Thermal Rearrangements of 2-Ethynylbiphenyl: A DFT Study of Competing Reaction Mechanisms von Mackie, Iain D, Johnson, Richard P

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Dispersion interactions in density-functional theory von Johnson, Erin R., Mackie, Iain D., DiLabio, Gino A.

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Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies von Mackie, Iain D., DiLabio, Gino A.

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Strain Estimates for Small-Ring Cyclic Allenes and Butatrienes von Daoust, Kimberly J, Hernandez, Susanna M, Konrad, Kaleen M, Mackie, Iain D, Winstanley, James, Johnson, Richard P

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Interactions in Large, Polyaromatic Hydrocarbon Dimers: Application of Density Functional Theory with Dispersion Corrections von Mackie, Iain D, DiLabio, Gino A

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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 von Foti, Mario C, Daquino, Carmelo, Mackie, Iain D, DiLabio, Gino A, Ingold, K. U

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Accurate dispersion interactions from standard density-functional theory methods with small basis sets von MACKIE, Iain D, DILABIO, Gino A

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CO2 adsorption by nitrogen-doped carbon nanotubes predicted by density-functional theory with dispersion-correcting potentials von MACKIE, Lain D, DILABIO, Gino A

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Importance of the Inclusion of Dispersion in the Modeling of Asphaltene Dimers von Mackie, Iain D, DiLabio, Gino A

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Binding in Thiophene and Benzothiophene Dimers Investigated By Density Functional Theory with Dispersion-Correcting Potentials von Mackie, Iain D, McClure, Sean A, DiLabio, Gino A

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Ring-opening radical clock reactions: many density functionals have difficulty keeping time von Mackie, Iain D, DiLabio, Gino A

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Thermochemical and Kinetic Study of the Carbocation Ring Contraction of Cyclohexylium to Methylcyclopentylium von Mackie, Iain D, Govindhakannan, Jagannathan, DiLabio, Gino A

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Molecular Structures of arachno-Decaborane Derivatives 6,9-X2B8H10 (X = CH2, NH, Se) Including a Gas-Phase Electron-Diffraction Study of 6,9-C2B8H14 von HNYK, Drahomír, BüHL, Michael, HOLUB, Josef, HAYES, Stuart A., WANN, Derek A., MACKIE, Iain D., BORISENKO, Konstantin B., ROBERTSON, Heather E., RANKIN, David W. H.

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The structures of higher boron halides B8X12(X = F, Cl, Br and I) by gas-phase electron diffraction and ab initio calculations von Timms, Peter L, Norman, Nicholas C, Pardoe, Jennifer A J, Mackie, Iain D, Hinchley, Sarah L, Parsons, Simon, Rankin, David W H

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CO2 adsorption by nitrogen-doped carbon nanotubes predicted by density-functional theory with dispersion-correcting potentialsElectronic supplementary information (ESI) available:... von Mackie, Iain D, DiLabio, Gino A

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CO 2 adsorption by nitrogen-doped carbon nanotubes predicted by density-functional theory with dispersion-correcting potentials von Mackie, Iain D., DiLabio, Gino A.

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Crystal and molecular structure of methyl 4- O-methyl-β- d-glucopyranosyl-(1→4)-β- d-glucopyranoside von Mackie, Iain D., Röhrling, Jürgen, Gould, Robert O., Pauli, Jutta, Jäger, Christian, Walkinshaw, Malcolm, Potthast, Antje, Rosenau, Thomas, Kosma, Paul

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Accurate dispersion interactions from standard density-functional theory methods with small basis setsElectronic supplementary information (ESI) available: Full tables: Fig. S1. Sa... von Mackie, Iain D, DiLabio, Gino A

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Importance of the Inclusion of Dispersion in the Modeling of Asphaltene Dimers von MACKIE, Iain D, DILABIO, Gino A

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Unusual asymmetry in halobenzenes, a solid-state, gas-phase and theoretical investigation von Masters, Sarah L., Mackie, Iain D., Wann, Derek A., Robertson, Heather E., Rankin, David W. H., Parsons, Simon

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