Mackie ID - Search Results

1

Reaction of phenols with the 2,2-diphenyl-1-picrylhydrazyl radical. Kinetics and DFT calculations applied to determine ArO-H bond dissociation enthalpies and reaction mechanism.

Foti MC, Daquino C, Mackie ID, DiLabio GA, Ingold KU. Foti MC, et al. Among authors: mackie id. J Org Chem. 2008 Dec 5;73(23):9270-82. doi: 10.1021/jo8016555. J Org Chem. 2008. PMID: 18991378

2

Interactions in large, polyaromatic hydrocarbon dimers: application of density functional theory with dispersion corrections.

Mackie ID, DiLabio GA. Mackie ID, et al. J Phys Chem A. 2008 Oct 30;112(43):10968-76. doi: 10.1021/jp806162t. Epub 2008 Oct 2. J Phys Chem A. 2008. PMID: 18828578

3

Thermochemical and kinetic study of the carbocation ring contraction of cyclohexylium to methylcyclopentylium.

Mackie ID, Govindhakannan J, DiLabio GA. Mackie ID, et al. J Phys Chem A. 2008 May 1;112(17):4004-10. doi: 10.1021/jp710656f. Epub 2008 Mar 22. J Phys Chem A. 2008. PMID: 18358014

4

Ring-opening radical clock reactions: many density functionals have difficulty keeping time.

Mackie ID, DiLabio GA. Mackie ID, et al. Org Biomol Chem. 2011 May 7;9(9):3158-64. doi: 10.1039/c0ob01246g. Epub 2011 Mar 29. Org Biomol Chem. 2011. PMID: 21445415

5

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.

Mackie ID, DiLabio GA. Mackie ID, et al. J Chem Phys. 2011 Oct 7;135(13):134318. doi: 10.1063/1.3643839. J Chem Phys. 2011. PMID: 21992316

6

Binding in thiophene and benzothiophene dimers investigated by density functional theory with dispersion-correcting potentials.

Mackie ID, McClure SA, DiLabio GA. Mackie ID, et al. J Phys Chem A. 2009 May 7;113(18):5476-84. doi: 10.1021/jp901001w. J Phys Chem A. 2009. PMID: 19361188

7

CO2 adsorption by nitrogen-doped carbon nanotubes predicted by density-functional theory with dispersion-correcting potentials.

Mackie ID, DiLabio GA. Mackie ID, et al. Phys Chem Chem Phys. 2011 Feb 21;13(7):2780-7. doi: 10.1039/c0cp01537g. Epub 2010 Dec 14. Phys Chem Chem Phys. 2011. PMID: 21152662

8

Accurate dispersion interactions from standard density-functional theory methods with small basis sets.

Mackie ID, Dilabio GA. Mackie ID, et al. Phys Chem Chem Phys. 2010 Jun 21;12(23):6092-8. doi: 10.1039/b919152f. Epub 2010 Apr 27. Phys Chem Chem Phys. 2010. PMID: 20424783

9

Thermal rearrangements of 2-ethynylbiphenyl: a DFT study of competing reaction mechanisms.

Mackie ID, Johnson RP. Mackie ID, et al. J Org Chem. 2009 Jan 16;74(2):499-503. doi: 10.1021/jo802259h. J Org Chem. 2009. PMID: 19067566

10

Strain estimates for small-ring cyclic allenes and butatrienes.

Daoust KJ, Hernandez SM, Konrad KM, Mackie ID, Winstanley J Jr, Johnson RP. Daoust KJ, et al. Among authors: mackie id. J Org Chem. 2006 Jul 21;71(15):5708-14. doi: 10.1021/jo060698k. J Org Chem. 2006. PMID: 16839152

Save citations to file

Email citations

Send citations to clipboard

Add to Collections

Add to My Bibliography

Create a file for external citation management software

Your saved search

Your RSS Feed

My NCBI Filters

Text availability

Article attribute

Article type

Publication date

28 results

Search Page