Peter M.W. Gill, PhD - Publications

Affiliations: 
Chemistry Australian National University, Acton, Australian Capital Territory, Australia 
Area:
Theoretical and Computational Chemistry
Website:
http://www.q-chem.com/people/peter.html

74 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Karton A, Martin JML, Gill PMW. Tribute to Leo Radom. The Journal of Physical Chemistry. A. 123: 10347. PMID 31801349 DOI: 10.1021/acs.jpca.9b10244  0.44
2019 Chan B, Gill PMW, Kimura M. Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry. Journal of Chemical Theory and Computation. PMID 31150234 DOI: 10.1021/acs.jctc.9b00239  0.64
2018 McKenzie SC, Epifanovsky E, Barca GMJ, Gilbert ATB, Gill PMW. An Efficient Method for Calculating Effective Core Potential Integrals. The Journal of Physical Chemistry. A. PMID 29465999 DOI: 10.1021/acs.jpca.7b12679  0.48
2018 Barca GMJ, Gilbert ATB, Gill PMW. Simple models for difficult electronic excitations. Journal of Chemical Theory and Computation. PMID 29444408 DOI: 10.1021/acs.jctc.7b00994  0.48
2017 Barca GMJ, Gilbert ATB, Gill PMW. Excitation Number: Characterizing Multiply Excited States. Journal of Chemical Theory and Computation. PMID 29272122 DOI: 10.1021/acs.jctc.7b00963  0.48
2016 Barca GM, Loos PF, Gill PM. Many-electron integrals over gaussian basis functions. I. Recurrence relations for three-electron integrals. Journal of Chemical Theory and Computation. PMID 26981747 DOI: 10.1021/acs.jctc.6b00130  0.64
2015 Deng J, Gilbert AT, Gill PM. MP2[V] - A Simple Approximation to Second-Order Møller-Plesset Perturbation Theory. Journal of Chemical Theory and Computation. 11: 1639-44. PMID 26574373 DOI: 10.1021/acs.jctc.5b00147  0.6
2015 Loos PF, Bloomfield NJ, Gill PM. Communication: Three-electron coalescence points in two and three dimensions. The Journal of Chemical Physics. 143: 181101. PMID 26567635 DOI: 10.1063/1.4935374  0.64
2015 Agboola D, Knol AL, Gill PM, Loos PF. Uniform electron gases. III. Low-density gases on three-dimensional spheres. The Journal of Chemical Physics. 143: 084114. PMID 26328825 DOI: 10.1063/1.4929353  0.64
2015 Loos PF, Ball CJ, Gill PM. Chemistry in one dimension. Physical Chemistry Chemical Physics : Pccp. 17: 3196-206. PMID 25518906 DOI: 10.1039/c4cp03571b  0.64
2015 Deng J, Gilbert ATB, Gill PMW. MP2[V] - A simple approximation to second-order møller-plesset perturbation theory Journal of Chemical Theory and Computation. 11: 1639-1644. DOI: 10.1021/acs.jctc.5b00147  0.64
2014 Chan B, Gilbert AT, Gill PM, Radom L. Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals. Journal of Chemical Theory and Computation. 10: 3777-83. PMID 26588522 DOI: 10.1021/ct500506t  0.64
2014 McKemmish LK, Gilbert AT, Gill PM. Mixed Ramp-Gaussian Basis Sets. Journal of Chemical Theory and Computation. 10: 4369-76. PMID 26588134 DOI: 10.1021/ct500615m  0.6
2014 Barca GM, Gilbert AT, Gill PM. Communication: Hartree-Fock description of excited states of H₂. The Journal of Chemical Physics. 141: 111104. PMID 25240338 DOI: 10.1063/1.4896182  0.6
2014 Loos PF, Ball CJ, Gill PM. Uniform electron gases. II. The generalized local density approximation in one dimension. The Journal of Chemical Physics. 140: 18A524. PMID 24832332 DOI: 10.1063/1.4867910  0.64
2014 McKemmish LK, Gilbert ATB, Gill PMW. Mixed ramp-Gaussian basis sets Journal of Chemical Theory and Computation. 10: 4369-4376. DOI: 10.1021/ct500615m  0.64
2014 Chan B, Gilbert ATB, Gill PMW, Radom L. Performance of density functional theory procedures for the calculation of proton-exchange barriers: Unusual behavior of M06-type functionals Journal of Chemical Theory and Computation. 10: 3777-3783. DOI: 10.1021/ct500506t  0.64
2013 Limpanuparb T, Milthorpe J, Rendell AP, Gill PM. Resolutions of the Coulomb Operator: VII. Evaluation of Long-Range Coulomb and Exchange Matrices. Journal of Chemical Theory and Computation. 9: 863-7. PMID 26588729 DOI: 10.1021/ct301110y  1
