Gill, Professor Peter M. W. MSc (Hons) Auckland PhD ANU – Theoretical Quantum Chemistry
 

2009

Brittain DRB, Lin CY, Gilbert ATB, Izgorodina EI, Gill PMW, Coote ML The role of exchange in systematic DFT errors for some organic reactions. Phys. Chem. Chem. Phys. (2009), 11(8), 1138-1142. http://dx.doi.org/10.1039/b818412g
 

Crittenden DL A systematic CCSD(T) study of long-range and noncovalent interactions between benzene and a series of first- and second-row hydrides and rare gas atoms. J. Phys. Chem. A (2009), 113(8), 1663-1669. http://dx.doi.org/10.1021/jp809106b
 

Deng J, Gilbert ATB, Gill PMW Approaching the Hartree-Fock limit by perturbative methods. J. Chem. Phys. (2009), 130(23), 231101/1-4. http://dx.doi.org/10.1063/1.3152864
 

Deng J, Gilbert ATB, Gill PMW Rydberg states of the helium atom. Int. J. Quantum Chem. (2009), 109(9), 1915-1919. http://dx.doi.org/10.1002/qua.22015
 

Gill PMW, Gilbert ATB Resolutions of the Coulomb operator: II. The Laguerre generator. Chem. Phys. (2009), 356(1-3), 86-90. http://dx.doi.org/10.1016/j.chemphys.2008.10.047
 

Pearson JK, Crittenden DL, Gill PMW Intracule functional models. IV. Basis set effects. J. Chem. Phys. (2009), 130(16), 164110/1-7. http://dx.doi.org/10.1063/1.3122422
 

2008

Gilbert ATB, Besley NA, Gill PMW Self-consistent field calculations of excited states using the maximum overlap method (MOM). J. Phys. Chem. A (2008), 112(50), 13164-13171. http://dx.doi.org/10.1021/jp801738f
 

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
 

Peng HM, Choules BF, Yao WW, Zhang Z, Webster RD, Gill PMW Long-lived radical cations as model compounds for the reactive one-electron oxidation product of vitamin E. J. Phys. Chem. B (2008), 112(33), 10367-10374. http://dx.doi.org/10.1021/jp804135e
 

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
 

Varganov SA, Gilbert ATB, Gill PMW A generalized Poisson equation and short-range self-interaction energies. J. Chem. Phys. (2008), 128(24), 241101/1-4. http://dx.doi.org/10.1063/1.2945298
 

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. Chem. B (2008), 112(22), 6847-6855. http://dx.doi.org/10.1021/jp710995n
 

2007

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
 

2006

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*Ru^IVCl₂(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
 

2005

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
 

2004

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.
 

2003

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.
 

2002

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.
 

2001

2000

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.
 

1999

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.
 

1998

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.
 

1997

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.
 

1996

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.