19,763 Works

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Matthew Harvey

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Matthew Harvey

deposition 1

Matthew Harvey
my dfirst dep

Taxol

Henry Rzepa
Compounds derived from Taxol

11 water 6-311++G(d,p)

Henry Rzepa
Gaussian Calculation

No description

Matthew Harvey
Gaussian Calculation

No description

Matthew Harvey
Gaussian Calculation

No description

Matthew Harvey
Gaussian Calculation

No description

Matthew Harvey
Gaussian Calculation

hydronium hydroxide 6-311++G(d,p) C3 + 9H2O IRC recalc=all

Henry Rzepa
Gaussian Calculation

SOBWAH, XeF5 wfn DZP anion

Henry Rzepa
Gaussian Calculation

B(NHMe)3 + RCO2H TS TZVPP, no PT

Henry Rzepa
Gaussian Calculation

Chemical Science and Data Repository Design

Henry Rzepa

11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method.

Henry Rzepa
Calculated 11B NMR chemical shifts and measured values. NMR Spectra. Version 11 of the Mestrenova software is required to process these latter files, available from http://mestrelab.com/software/mnova/download/ Download the .mnpub signature file and load it into MestreNova to view the spectra. To view datasets obtained here, Mestrenova need not be licensed.

B_isoTS_CF3_1 (ts)

Bethan Coulson
Gaussian Calculation

isoEa_Product_1 (opt freq)

Bethan Coulson
Gaussian Calculation

Eb_Reactant_1 (opt freq)

Bethan Coulson
Gaussian Calculation

TS1_enolate_3 (opt modred)

Bethan Coulson
Gaussian Calculation

A hexagonal planar transition metal complex

Martí Garçon
Nature paper. PdMg hexagonal planar. Martí Garçon

12-epoxide product freq

Henry Rzepa
Gaussian Calculation

12 reactant ...HOMe x-ray conformation methanol Def2-TZVPPD freq

Henry Rzepa
Gaussian Calculation

1,4 shift with 2H2O + HCl p-Cl-Ph-N + acetyl N-N cleavage TS G=-1700.584621 IRC

Henry Rzepa
Gaussian Calculation

1,4 shift with 2H2O + HCl, p-Cl-Ph-N + acetyl TS G=-1700.577871 IRC

Henry Rzepa
Gaussian Calculation

How does an OH or NH group approach an aromatic ring to hydrogen bond with its π-face?

Henry Rzepa
Query for use with Conquest software and the CSD database

TS2Berry_enolate_4 (opt modred bonds and angle)

Bethan Coulson
Gaussian Calculation

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