1,442 Works

mj-harvey/test version 0.0.6

Matthew Harvey

mj-harvey/test version 0.0.6

Matthew Harvey

The White City Reactants , ionized Ci symmetry -649.737562

Henry Rzepa
Gaussian Calculation

The \"White City Trio\": Computed mechanistic pathways for the formation of an amide from an acid and an amine in non-polar solution (updated).

Henry Rzepa
Computed mechanistic pathways using Gaussian 16.

IIIb-TS

Charles ROMAIN
Gaussian Calculation

H3BNEt3 in thf aug-pcSseg-2

Henry Rzepa
Gaussian Calculation

5Br2 + 2,4,6-tributylbenzene in CCl4, TS2 ΔG = -26445.876769

Henry Rzepa
Gaussian Calculation

Fluoridation, TS using O 6-311_G(d,p) TMS replacing 2,6-DIP -1450.361633

Henry Rzepa
Gaussian Calculation

Reactions of Fluoroalkanes with Mg–Mg Bonds: Scope, sp3C–F / sp2C–F Coupling and Mechanism

Greg Coates
NMR data for: Reactions of Fluoroalkanes with MgâMg Bonds: Scope, sp3CâF / sp2CâF Coupling and Mechanism

Fluoridation, reactant using O 6-311_G(d,p), TMS replacing 2,6-DIP -1450.400506

Henry Rzepa
Gaussian Calculation

2-phenyl-1,3-dioxa-3a1-aza-2,3a,14b-triboradibenzo[fg,op]tetracene, thf, aug-pcSseg-1

Henry Rzepa
Gaussian Calculation

2,2'-bibenzo[d][1,3,2]dioxaborole, aug-pcSeg-1

Henry Rzepa
Gaussian Calculation

IRC: II-TS

Charles ROMAIN
Gaussian Calculation

IRC: IVa-TS

Charles ROMAIN
Gaussian Calculation

OC: TS3, C-C bond formation with di-isopropyl amine present Cl-R,R-S-prolinol =C-Cl -2861.833579

Henry Rzepa
Gaussian Calculation

OC: Reactant, part 4 -231.254537

Henry Rzepa
Gaussian Calculation

OC: Reactant, part 3 -1140.316904

Henry Rzepa
Gaussian Calculation

Fluoridation, TS using S -1889.717615

Henry Rzepa
Gaussian Calculation

Fluoridation, TS using S NICS(0) and NICS(1) =- 8.8509

Henry Rzepa
Gaussian Calculation

3Br2 + 2,4,6-tributylbenzene in CCl4, Product of H substitution = III. ΔG= -16149.128876

Henry Rzepa
Gaussian Calculation

Metadata Recommendations for DataCite Registration.

Henry Rzepa
Draft recommendations for chemistry

Cr4 H8 YQC convergence, triplet,D2h, TPSSh Def2-TZVPP MO

Henry Rzepa
Gaussian Calculation

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

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

How FAIR are the data associated with the 2017 Molecules-of-the-Year?

Henry Rzepa

Registration Year

  • 2018
    1,442

Resource Types

  • Dataset
    1,348
  • Collection
    94

Affiliations

  • Imperial College London
    1,442
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    3
  • University of London
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  • National University of San Marcos
    1
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    1
  • École Française d'Extrême-Orient
    1
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    1