2013 Limpanuparb T, Milthorpe J, Rendell AP, Gill PMW. Resolutions of the Coulomb operator: VII. Evaluation of long-range Coulomb and exchange matrices Journal of Chemical Theory and Computation. 9: 863-867. DOI: 10.1021/ct301110y  1
2013 Krylov AI, Gill PMW. Q-Chem: An engine for innovation Wiley Interdisciplinary Reviews: Computational Molecular Science. 3: 317-326. DOI: 10.1002/wcms.1122  0.64
2012 Hollett JW, Gill PM. Distributions of r1·r2 and p1·p2 in Atoms. Journal of Chemical Theory and Computation. 8: 1657-62. PMID 26593659 DOI: 10.1021/ct300218c  0.32
2012 Chan B, Gill PM, Radom L. Performance of Gradient-Corrected and Hybrid Density Functional Theory: Role of the Underlying Local Density Approximation and the Gradient Correction. Journal of Chemical Theory and Computation. 8: 4899-906. PMID 26593183 DOI: 10.1021/ct300603d  0.64
2012 Limpanuparb T, Hollett JW, Gill PM. Resolutions of the Coulomb operator. VI. Computation of auxiliary integrals. The Journal of Chemical Physics. 136: 104102. PMID 22423823 DOI: 10.1063/1.3691829  1
2012 Dominici DE, Gill PMW, Limpanuparb T. A remarkable identity involving bessel functions Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 468: 2667-2681. DOI: 10.1098/rspa.2011.0664  1
2012 Chan B, Gill PMW, Radom L. Performance of gradient-corrected and hybrid density functional theory: Role of the underlying local density approximation and the gradient correction Journal of Chemical Theory and Computation. 8: 4899-4906. DOI: 10.1021/ct300603d  0.64
2012 Hollett JW, Gill PMW. Distributions of r 1·r 2 and p 1·p 2 in atoms Journal of Chemical Theory and Computation. 8: 1657-1662. DOI: 10.1021/ct300218c  0.32
2011 Limpanuparb T, Gill PM. Resolutions of the Coulomb Operator: V. The Long-Range Ewald Operator. Journal of Chemical Theory and Computation. 7: 2353-2357. PMID 26606610 DOI: 10.1021/ct200305n  1
2011 Limpanuparb T, Gilbert AT, Gill PM. Resolutions of the Coulomb Operator: IV. The Spherical Bessel Quasi-Resolution. Journal of Chemical Theory and Computation. 7: 830-833. PMID 26606335 DOI: 10.1021/ct200115t  1
2011 Deng J, Gilbert AT, Gill PM. Communication: efficient counterpoise corrections by a perturbative approach. The Journal of Chemical Physics. 135: 081105. PMID 21895151 DOI: 10.1063/1.3632054  0.6
2011 Hollett JW, McKemmish LK, Gill PM. The nature of electron correlation in a dissociating bond. The Journal of Chemical Physics. 134: 224103. PMID 21682503 DOI: 10.1063/1.3599937  0.32
2011 Hollett JW, Gill PM. The two faces of static correlation. The Journal of Chemical Physics. 134: 114111. PMID 21428611 DOI: 10.1063/1.3570574  0.32
2011 Hollett JW, Gill PM. Intracule functional models. V. Recurrence relations for two-electron integrals in position and momentum space. Physical Chemistry Chemical Physics : Pccp. 13: 2972-8. PMID 21170440 DOI: 10.1039/c0cp02154g  0.32
2011 Limpanuparb T, Gill PMW. Resolutions of the Coulomb operator: V. the long-range Ewald operator Journal of Chemical Theory and Computation. 7: 2353-2357. DOI: 10.1021/ct200305n  1
2011 Limpanuparb T, Gilbert ATB, Gill PMW. Resolutions of the Coulomb operator: IV. the spherical bessel quasi-resolution Journal of Chemical Theory and Computation. 7: 830-833. DOI: 10.1021/ct200115t  1
2010 Deng J, Gilbert AT, Gill PM. Hartree-Fock perturbative corrections for total and reaction energies. The Journal of Chemical Physics. 133: 044116. PMID 20687642 DOI: 10.1063/1.3463800  0.6
2010 Deng J, Gilbert AT, Gill PM. Density functional triple jumping. Physical Chemistry Chemical Physics : Pccp. 12: 10759-65. PMID 20614077 DOI: 10.1039/c0cp00242a  0.6
2010 Deng J, Gilbert ATB, Gill PMW. Diagnostics of molecular orbital quality Canadian Journal of Chemistry. 88: 754-758. DOI: 10.1139/V10-039  0.48
