-
Heard, G.L.; Marsden, C.J.;
Scuseria, G.E. "The trifluoride anion: a difficult challenge for
quantum chemistry"
J. Phys. Chem. 1992,
96, 4359-4366
-
Heard, G.L.; Frankcombe, K.E.; Yates, B.F. "A
theoretical study of the Stevens rearrangement of methylammonium methylide
and methylammonium formylmethylide"
Aust. J. Chem. 1993, 46, 1375-1388
-
Heard,
G.L.; Yates, B.F. "Theoretical studies of the Stevens rearrangement of
alkylammonium ylides"
J. Mol. Struct. (Theochem) 1994,
310, 197-204
-
Heard, G.L.; Yates, B.F.
"Steric and electronic effects on the mechanism of the Stevens
rearrangement - large organic ylides of unusually high symmetry"
Aust. J. Chem. 1994, 47, 1685-1694
-
Heard, G.L.; Yates, B.F.
"Theoretical evaluation of alternative pathways in the Stevens
rearrangement"
Aust. J. Chem. 1995, 48, 1413-1423
-
Heard, G.L.; Yates, B.F.
"A hybrid supermolecule-PCM approach to solvation - application to the
mechanism of the Stevens Rearrangement"
J. Comp. Chem. 1996, 17,
1444-1452
-
Heard, G.L.; Yates, B.F.
"Competing rearrangements of Ammonium Ylides: A quantum theoretical
study"
J. Org. Chem. 1996, 61, 7276-7284
-
Heard, G.L.; Boyd, R.J.
"Calculation of quadrupole moments of Polycyclic Aromatic Hydrocarbons:
Applications to chromatography"
J. Phys. Chem. A. 1997, 101,
5374-5377
-
Heard, G.L.; Yates, B.F.
"Rearrangement Reaction Mechanisms in Heterocyclic Chemistry" in Encyclopaedia
of Computational Chemistry Wiley, 1998
-
Heard, G.L. ; Boyd, R.J.
“Density functional theory studies of the quadrupole moments of
benzene and naphthalene”
Chem. Phys. Lett. 1997,
277, 252-256
-
Gillespie, R.J. ; Bayles, D.
; Platts, J. ; Heard, G.L. ; Bader, R.F.W.
“The Lennard-Jones Function: A Quantitative Description of the
Spatial Correlation of Electrons as Determined by the Exclusion Principle”
J. Phys. Chem. A. 1998, 102, 3407-3414
-
Gillespie, R.J. ; Robinson,
E.A. ; Heard, G.L. “Bonding
in OCF3–, ONF3– and Related
Molecules: A Ligand Close Packed Model”
Inorg. Chem. 1998,
37, 6884
-
Robinson, E.A. ; Heard, G.L. ; Gillespie, R.J.
"The Importance of Ligand-Ligand Interactions in Determining
Molecular Geometry: The Ligand Close Packing Model"
J. Mol. Struct. 1999,
485, 305-319
-
Heard, G.L.; Gillespie, R.J.;
Rankin, D.F.W. "Ligand Close Packing and the Geometries of A(XY)4
molecules"
J. Mol. Struct. 2000,
520(1-3), 237-248
-
Bader, R. F. W.; Heard, G. L.
"The Mapping of the Conditional Pair Density onto the Electron
Density"
J. Chem. Phys.
1999, 111(19), 8789-8798
-
Rowsell, B. D.; Gillespie, R. J.; Heard, G. L.
"Ligand Close Packing and the Lewis Acidity of BF3"
Inorg. Chem. 1999, 38(21), 4659-4662
-
Mora-Diez, N.; Boyd, R. J.; Heard, G. L.
"Effects of Alkyl Substituents on the Excited States of Naphthalene: A
Semi-empirical Study"
J. Phys. Chem. A. 2000, 104(5), 1020-1029
-
Bader, R. F. W.; Bayles, D.; Heard, G. L.
"Properties of Atoms in Molecules: Transition Probabilities"
J. Chem. Phys. 2000, 112(23), 10095-10105
-
Burgin, M. O.; Heard, G. L.; Martell, J. M.; Holmes, B.
E. "Unimolecular Reaction Kinetics of CF2ClCF2CH3
and CF2ClCF2CD3: Experimental Evidence for
a Novel 1,2-FCl Rearrangement Pathway"
J. Phys. Chem. A. 2001, 105(9), 1615-1621
-
Heard, G. L.; Holmes, B. E. "A 1,2-FCl
Rearrangement as an Intermediate Step in the Unimolecular 1,3-HCl
Elimination from Chlorofluoropropanes"
J. Phys. Chem. A. 2001, 105(9), 1622-1625
-
Molina, J.; Bader, R. F. W.; Heard, G. L.
"Recognizing a triple bond between main group atoms" Theoretical
Chemistry Accounts, 2001, 105(4-5), 365-373
- Beaver, M. R.; Heard, G. L.; Holmes, B. E. "Theoretical calculations
of product percentage yields for the thermal decomposition of
2-chloro-1,1-difluoroethane." Tetrahedron Letters 2003, 44(39),
7265-7268
- Ferguson, J. D.; Johnson, N. L.; Kekenes-Huskey, P. M.; Everett, W. C.;
Heard, G. L.; Setser, D. W.; Holmes, B. E. "Unimolecular Rate
Constants for HX or DX Elimination (X = F, Cl) from Chemically Activated CF3CH2CH2Cl,
C2H5CH2Cl, and C2D5CH2Cl:
Threshold Energies for HF and HCl Elimination." J. Phys.
Chem. A. 2005, 109(20), 4540-4551
- Burgin, M. O.; Simmons, J. G., Jr.; Heard, G. L.; Setser, D. W.; Holmes,
B. E. "Unimolecular Reactions of Vibrationally
Excited CF2ClCHFCH3 and CF2ClCHFCD3:
Evidence for the 1,2-FCl Interchange Pathway."
J. Phys. Chem.
A, 2007, 111(12), 2283-2292
- Beaver, M. R.; Simmons, J. G., Jr.; Heard, G.
L.; Setser, D. W.; Holmes, B. E.
"Unimolecular Reactions Including ClF Interchange
of Vibrationally Excited CF2ClCHFCH2CH3 and
CF2ClCHFCD2CD3."
J. Phys. Chem.
A 2007, 111(34), 8445-8455
- Lisowski, C. E.; Duncan, J.
R.; Heard, G. L.; Setser, D.
W.; Holmes, B. E. "Unimolecular
Reactions of Chemically Activated CF2BrCF2CH3
and CF2BrCF2CD3: Evidence for 1,2-FBr
Interchange." J. Phys.
Chem. A, 2008,
112(3), 441-447
|
