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Hire Dr. Laura M.

United Kingdom

Profile Summary

Interdisciplinary Applications of Quantum Chemistry; e.g. spectroscopy of small molecules, quantum computers, quantum consciousness Computational modelling of spectroscopy Method development in high-level ab initio quantum chemistry Basis Sets for Quantum Chemistry

Subject Matter Expertise

• ☆ Chemistry
• ☆ Quantum Chemistry
• ☆ Quantum Mechanics
• ☆ Theoretical Physics
• ☆ Computational Physics

Services

• Consulting
• Data & AI
• Product Development

Work Experience

Lecturer

University of New South Wales

January 2018 - Present

Marie Sklodowska-Curie Research Fellow

University College London

July 2016 - December 2017

Research Associate

University College London

October 2014 - June 2016

Research Associate

University College London

September 2014 - December 2015

Education

PhD (Theoretical Computational Chemistry

Australian National University

March 2011 - August 2014

PhD (Research School of Chemistry)

Australian National University

2011 - 2014

Bachelor of Advanced Science (Honours)

University of Sydney

February 2007 - December 2010

Bachelor of Adv. Science (Honours) (School of Chemistry)

University of Sydney

2007 - 2010

Certifications

• Certification details not provided.

Publications

JOURNAL ARTICLE

Anna-Maree Syme, Laura K McKemmish(2020). Experimental energy levels of 12C14N through Marvel analysis . Monthly Notices of the Royal Astronomical Society. Oxford University Press ({OUP})

Ya. V. Pavlenko, Sergei N. Yurchenko, Laura K. McKemmish, Jonathan Tennyson(2020). Analysis of the {TiO} isotopologues in stellar optical spectra . Astronomy {\&} Astrophysics. {EDP} Sciences

Juan Camilo Zapata, Laura K. McKemmish(2020). Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory . The Journal of Physical Chemistry A. American Chemical Society ({ACS})

Laura K McKemmish, Anna-Maree Syme, Jasmin Borsovszky, Sergei N Yurchenko, Jonathan Tennyson, Tibor Furtenbacher, Attila G Császár(2020). An update to the {MARVEL} dataset and {ExoMol} line list for 12C2 . Monthly Notices of the Royal Astronomical Society. Oxford University Press ({OUP})

Anna-Maree Syme, Laura K. McKemmish (2020). Computational Insight into Diatomic Molecules as Probes to Measure the Variation of the Proton-to-electron Mass Ratio . Research Notes of the AAS.

Claudia S. Cox, Juan Camilo Zapata, Laura K. McKemmish (2020). Mixed Ramp-Gaussian Basis Sets for Core-Dependent Properties: STO-RG and STO-R2G for Li-Ne . Australian Journal of Chemistry.

Tom Rivlin, Laura K. McKemmish, K. Eryn Spinlove, Jonathan Tennyson(2019). Low temperature scattering with the R-matrix method: argon-argon scattering . Molecular Physics. 117. (21). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 3158--3170. Informa {UK} Limited

Laura K. McKemmish, Jonathan Tennyson(2019). General mathematical formulation of scattering processes in atom{\textendash}diatomic collisions in the {RmatReact} methodology . Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 377. (2154). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 20180409. The Royal Society

McKemmish, L.K., Masseron, T., Hoeijmakers, H.J., Pérez-Mesa, V., Grimm, S.L., Yurchenko, S.N., Tennyson, J.(2019). ExoMol molecular line lists – XXXIII. The spectrum of Titanium Oxide . Monthly Notices of the Royal Astronomical Society. 488. (2). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 2836-2854.

Mizus, I.I., Polyansky, O.L., McKemmish, L.K., Tennyson, J., Alijah, A., Zobov, N.F.(2019). A global potential energy surface for H<inf>3</inf>⁺ . Molecular Physics. 117. (13). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 1663-1672.

McKemmish, L.K., Tennyson, J.(2019). General mathematical formulation of scattering processes in atom-diatomic collisions in the RmatReact methodology . Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 377. (2154).

Rivlin, T., McKemmish, L.K., Spinlove, K.E., Tennyson, J.(2019). Low temperature scattering with the R-matrix method: argon-argon scattering . Molecular Physics. 117. (21). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 3158-3170.

Syme, A.-M., Mousley, A., Cunningham, M., McKemmish, L.K.(2019). Diatomic Rovibronic Transitions as Potential Probes for Proton-to-Electron Mass Ratio across Cosmological Time . Australian Journal of Chemistry.