2009 Limpanuparb T, Gill PM. Resolutions of the Coulomb operator. Part III. Reduced-rank Schrödinger equations. Physical Chemistry Chemical Physics : Pccp. 11: 9176-81. PMID 19812838 DOI: 10.1039/b910613h  1
2009 Deng J, Gilbert AT, Gill PM. Approaching the Hartree-Fock limit by perturbative methods. The Journal of Chemical Physics. 130: 231101. PMID 19548700 DOI: 10.1063/1.3152864  0.6
2009 Pearson JK, Crittenden DL, Gill PM. Intracule functional models. IV. Basis set effects. The Journal of Chemical Physics. 130: 164110. PMID 19405564 DOI: 10.1063/1.3122422  0.64
2009 Besley NA, Gilbert AT, Gill PM. Self-consistent-field calculations of core excited states. The Journal of Chemical Physics. 130: 124308. PMID 19334831 DOI: 10.1063/1.3092928  0.64
2009 Brittain DR, Lin CY, Gilbert AT, Izgorodina EI, Gill PM, Coote ML. The role of exchange in systematic DFT errors for some organic reactions. Physical Chemistry Chemical Physics : Pccp. 11: 1138-42. PMID 19209354 DOI: 10.1039/b818412g  0.6
2009 Loos PF, Gill PMW. Ground state of two electrons on a sphere Physical Review a - Atomic, Molecular, and Optical Physics. 79. DOI: 10.1103/PhysRevA.79.062517  0.16
2009 Pearson JK, Gill PMW, Ugalde JM, Boyd RJ. Can correlation bring electrons closer together? Molecular Physics. 107: 1089-1093. DOI: 10.1080/00268970902740563  0.64
2009 Gill PMW, Gilbert ATB. Resolutions of the Coulomb operator: II. The Laguerre generator Chemical Physics. 356: 86-90. DOI: 10.1016/j.chemphys.2008.10.047  0.48
2009 Deng J, Gilbert ATB, Gill PMW. Rydberg states of the helium atom International Journal of Quantum Chemistry. 109: 1915-1919. DOI: 10.1002/qua.22015  0.48
2008 Gilbert AT, Besley NA, Gill PM. Self-consistent field calculations of excited states using the maximum overlap method (MOM). The Journal of Physical Chemistry. A. 112: 13164-71. PMID 18729344 DOI: 10.1021/jp801738f  0.64
2008 Peng HM, Choules BF, Yao WW, Zhang Z, Webster RD, Gill PM. Long-lived radical cations as model compounds for the reactive one-electron oxidation product of vitamin E. The Journal of Physical Chemistry. B. 112: 10367-74. PMID 18661934 DOI: 10.1021/jp804135e  0.64
2008 Varganov SA, Gilbert AT, Gill PM. A generalized Poisson equation and short-range self-interaction energies. The Journal of Chemical Physics. 128: 241101. PMID 18601308 DOI: 10.1063/1.2945298  0.64
2008 Gill PM, Werner HJ. Explicit-r(12) correlation methods and local correlation methods. Physical Chemistry Chemical Physics : Pccp. 10: 3318-9. PMID 18535712 DOI: 10.1039/b808067b  0.64
2008 Varganov SA, Gilbert AT, Deplazes E, Gill PM. Resolutions of the Coulomb operator. The Journal of Chemical Physics. 128: 201104. PMID 18513003 DOI: 10.1063/1.2939239  0.64
2008 Yao WW, Peng HM, Webster RD, Gill PM. Variable scan rate cyclic voltammetry and theoretical studies on tocopherol (vitamin E) model compounds. The Journal of Physical Chemistry. B. 112: 6847-55. PMID 18461985 DOI: 10.1021/jp710995n  0.64
2008 Lin CY, Gilbert ATB, Gill PMW. Calculating molecular vibrational spectra beyond the harmonic approximation Theoretical Chemistry Accounts. 120: 23-35. DOI: 10.1007/s00214-007-0292-8  0.48
2007 Crittenden DL, Dumont EE, Gill PM. Intracule functional models. II. Analytically integrable kernels. The Journal of Chemical Physics. 127: 141103. PMID 17935377 DOI: 10.1063/1.2795694  0.64
2007 Dumont EE, Crittenden DL, Gill PM. Intracule functional models: I. Angle-corrected correlation kernels. Physical Chemistry Chemical Physics : Pccp. 9: 5340-3. PMID 17914470 DOI: 10.1039/b709513a  0.64
2007 Kuimova MK, Gill PM, Lin CY, Matousek P, Towrie M, Sun XZ, George MW, Parker AW. Picosecond time-resolved infrared study of 2-aminopurine ionisation in solution. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 6: 949-55. PMID 17721593 DOI: 10.1039/b705801b  0.64
