Gill, Professor Peter M. W. MSc (Hons) Auckland
PhD ANU –
Theoretical Quantum Chemistry
Lin CY, Gilbert ATB, Gill PMW Calculating molecular
vibrational spectra beyond the harmonic approximation. Theor. Chem.
Acc. (2008), 120(1-3), 23-35. http://dx.doi.org/10.1007/s00214-007-0292-8
Varganov SA, Gilbert ATB, Deplazes E, Gill PMW
Resolutions of the Coulomb operator. J. Chem. Phys. (2008),
128(20), 201104/1-4. http://dx.doi.org/10.1063/1.2939239
Yao WW, Peng HM, Webster RD, Gill PMW Variable scan rate
cyclic voltammetry and theoretical studies on tocopherol (vitamin E) model
compounds. J. Chem. Phys. B (2008), 112(22), 6847-6855.
http://dx.doi.org/10.1021/jp710995n
Crittenden DL, Dumont EE, Gill PMW Intracule
functional models: II. Analytically integrable kernels. J.
Chem. Phys. (2007), 127(14), 141103/1-5. http://dx.doi.org/10.1063/1.2795694
Crittenden DL, Gill PMW Computation and interpretation of
molecular Omega intracules. J. Chem. Phys. (2007), 127(1),
014101/1-9. http://dx.doi.org/10.1063/1.2746028
Dumont EE, Crittenden DL, Gill PMW Intracule functional
models: I. Angle-corrected correlation kernels. Phys. Chem. Chem.
Phys. (2007), 9(39), 5340-5343. http://dx.doi.org/10.1039/b709513a
Gill, P M W Efficient calculation of p-values in
linear-statistic permutation significance tests. J. Stat. Comput.
Sim. (2007), 77(1), 55-61. http://dx.doi.org/10.1080/10629360500108053
Jordan MJT, Crittenden DL, Thompson KC Quantum effects in
loosely bound complexes. In Advances in Quantum Monte Carlo
Anderson JB, Rothstein SM eds, ACS Symposium Series 953, American Chemical
Society: Washington DC (2007), pp 101-140.
Kuimova MK, Gill PMW, Lin C-Y, Matousek P, Towrie M, Sun XZ,
George MW, Parker AW Picosecond time-resolved infrared study of
2-aminopurine ionisation in solution. Photochem. Photobiol.
Sci. (2007), 6(9), 949-955. http://dx.doi.org/10.1039/b705801b
O'Neill DP, Gill PMW Self-consistent Hartree-Fock-Wigner
calculations: a two-electron-density functional theory. In Electron
Correlation Methodology. Wilson AK, Peterson KA, eds. ACS Symposium
Series 958, American Chemical Society: Washington, DC (2007) pp. 27-35.
Woodcock HL III, Hodošček M, Gilbert ATB, Gill,
PMW, Schaefer HF III, Brooks BR Interfacing Q Chem and CHARMM to
perform QM/MM reaction path calculations.
J. Comput.
Chem. (2007), 28(9), 1485-1502. http://dx.doi.org/10.1002/jcc.20587
Chien S-H, Gill P M W SG-0: a small standard grid for DFT
quadrature on large systems. J. Comput. Chem. (2006), 27(6)
730-739. http://dx.doi.org/10.1002/jcc.20383
Gilbert A T B, Gill P M W A point-charge model for
electrostatic potentials based on a local projection of multipole
moments. Mol. Simul. (2006) 32(15), 1249-1253.
http://www.informaworld.com/smpp/content?content=10.1080/08927020601052880
Gill P M W, Crittenden D L, ONeill D P, Besley N A A
family of intracules, a conjecture and the electron correlation
problem. Phys. Chem. Chem. Phys. (2006), 8(1), 15-25.