Laura K. McKemmish, Jasmin Borsovszky, Katie L. Goodhew, Samuel Sheppard, Aphra F. V. Bennett, Alfie D. J. Martin, Amrik Singh, Callum A. J. Sturgeon, Tibor Furtenbacher, Attila G. Cs&#225;sz&#225;r, et al. (2018). Marvel Analysis of the Measured High-resolution Rovibronic Spectra of 90Zr16O . The Astrophysical Journal.

A. Tsiaras, I. P. Waldmann, T. Zingales, M. Rocchetto, G. Morello, M. Damiano, K. Karpouzas, G. Tinetti, L. K. McKemmish, J. Tennyson, et al. (2018). A Population Study of Gaseous Exoplanets . The Astronomical Journal.

Clara Sousa-Silva, Laura K McKemmish, Katy L Chubb, Maire N Gorman, Jack S Baker, Emma J Barton, Tom Rivlin, Jonathan Tennyson (2018). Original Research By Young Twinkle Students (ORBYTS): when can students start performing original research? . Physics Education.

McKemmish, L.K., Borsovszky, J., Goodhew, K.L., Sheppard, S., Bennett, A.F.V., Martin, A.D.J., Singh, A., Sturgeon, C.A.J., Furtenbacher, T., Cs&#225;sz&#225;r, A.G., et al.(2018). Marvel Analysis of the Measured High-resolution Rovibronic Spectra of ⁹⁰Zr¹⁶O . Astrophysical Journal. 867. (1).

Tsiaras, A., Waldmann, I.P., Zingales, T., Rocchetto, M., Morello, G., Damiano, M., Karpouzas, K., Tinetti, G., McKemmish, L.K., Tennyson, J., et al.(2018). A Population Study of Gaseous Exoplanets . Astronomical Journal. 155. (4).

Yurchenko, S.N., Bond, W., Gorman, M.N., Lodi, L., McKemmish, L.K., Nunn, W., Shah, R., Tennyson, J.(2018). ExoMol molecular line lists - XXVI: Spectra of SH and NS . Monthly Notices of the Royal Astronomical Society. 478. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 270-282.

Sousa-Silva, C., McKemmish, L.K., Chubb, K.L., Gorman, M.N., Baker, J.S., Barton, E.J., Rivlin, T., Tennyson, J.(2018). Original Research by Young Twinkle Students (ORBYTS): When can students start performing original research? . Physics Education. 53. (1).

Amir Karton, Laura K. McKemmish(2018). Can Popular {DFT} Approximations and Truncated Coupled Cluster Theory Describe the Potential Energy Surface of the Beryllium Dimer? . Australian Journal of Chemistry. 71. (10). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 804. {CSIRO} Publishing

Karton, A., McKemmish, L.K.(2018). Can Popular DFT Approximations and Truncated Coupled Cluster Theory Describe the Potential Energy Surface of the Beryllium Dimer? . Australian Journal of Chemistry. 71. (10). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 804-810.

Coates, R.L., Kuhai, A., Turlej, L.Z.J., Rivlin, T., McKemmish, L.K.(2018). Phys FilmMakers: Teaching science students how to make YouTube-style videos . European Journal of Physics. 39. (1).

Jeffrey R Reimers, Laura K McKemmish, Ross H McKenzie, Noel S Hush(2017). Diabatic models with transferrable parameters for generalized chemical reactions . Journal of Physics: Conference Series. 833. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 012014. {IOP} Publishing

Laura K. McKemmish, Thomas Masseron, Samuel Sheppard, Elizabeth Sandeman, Zak Schofield, Tibor Furtenbacher, Attila G. Cs&#225;sz&#225;r, Jonathan Tennyson, Clara Sousa-Silva(2017). {MARVEL} Analysis of the Measured High-resolution Rovibronic Spectra of48Ti16O . The Astrophysical Journal Supplement Series. 228. (2). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 15. American Astronomical Society

Rebecca L Coates, Alvina Kuhai, Laurence Z J Turlej, Tom Rivlin, Laura K McKemmish(2017). Phys {FilmMakers}: teaching science students how to make {YouTube}-style videos . European Journal of Physics. 39. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 015706. {IOP} Publishing

McKemmish, L.K., Masseron, T., Sheppard, S., Sandeman, E., Schofield, Z., Furtenbacher, T., Cs&#225;sz&#225;r, A.G., Tennyson, J., Sousa-Silva, C.(2017). MARVEL Analysis of the Measured High-resolution Rovibronic Spectra of ⁴⁸Ti¹⁶O . Astrophysical Journal, Supplement Series. 228. (2).

McKemmish, L.K., Chubb, K.L., Rivlin, T., Baker, J.S., Gorman, M.N., Heward, A., Dunn, W., Tessenyi, M.(2017). Bringing pupils into the ORBYTS of research . Astronomy and Geophysics. 58. (5). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 5.11.