2007 Addicoat MA, Buntine MA, Metha GF, Gilbert AT, Gill PM. BFW: a density functional for transition metal clusters. The Journal of Physical Chemistry. A. 111: 2625-8. PMID 17388353 DOI: 10.1021/jp067752l  0.6
2007 Woodcock HL, Hodoscek M, Gilbert AT, Gill PM, Schaefer HF, Brooks BR. Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations. Journal of Computational Chemistry. 28: 1485-502. PMID 17334987 DOI: 10.1002/jcc.20587  0.64
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... ... Gill PM, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/b517914a  0.52
2006 Gill PM, Crittenden DL, O'Neill DP, Besley NA. A family of intracules, a conjecture and the electron correlation problem. Physical Chemistry Chemical Physics : Pccp. 8: 15-25. PMID 16482241 DOI: 10.1039/b511472a  0.64
2006 Gilbert ATB, Gill PMW. A point-charge model for electrostatic potentials based on a local projection of multipole moments Molecular Simulation. 32: 1249-1253. DOI: 10.1080/08927020601052880  0.48
2006 Kuan SL, Tay EPL, Leong WK, Goh LY, Lin CY, Gill PMW, Webster RD. Highly oxidized ruthenium organometallic compounds. The synthesis and one-electron electrochemical oxidation of [Cp*RuIVCl 2(S2CR)] (Cp* = η5-C 5Me5, R = NMe2, NEt2, O iPr) Organometallics. 25: 6134-6141. DOI: 10.1021/om060866z  0.64
2005 Lee SB, Lin CY, Gill PM, Webster RD. Transformation of alpha-tocopherol (vitamin E) and related chromanol model compounds into their phenoxonium ions by chemical oxidation with the nitrosonium cation. The Journal of Organic Chemistry. 70: 10466-73. PMID 16323859 DOI: 10.1021/jo0517951  0.64
2005 Gill PM, Gilbert AT, Taylor SW, Friesecke G, Head-Gordon M. Decay behavior of least-squares coefficients in auxiliary basis expansions. The Journal of Chemical Physics. 123: 61101. PMID 16122285 DOI: 10.1063/1.2000867  0.6
2005 Jung Y, Sodt A, Gill PM, Head-Gordon M. Auxiliary basis expansions for large-scale electronic structure calculations. Proceedings of the National Academy of Sciences of the United States of America. 102: 6692-7. PMID 15845767 DOI: 10.1073/pnas.0408475102  0.64
2005 Simmonett AC, Gilbert ATB, Gill PMW. An optimal point-charge model for molecular electrostatic potentials Molecular Physics. 103: 2789-2793. DOI: 10.1080/00268970500187910  0.48
2004 Gilbert AT, Gill PM, Taylor SW. Extracting atoms from molecular electron densities via integral equations. The Journal of Chemical Physics. 120: 7887-93. PMID 15267703 DOI: 10.1063/1.1691401  0.6
2004 Besley NA, Gill PM. Atomic and molecular intracules for excited states. The Journal of Chemical Physics. 120: 7290-7. PMID 15267638 DOI: 10.1063/1.1690233  0.64
2004 Lin CY, George MW, Gill PMW. EDF2: A density functional for predicting molecular vibrational frequencies Australian Journal of Chemistry. 57: 365-370. DOI: 10.1071/CH03263  0.64
2004 Gill PMW, Besley NA, O'Neill DP. Wigner intracule for the kellner helium-like Ions International Journal of Quantum Chemistry. 100: 166-171. DOI: 10.1002/qua.20125  0.64
2003 Khlobystov AN, Brett MT, Blake AJ, Champness NR, Gill PM, O'Neill DP, Teat SJ, Wilson C, Schröder M. Stereoselective association of binuclear metallacycles in coordination polymers. Journal of the American Chemical Society. 125: 6753-61. PMID 12769586 DOI: 10.1021/ja029048y  0.64
2003 Gill PMW, O'Neill DP, Besley NA. Two-electron distribution functions and intracules Theoretical Chemistry Accounts. 109: 241-250.  0.64
2002 Colley CS, Grills DC, Besley NA, Jockusch S, Matousek P, Parker AW, Towrie M, Turro NJ, Gill PM, George MW. Probing the reactivity of photoinitiators for free radical polymerization: time-resolved infrared spectroscopic study of benzoyl radicals. Journal of the American Chemical Society. 124: 14952-8. PMID 12475337 DOI: 10.1021/ja026099m  0.64
1993 Gill PM, Pople JA. Exact exchange functional for the hydrogen atom. Physical Review. A. 47: 2383-2385. PMID 9909197  0.52
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