1,595 Works

DOO-PPV am1geom opt

Rolf Andernach
Gaussian Calculation

DDO-PPP dodecamer TD cc-pvdz

Rolf Andernach
Gaussian Calculation

PPY cc-pvdz geom opt

Rolf Andernach
Gaussian Calculation

Reactant 2nd cycle -777.609492 (+16.5) 10.14469/hpc/1576

Henry Rzepa
Gaussian Calculation

HPPY_methyl TD M062X cc-pvdz from B3LYP geometry

Rolf Andernach
Gaussian Calculation

PhPPV octamer 631Gdp geom opt

Rolf Andernach
Gaussian Calculation

Neutral, CN contraction + NMe3 to sequester proton, TS, Ph, tert-butyl

Henry Rzepa
Gaussian Calculation

Separate reactants -854.114748 (-25.4) 10.14469/hpc/1604

Henry Rzepa
Gaussian Calculation

Mechanism and kinetic isotope effects for protiodecarboxylation of indoles.

Henry Rzepa
Computed kinetic isotope effects for various solvation models for protiodecarboxylation of indoles

test 1

Matthew Harvey
test 1

Mechanisms and kinetic isotope effects for the base catalysed ionisation of 1,3-dimethyl indolinone.

Henry Rzepa
Mechanisms and kinetic isotope effects for the base catalysed ionisation of 1,3-dimethyl indolinone using a three water model and a four water + NaOH model.

this is a very long title 1234567890123456789012345678901234567890

Matthew Harvey
alalal

Test Crystallographic Data: Complex Organic Molecules

Sarah Stewart
Complex Organic Molecular Structures

Test 2

Wouter Mooij
Test

QTAIM analysis for C2

Henry Rzepa
A CASSCF(8,8)/Def2-TZVPP calculation for C2, and a QTAIM calculation based on the resulting wavefunction.

dataset 1

Matthew Harvey
a test commandline deposition

dataset 1

Matthew Harvey
a test commandline deposition MARK 2

dataset 1

Matthew Harvey
a test commandline deposition

dataset 1

Matthew Harvey
a test commandline deposition

QTAIM analysis of ethyne, HCCH

Henry Rzepa
A CASSCF(12,12)/Def2-TZVPP calculation with geometry optimisation of ethyne

MeB(NR2)(NNH2) + CO2 N-adduct TS TZVPP

Henry Rzepa
Gaussian Calculation

Reactants -739.898213 (0.0) 10.14469/hpc/479

Henry Rzepa
Gaussian Calculation

1,3-dipole formation + Triflate, reactant ,Me-OPh, tert-butyl

Henry Rzepa
Gaussian Calculation

Conf1, wB97XD Def2-TZVPP NMR VCD

Henry Rzepa
Gaussian Calculation

1,3-dipole formation + Triflate, TS,Me-OPh, tert-butyl

Henry Rzepa
Gaussian Calculation

Registration Year

  • 2016
    1,595

Resource Types

  • Dataset
    1,595

Affiliations

  • Imperial College London
    1,595
  • University of Oxford
    6
  • Royal Botanic Gardens
    2
  • University of Groningen
    2
  • University of Manchester
    2
  • French National Centre for Scientific Research
    2
  • University College London
    2
  • Museo Nacional de Ciencias Naturales
    2
  • Zoological Society of London
    2
  • University of London
    2