Reactions: Straightforward Multi-gram Access to 1,2,3-Triazolines in Deep Eutectic Solvents

Silvia Diez-Gonzalez
Data related to the group's work on azide-alkene cycloaddition reactions in Deep Eutectic Solvents

Presentation at \"Harnessing FAIR Data\"

Charles ROMAIN
Researcher lightening talk and poster presented at "Harnessing FAIR data" event organised by SES Open, QMUL and UCL at London (03/09/2018)

Metadata Recommendations for DataCite Registration.

Henry Rzepa
Draft recommendations for chemistry

Calculated kinetic isotope effects for acid Catalyzed Furanochromane Formation

Henry Rzepa
13C Calculated isotope efffects for TS, TS1 and TS2.

Cycloaddition Reactions of Azides and Electron-Deficient Alkenes in Deep Eutectic Solvents: Pyrazolines, Aziridines and Other Surprises

Silvia Diez-Gonzalez
Data for the article: 10.1002/adsc.201901614

3Br2 + 2,4,6-tributylbenzene

Henry Rzepa
Gaussian 16 calculations

Peracetic acid epoxidation of aminoethene

Henry Rzepa
Gaussian 16 calculations

Registration Year

  • 2018
    95

Resource Types

  • Collection
    95

Affiliations

  • Imperial College London
    95