http://dx.doi.org/10.1039/b511472a
Kuan S L, Tay E P L, Leong W K, Goh L Y, Lin C Y, Gill P M
W, Webster R D Highly oxidized ruthenium organometallic compounds. The
synthesis and one-electron electrochemical oxidation of
[Cp*RuIVCl2(S2CR)] (Cp* =
η5-C5Me5, R = NMe2,
NEt2, OiPr). Organometallics
(2006), 25(26), 6134-6141. http://dx.doi.org/10.1021/om060866z
Shao Y, Fusti-Molnar L, Jung Y, Kussmann J, Ochsenfeld C,
Brown S T, Gilbert A T B, Slipchenko L V, Levchenko S V, O'Neill D P,
DiStasio R A Jr, Lochan R C, Wang T, Beran G J O, Besley N A, Herbert J M,
Lin C Y, Van Voorhis T, Chien S H, Sodt A, Steele R P, Rassolov V A,
Maslen P E, Korambath P P, Adamson R D, Austin B, Baker J, Byrd E F C,
Dachsel H, Doerksen R J, Dreuw A, Dunietz B D, Dutoi A D, Furlani T R,
Gwaltney S R, Heyden A, Hirata S, Hsu C-P, Kedziora G, Khalliulin R Z,
Klunzinger P, Lee A M, Lee M S, Liang W Z, Lotan I, Nair N, Peters B,
Proynov E I, Pieniazek P A, Rhee Y M, Ritchie J, Rosta E, Sherrill C D,
Simmonett A C, Subotnik J E, Woodcock H L III, Zhang W, Bell A T,
Chakraborty A K, Chipman D M, Keil F J, Warshel A, Hehre W J, Schaefer H F
III, Kong J, Krylov A I, Gill P M W, Head-Gordon M Advances in methods
and algorithms in a modern quantum chemistry program package. Phys.
Chem. Chem. Phys. (2006), 8(27), 3172-3191. http://dx.doi.org/10.1039/b517914a
Varganov S A, Dudley T J, Gordon M S Predicted IR spectra
of Ti8C12 and
Ti8C12+. Chem. Phys. Lett.
(2006), 429(1-3), 49-51. http://dx.doi.org/10.1016/j.cplett.2006.08.049
Ghosh, S., Gill, P.M.W.
Finite jellium models. I. Restricted Hartree-Fock calculations.
J. Chem. Phys. (2005), 122(15), 154108/1-12. http://dx.doi.org/10.1063/1.1873552
Gill, P.M.W., Gilbert, A.T.B., Taylor,
S.W., Friesecke, G., Head-Gordon, M. Decay behavior of least-squares
coefficients in auxiliary basis expansions. J. Chem. Phys.
(2005), 123(6), 061101/1-4. http://dx.doi.org/10.1063/1.2000867
Gill, P.M.W., O'Neill, D.P.
Electron
correlation in Hooke's law atom in the high-density limit. J. Chem.
Phys. (2005), 122(9), 094110/1-4. http://dx.doi.org/10.1063/1.1862237
Jung, Y., Sodt, A., Gill, P.M.W.,
Head-Gordon, M.
Auxiliary basis expansions for large-scale electronic
structure calculations. Proc. Natl. Acad. Sci. USA (2005),
102(19), 6692-6697. http://dx.doi.org/10.1073/pnas.0408475102
Lee, S.B., Lin, C.Y., Gill, P.M.W.,
Webster, R.D. Transformation of α-tocopherol (vitamin E) and
related chromanol model compounds into their phenoxonium ions by chemical
oxidation with the nitrosonium cation. J. Org. Chem. (2005),
70(25), 10466-10473. http://dx.doi.org/10.1021/jo0517951
O'Neill, D.P., Gill, P.M.W.
Benchmark
correlation energies for small molecules. Mol. Phys. (2005),
103(6-8), 763-766. http://taylorandfrancis.metapress.com/link.asp?id=r26v407h3346511p
Simmonett, A.C., Gilbert, A.T.B., Gill, P.M.W.