Tennyson, J., Yurchenko, S.N., Al-Refaie, A.F., Barton, E.J., Chubb, K.L., Coles, P.A., Diamantopoulou, S., Gorman, M.N., Hill, C., Lam, A.Z., et al.(2016). The ExoMol database: Molecular line lists for exoplanet and other hot atmospheres . Journal of Molecular Spectroscopy. 327. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 73-94.

Althorpe, S.C., Ananth, N., Angulo, G., Astumian, R.D., Beniwal, V., Blumberger, J., Bolhuis, P.G., Ensing, B., Glowacki, D.R., Habershon, S., et al.(2016). Non-adiabatic reactions: General discussion . Faraday Discussions. 195. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 311-344.

McKemmish, L.K., Yurchenko, S.N., Tennyson, J.(2016). Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO) . Molecular Physics. 114. (21). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 3232-3248.

Althorpe, S.C., Beniwal, V., Bolhuis, P.G., Brand&#227;o, J., Clary, D.C., Ellis, J., Fang, W., Glowacki, D.R., Hele, T.J.H., J&#243;nsson, H., et al.(2016). Fundamentals: General discussion . Faraday Discussions. 195. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 139-169.

Tennyson, J., McKemmish, L.K., Rivlin, T.(2016). Low-temperature chemistry using the R-matrix method . Faraday Discussions. 195. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 31-48.

McKemmish, L.K., Yurchenko, S.N., Tennyson, J.(2016). ExoMol line lists - XVIII. The high-temperature spectrum of VO . Monthly Notices of the Royal Astronomical Society. 463. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 771-793.

Jonathan Tennyson, Laura K. McKemmish, Tom Rivlin(2016). Low-temperature chemistry using the R-matrix method . Faraday Discussions. 195. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 31--48. Royal Society of Chemistry ({RSC})

Tennyson, J., Lodi, L., McKemmish, L.K., Yurchenko, S.N.(2016). The ab initio calculation of spectra of open shell diatomic molecules . Journal of Physics B: Atomic, Molecular and Optical Physics. 49. (10).

Laura K. McKemmish, Andrew T. B. Gilbert(2015). Accurate Electron Densities at Nuclei Using Small Ramp-Gaussian Basis Sets . J. Chem. Theory Comput. 11. (8). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 3679--3683. American Chemical Society ({ACS})

Laura K. McKemmish(2015). Efficient calculation of integrals in mixed ramp-Gaussian basis sets . J. Chem. Phys. 142. (13). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 134104. {AIP} Publishing

Jeffrey R. Reimers, Laura K. McKemmish, Ross H. McKenzie, Noel S. Hush(2015). Bond angle variations in {XH} 3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model . Phys. Chem. Chem. Phys. Royal Society of Chemistry ({RSC})

McKemmish, L.K.(2015). Efficient calculation of integrals in mixed ramp-Gaussian basis sets . Journal of Chemical Physics. 142. (13).

Reimers, J.R., McKemmish, L.K., McKenzie, R.H., Hush, N.S.(2015). Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: The general importance of all three Born-Oppenheimer breakdown corrections . Physical Chemistry Chemical Physics. 17. (38). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 24641-24665.

Reimers, J.R., McKemmish, L.K., McKenzie, R.H., Hush, N.S.(2015). Bond angle variations in XH<inf>3</inf> [X = N, P, As, Sb, Bi]: The critical role of Rydberg orbitals exposed using a diabatic state model . Physical Chemistry Chemical Physics. 17. (38). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 24618-24640.

McKemmish, L.K., McKenzie, R.H., Hush, N.S., Reimers, J.R.(2015). Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy . Physical Chemistry Chemical Physics. 17. (38). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 24666-24682.

Jeffrey R. Reimers, Laura K. McKemmish, Ross H. McKenzie, Noel S. Hush(2015). A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity . Phys. Chem. Chem. Phys. Royal Society of Chemistry ({RSC})

Jeffrey R. Reimers, Laura K. McKemmish, Ross H. McKenzie, Noel S. Hush(2015). Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born{\textendash}Oppenheimer breakdown corrections . Phys. Chem. Chem. Phys. Royal Society of Chemistry ({RSC})

Laura K. McKemmish, Ross H. McKenzie, Noel S. Hush, Jeffrey R. Reimers(2015). Electron{\textendash}vibration entanglement in the Born{\textendash}Oppenheimer description of chemical reactions and spectroscopy . Phys. Chem. Chem. Phys. Royal Society of Chemistry ({RSC})

McKemmish, L.K., Gilbert, A.T.B.(2015). Accurate Electron Densities at Nuclei Using Small Ramp-Gaussian Basis Sets . Journal of Chemical Theory and Computation. 11. (8). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 3679-3683.

