Peter M. W. Gill

University of Sydney

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Pierre‐François Loos

Laboratoire de Chimie et Physique Quantiques

Andrew T. B. Gilbert

Biodiversity Research Institute

John A. Pople

Stanford Synchrotron Radiation Lightsource

Benny G. Johnson

Vitalant

Leo Radom

University of Sydney

D.P. O'Neill

Australian National University

Nicholas A. Besley

University of Nottingham

Martin Head‐Gordon

Lawrence Berkeley National Laboratory

Ross D. Adamson

Alberta Energy

Neil R. Champness

University of Birmingham

Cooperative Institutions

Purple Mountain Observatory

705

Centre National de la Recherche Scientifique

123

University of California, Berkeley

123

Lawrence Berkeley National Laboratory

Australian National University

Wherry & Sons (United Kingdom)

Heidelberg University

University of Southern California

Netherlands Institute for Radio Astronomy

Observatoire de Paris

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The life of Brian

Australian Journal of Chemistry (2023)

Peter M. W. Gill Amir Karton

References1 Magill AM, Yates BF. An assessment of theoretical protocols for calculation of the pKa values of the prototype imidazolium cation. Aust. J. Chem. 2004; 57: 1205-1210. | Crossref | Google Scholar | 2 Schultz M, Southam DC, Buntine M, Colthorpe K, Howitt S, Johnson E, Jones S, Kelder J-A, Kift S, Loughlin WA, O’Brien GA, Pyke S, Rice J, Rowland S, Yucel R. ‘Transformative’: the threshold learning outcomes for science. Aust. J. Chem. 2023; 76(12): 908-920. | Crossref | Google Scholar |

Transformative Learning

Biocatalysis

Quantum Chemistry

10.1071/ch23217

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Structures and stabilities of singly charged three-electron hemibonded systems and their hydrogen-bonded isomers

Journal of the American Chemical Society (1988)

Peter M. W. Gill Leo Radom

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTStructures and stabilities of singly charged three-electron hemibonded systems and their hydrogen-bonded isomersPeter M. W. Gill and Leo. RadomCite this: J. Am. Chem. Soc. 1988, 110, 15, 4931–4941Publication Date (Print):July 1, 1988Publication History Published online1 May 2002Published inissue 1 July 1988https://pubs.acs.org/doi/10.1021/ja00223a010https://doi.org/10.1021/ja00223a010research-articleACS PublicationsRequest reuse permissionsArticle Views344Altmetric-Citations188LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access optionsGet e-Alertsclose Get e-Alerts

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10.1021/ja00223a010

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Citations (193)

The role of vibrational doorway states in positron annihilation with large molecules

Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms (2004)

G. F. Gribakin Peter M. W. Gill

Annihilation

Polyatomic ion

10.1016/j.nimb.2004.03.027

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Citations (31)

Resolutions of the Coulomb operator: II. The Laguerre generator

Chemical Physics (2008)

Peter M. W. Gill Andrew T. B. Gilbert

Laguerre polynomials

Operator (biology)

Basis (linear algebra)

10.1016/j.chemphys.2008.10.047

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Citations (33)

A new gradient-corrected exchange functional

Molecular Physics (1996)

Peter M. W. Gill

Abstract A new gradient-corrected exchange functional (G96) is introduced. While similar to Becke's B88 functional, it is much simpler and its potential in finite systems is asymptotically unbounded. The mean absolute deviations of the B88 and G96 exchange energies from the corresponding Hartree-Fock values for the atoms H to Ar are 12⋅5 and 8⋅5 mE h, respectively. In combination with the LYP correlation functional, it yields a density functional (G-LYP) that performs similarly to B-LYP on the standard G2 benchmark and we infer that the usefulness of a functional for molecular calculations does not depend critically on its asymptotic behaviour. Notes William of Occam; "For the purposes of explanation, things not known to exist should not, unless it is absolutely necessary, be postulated as existing."

Benchmark (surveying)

occam

10.1080/002689796173813

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Citations (231)

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 (2014)

Bun Chan Andrew T. B. Gilbert Peter M. W. Gill Leo Radom

We have examined the performance of a variety of density functional theory procedures for the calculation of complexation energies and proton-exchange barriers, with a focus on the Minnesota-class of functionals that are generally highly robust and generally show good accuracy. A curious observation is that M05-type and M06-type methods show an atypical decrease in calculated barriers with increasing proportion of Hartree-Fock exchange. To obtain a clearer picture of the performance of the underlying components of M05-type and M06-type functionals, we have investigated the combination of MPW-type and PBE-type exchange and B95-type and PBE-type correlation procedures. We find that, for the extensive E3 test set, the general performance of the various hybrid-DFT procedures improves in the following order: PBE1-B95 → PBE1-PBE → MPW1-PBE → PW6-B95. As M05-type and M06-type procedures are related to PBE1-B95, it would be of interest to formulate and examine the general performance of an alternative Minnesota DFT method related to PW6-B95.

10.1021/ct500506t

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Citations (50)

EDF2: A Density Functional for Predicting Molecular Vibrational Frequencies

Australian Journal of Chemistry (2004)

Ching Yeh Lin Michael W. George Peter M. W. Gill

The majority of calculations of molecular vibrational spectra are based on the harmonic approximation but are compared (usually after empirical scaling) with experimental anharmonic frequencies. Any agreement that is observed in such cases must be attributable to fortuitous cancellation of errors and it would certainly be preferable to develop a more rigorous computational approach. In this paper, we introduce a new density functional model (EDF2) that is explicitly designed to yield accurate harmonic frequencies, and we present numerical results for a wide variety of molecules whose experimental harmonic frequencies are known. The EDF2 model is found to be significantly more accurate than other DFT models and competitive with the computationally expensive CCSD(T) method.

Harmonic

10.1071/ch03263

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Citations (143)

MP2[V] – A Simple Approximation to Second-Order Møller–Plesset Perturbation Theory

Journal of Chemical Theory and Computation (2015)

Jia Deng Andrew T. B. Gilbert Peter M. W. Gill

We propose a simplified variant of the dual-basis MP2[K] scheme [ J. Chem. Phys. 2011, 134, 081103] that bootstraps a small-basis MP2 result to a large-basis one. This simplified method, which we call MP2[V], assumes the occupied orbitals are adequately described by the smaller basis, and, therefore, only the relaxation of the virtual orbitals is considered when shifting to the larger basis. Numerical tests on several organic reactions and noncovalent interactions show that MP2[V] yields absolute and relative energies that are in excellent agreement with the conventional large-basis MP2 calculations but in a small fraction of the time.

Basis (linear algebra)

Møller–Plesset perturbation theory

10.1021/acs.jctc.5b00147

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Citations (9)

Royal Society of Chemistry Provides Guidelines for Censorship to its Editors

Chemistry International (2022)

Anna I. Krylov Gernot Frenking Peter M. W. Gill

10.1515/ci-2022-0119

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Citations (4)

DEVELOPMENT OF A 778 NM RUBIDIUM TWO-PHOTON DIODE LASER FREQUENCY STANDARD

Christopher S. Edwards G. P. Barwood Peter M. W. Gill W. R. C. Rowley

Rubidium

10.1142/9789812777713_0100

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