An optimal point-charge model for molecular electrostatic
potentials. Mol. Phys. (2005), 103(20), 2789-2793.
http://taylorandfrancis.metapress.com/openurl.asp?genre=article&id=doi:10.1080/00268970500187910
Gilbert, A.T.B., Gill, P.M.W.,
Taylor, S.W. Extracting atoms from molecular electron densities
via integral equations. J. Chem. Phys. (2004), 120(17),
7887–7893.
Gill, P.M.W., Gordon, M.S.,
Head-Gordon, M., Radom, L. Remembrance: John A. Pople (1925–2004).
J. Chem. Phys. (2004), 120(20), 9445.
Gill, P.M.W., Besley, N.A.,
O'Neill, D.P. Wigner intracule for the Kellner helium-like ions.
Int. J. Quantum Chem. (2004), 100(2), 166–171.
Gill, P.M.W. Quadrature schemes
for integrals of density functional theory. In Molecular
quantum mechanics: Selected papers of N.C. Handy, Clary, D.C.,
Colwell, S.M., Schaefer III, H.F., Eds. Taylor & Francis: London
(2004), pp 229–230.
Gribakin, G.F., Gill, P.M.W. The
role of vibrational doorway states in positron annihilation with
large molecules. Nucl. Instrum. Methods Phys. Res., Sect. B
(2004), 221, 30–35.
Lin, C.Y., George, M.W., Gill,
P.M.W. EDF2: A density functional for predicting molecular
vibrational frequencies. Aust. J. Chem. (2004), 57(4),
365–370.
Gill, P.M.W., Chien, S.-H. Radial
quadrature for multiexponential integrands. J. Comput.
Chem. (2003), 24(6), 732–740.
Gill, P.M.W., O'Neill, D.P.,
Besley, N.A. Two-electron distribution
functions and intracules. Theor.
Chem. Acc. (2003), 109(5), 241–250.
Khlobystov, A.N., Brett, M.T.,
Blake, A.J., Champness, N.R., Gill, P.M.W., O’Neill, D.P.,
Teat, S.J., Wilson, C., Schröder, M.
Stereoselective association of binuclear
metallacycles in coordination polymers. J. Am. Chem. Soc.
(2003), 125(22), 6753–6761.
O'Neill, D.P., Gill, P.M.W. Wave
functions and two-electron probability distributions of the
Hooke’s-law atom and helium. Phys. Rev. A (2003),
68(2), 022505/1–7.
Phillips, M.A., Besley, N.A., Gill,
P.M.W., Moriarty, P. Empirical density functional and the
adsorption of organic molecules on Si(100).
Phys. Rev. B (2003), 67(3) 35309/1–9.
Colley, C.S., Grills, D.C., Besley,
N.A., Jockusch, S., Matousek, P., Parker, A.W., Towrie, M., Turro,
N.J., Gill, P.M.W., George, M.W. Probing the reactivity of
photoinitiators for free radical polymerization: time-resolved
infrared spectroscopic study of benzoyl radicals.
J. Am. Chem. Soc. (2002), 124(50), 14952–14958.
Gilbert, A.T.B., Lee, A.M., Gill,
P.M.W. Methods for constructing Stewart
atoms. THEOCHEM (2000), 500(1–3), 363–374.
Gill, P.M.W., Gilbert, A.T.B.,
Adams, T.R. Rapid evaluation of two-centre
two-electron integrals. J. Comput. Chem. (2000),
21(16), 1505–1510.
Gill, P.M.W., Lee, A.M., Nair, N.,
Adamson, R.D. Insights from Coulomb and
exchange intracules. THEOCHEM (2000), 506(1–3),
303–312.
Kong, J., White, C.A., Krylov,
A.I., Sherrill, D., Adamson, R.D., Furlani, T.R., Lee, M.S., Lee,
A.M., Gwaltney, S.R., Adams, T.R., Ochsenfeld, C., Gilbert, A.T.B.,
Kedziora, G.S., Rassolov, V.A., Maurice, D.R., Nair, N., Shao, Y.,
Besley, N.A., Maslen, P.E., Dombroski, J.P., Daschel, H., Zhang, W.,
Korambath, P.P., Baker, J., Byrd, E.F.C., Van Voorhis, T., Oumi, M.,
Hirata, S., Hsu, C.-P., Ishikawa, N., Florian, J., Warshel, A.,
Johnson, B.G., Gill, P.M.W., Head-Gordon, M., Pople, J.A. Q-Chem
2.0: A high-performance ab intio electronic structure program
package. J. Comput. Chem. (2000), 21(16) 1532–1548.