Reimers, J.R., McKemmish, L.K., McKenzie, R.H., Hush, N.S.(2015). A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity . Physical Chemistry Chemical Physics. 17. (38). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 24598-24617.

Laura K. McKemmish, Andrew T. B. Gilbert, Peter M. W. Gill(2014). Mixed Ramp{\textendash}Gaussian Basis Sets . J. Chem. Theory Comput. 10. (10). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 4369--4376. American Chemical Society ({ACS})

Jeffrey R. Reimers, Laura K. McKemmish, Ross H. McKenzie, Alan E. Mark, Noel S. Hush(2014). The revised Penrose{\textendash}Hameroff orchestrated objective-reduction proposal for human consciousness is not scientifically justified . Physics of Life Reviews. 11. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 101--103. Elsevier {BV}

Reimers, J.R., McKemmish, L.K., McKenzie, R.H., Mark, A.E., Hush, N.S.(2014). The revised Penrose-Hameroff orchestrated objective-reduction proposal for human consciousness is not scientifically justified: Comment on "Consciousness in the universe: A review of the 'Orch OR' theory" by Hameroff and Penrose . Physics of Life Reviews. 11. (1). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 101-103.

McKemmish, L.K., Gilbert, A.T.B., Gill, P.M.W.(2014). Mixed ramp-Gaussian basis sets . Journal of Chemical Theory and Computation. 10. (10). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 4369-4376.

Laura K. McKemmish, David J. Kedziora, Graham R. White, Noel S. Hush, Jeffrey R. Reimers(2012). Frequency-based Quantum Computers from a Chemist{\textquotesingle}s Perspective . Aust. J. Chem. 65. (5). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 512. {CSIRO} Publishing

McKemmish, L.K., Gill, P.M.W.(2012). Gaussian expansions of orbitals . Journal of Chemical Theory and Computation. 8. (12). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 4891-4898.

McKemmish, L.K., Kedziora, D.J., White, G.R., Hush, N.S., Reimers, J.R.(2012). Frequency-based quantum computers from a Chemist's perspective . Australian Journal of Chemistry. 65. (5). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 512-519.

Laura K. McKemmish, Peter M. W. Gill(2012). Gaussian Expansions of Orbitals . J. Chem. Theory Comput. 8. (12). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 4891--4898. American Chemical Society ({ACS})

McKemmish, L.K., McKenzie, R.H., Hush, N.S., Reimers, J.R.(2011). Quantum entanglement between electronic and vibrational degrees of freedom in molecules . Journal of Chemical Physics. 135. (24).

Hollett, J.W., McKemmish, L.K., Gill, P.M.W.(2011). The nature of electron correlation in a dissociating bond . Journal of Chemical Physics. 134. (22).

Joshua W. Hollett, Laura K. McKemmish, Peter M. W. Gill(2011). The nature of electron correlation in a dissociating bond . J. Chem. Phys. 134. (22). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 224103. {AIP} Publishing

Laura K. McKemmish, Ross H. McKenzie, Noel S. Hush, Jeffrey R. Reimers(2011). Quantum entanglement between electronic and vibrational degrees of freedom in molecules . J. Chem. Phys. 135. (24). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 244110. {AIP} Publishing

Laura McKemmish, Jeffrey Reimers, Ross McKenzie, Alan Mark, Noel Hush(2009). Penrose-Hameroff orchestrated objective-reduction proposal for human consciousness is not biologically feasible . Physical Review E. 80. (2). American Physical Society ({APS})

Reimers, J.R., McKemmish, L.K., McKenzie, R.H., Mark, A.E., Hush, N.S.(2009). Weak, strong, and coherent regimes of Fröhlich condensation and their applications to terahertz medicine and quantum consciousness . Proceedings of the National Academy of Sciences of the United States of America. 106. (11). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 4219-4224.

McKemmish, L.K., Reimers, J.R., McKenzie, R.H., Mark, A.E., Hush, N.S.(2009). Penrose-Hameroff orchestrated objective-reduction proposal for human consciousness is not biologically feasible . Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 80. (2).

CONFERENCE PAPER

Rivlin, T., McKemmish, L.K., Tennyson, J.(2019). Low-Temperature Scattering with the R-Matrix Method: The Morse Potential . Springer Proceedings in Physics. 230. Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 257-273.

Reimers, J.R., McKemmish, L.K., McKenzie, R.H., Hush, N.S.(2017). Diabatic models with transferrable parameters for generalized chemical reactions . Journal of Physics: Conference Series. 833. (1).