Gilbert, A.T.B., Gill, P.M.W.
Decomposition of exchange-correlation energies. Chem.
Phys. Lett. (1999), 312(5–6), 511–521.
Lee, A.M., Gill, P.M.W. Computation
of Coulomb and exchange radial intracule densities.
Chem. Phys. Lett. (1999), 313(1–2), 271–278.
Gill, P.M.W.
Density functional theory (DFT), Hartree–Fock (HF), and the
self-consistent field. In Encyclopedia of Computational
Chemistry, Vol. 1,
Schleyer, P. v R., Ed. John Wiley and Sons: Chichester (1998),
pp. 678–689.
Lee, A.M. Investigations of the
CASE approximation using the optimal partition of the Coulomb
operator. Chem. Phys. Lett. (1998), 292(1–2),
172–176.
Lee, A.M., Gill, P.M.W. Coulomb
energies via Stewart densities. Chem. Phys. Lett.
(1998), 286(3–4), 226–232.
Adamson, R.D., Gill, P.M.W. Effects
of Coulomb attenuation on chemical properties. THEOCHEM
(1997), 398–399 45–54.
Del Bene,
J.E., Jordan, M.J.T., Gill, P.M.W., Buckingham, A.D. An ab initio
study of anharmonicity and matrix effects on the hydrogen-bonded
BrH:NH3 complex. Mol. Phys. (1997), 92(3),
429–439.
Gill, P.M.W. A new expansion of
the Coulomb interaction. Chem. Phys. Lett. (1997),
270(1–2), 193–195.
Lee, A.M., Taylor, S.W., Dombroski,
J.P., Gill, P.M.W. Optimal partition of the Coulomb operator.
Phys. Rev. A: At., Mol., Opt. Phys. (1997), 55(4), 3233–3235.
Dombroski, J.P., Taylor, S.W.,
Gill, P.M.W. KWIK: Coulomb energies in O(N) work. J. Phys.
Chem. (1996), 100(15), 6272–6276.
Gill, P.M.W. A new
gradient-corrected exchange functional. Mol. Phys. (1996),
89(2), 433–445.
Gill, P.M.W. Extraction of
Stewart atoms from electron densities. J. Phys. Chem. (1996),
100(38), 15421–15427.
Gill, P.M.W., Adamson, R.D. A
family of attenuated Coulomb operators. Chem. Phys. Lett.
(1996), 261(1–2), 105–110.
Gill, P.M.W., Adamson, R.D., Pople,
J.A. Coulomb-attenuated exchange energy density functionals.
Mol. Phys. (1996), 88(4), 1005–1009.
Johnson,
B.G., White, C.A., Zhang, Q., Chen, B., Graham, R.L., Gill, P.M.W.,
Head-Gordon, M. Advances in methodologies for linear-scaling
density functional calculations. Theor. Comput. Chem.
(1996), 4(Recent Developments and Applications of Modern Density
Functional Theory), 441–463.
Pople, J.A., Adamson, R.D., Gill,
P.M.W. Density functional partitions. J. Phys. Chem.
(1996), 100(15), 6348–6353.
White, C.A., Johnson, B.G., Gill,
P.M.W., Head-Gordon, M. Comment on "A generalized fast
multipole approach for Hartree–Fock and density functional
computations". Chem. Phys. Lett. (1996), 248(5–6),
482–483.
White, C.A., Johnson, B.G., Gill,
P.M.W., Head-Gordon, M. Linear scaling density functional
calculations via the continuous fast multipole method. Chem.
Phys. Lett. (1996), 253(3–4), 268–278.