Laura McKemmish

Senior Lecturer

I consider myself to be a quantum chemist and molecular physicist. My expertise is in theoretical and computational modelling of molecules, particularly their spectroscopy. I love interdisciplinary work and combining interesting methods with interesting applications.

To find out more about me, check out this blog entry.  

Journal articles
add
McKemmish LK, 2021, 'Molecular diatomic spectroscopy data', Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 11, http://dx.doi.org/10.1002/wcms.1520
2021
Zapata Trujillo JC; Syme A-M; Rowell KN; Burns BP; Clark ES; Gorman MN; Jacob LSD; Kapodistrias P; Kedziora DJ; Lempriere FAR; Medcraft C; O'Sullivan J; Robertson EG; Soares GG; Steller L; Teece BL; Tremblay CD; Sousa-Silva C; McKemmish LK, 2021, 'Computational Infrared Spectroscopy of 958 Phosphorus-Bearing Molecules', FRONTIERS IN ASTRONOMY AND SPACE SCIENCES, vol. 8, http://dx.doi.org/10.3389/fspas.2021.639068
2021
Syme A-M; McKemmish LK, 2021, 'Full spectroscopic model and trihybrid experimental-perturbative-variational line list for CN', MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, vol. 505, pp. 4383 - 4395, http://dx.doi.org/10.1093/mnras/stab1551
2021
Cox CS; McKemmish LK, 2021, 'Introducing Pseudoramps and Mixed Ramp-Gaussian Jensen Basis Sets for Better Nuclear Densities', Australian Journal of Chemistry, http://dx.doi.org/10.1071/CH21092
2021
Merritt SR; Gibson NP; Nugroho SK; De Mooij EJW; Hooton MJ; Matthews SM; McKemmish LK; Mikal-Evans T; Nikolov N; Sing DK; Spake JJ; Watson CA, 2020, 'Non-detection of TiO and VO in the atmosphere of WASP-121b using high-resolution spectroscopy', Astronomy and Astrophysics, vol. 636, http://dx.doi.org/10.1051/0004-6361/201937409
2020
Pavlenko YV; Yurchenko SN; McKemmish LK; Tennyson J, 2020, 'Analysis of the TiO isotopologues in stellar optical spectra', Astronomy and Astrophysics, vol. 642, pp. A77 - A77, http://dx.doi.org/10.1051/0004-6361/202037863
2020
Zapata JC; McKemmish LK, 2020, 'Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory', Journal of Physical Chemistry A, vol. 124, pp. 7538 - 7548, http://dx.doi.org/10.1021/acs.jpca.0c06736
2020
Piette AAA; Madhusudhan N; McKemmish LK; Gandhi S; Masseron T; Welbanks L, 2020, 'Assessing spectra and thermal inversions due to TiO in hot Jupiter atmospheres', Monthly Notices of the Royal Astronomical Society, vol. 496, pp. 3870 - 3886, http://dx.doi.org/10.1093/MNRAS/STAA1592
2020
Syme AM; Mousley A; Cunningham M; McKemmish LK, 2020, 'Diatomic Rovibronic Transitions as Potential Probes for Proton-to-Electron Mass Ratio across Cosmological Time', Australian Journal of Chemistry, vol. 73, pp. 743 - 756, http://dx.doi.org/10.1071/CH19448
2020
Tennyson J; Yurchenko SN; Al-Refaie AF; Clark VHJ; Chubb KL; Conway EK; Dewan A; Gorman MN; Hill C; Lynas-Gray AE; Mellor T; McKemmish LK; Owens A; Polyansky OL; Semenov M; Somogyi W; Tinetti G; Upadhyay A; Waldmann I; Wang Y; Wright S; Yurchenko OP, 2020, 'The 2020 release of the ExoMol database: Molecular line lists for exoplanet and other hot atmospheres', Journal of Quantitative Spectroscopy and Radiative Transfer, vol. 255, http://dx.doi.org/10.1016/j.jqsrt.2020.107228
2020
McKemmish LK; Syme AM; Borsovszky J; Yurchenko SN; Tennyson J; Furtenbacher T; Csaszar AG, 2020, 'An update to the MARVEL data set and ExoMol line list for 12C2', Monthly Notices of the Royal Astronomical Society, vol. 497, pp. 1081 - 1097, http://dx.doi.org/10.1093/mnras/staa1954
2020
Cox CS; Zapata JC; McKemmish LK, 2020, 'Mixed ramp-gaussian basis sets for core-dependent properties: STO-RG and STO-R2G for Li-Ne', Australian Journal of Chemistry, vol. 73, pp. 911 - 922, http://dx.doi.org/10.1071/CH19466
2020
Syme A-M; McKemmish LK, 2020, 'Computational Insight into Diatomic Molecules as Probes to Measure the Variation of the Proton-to-electron Mass Ratio', Research Notes of the AAS, vol. 4, pp. 139 - 139, http://dx.doi.org/10.3847/2515-5172/abae03
2020
Syme AM; McKemmish LK, 2020, 'Experimental energy levels of 12C14N through MARVEL analysis', Monthly Notices of the Royal Astronomical Society, vol. 499, pp. 25 - 39, http://dx.doi.org/10.1093/mnras/staa2791
2020
McKemmish LK; Masseron T; Hoeijmakers HJ; Pérez-Mesa V; Grimm SL; Yurchenko SN; Tennyson J, 2019, 'ExoMol molecular line lists − XXXIII. The spectrum of Titanium Oxide', Monthly Notices of the Royal Astronomical Society, vol. 488, pp. 2836 - 2854, http://dx.doi.org/10.1093/mnras/stz1818
2019
Rivlin T; McKemmish LK; Tennyson J, 2019, 'Low-Temperature Scattering with the R-Matrix Method: The Morse Potential', Springer Proceedings in Physics, vol. 230, pp. 257 - 273, http://dx.doi.org/10.1007/978-981-13-9969-5_25
2019
Rivlin T; McKemmish LK; Spinlove KE; Tennyson J, 2019, 'Low temperature scattering with the R-matrix method: argon-argon scattering', Molecular Physics, vol. 117, pp. 3158 - 3170, http://dx.doi.org/10.1080/00268976.2019.1615143
2019
Mizus II; Polyansky OL; McKemmish LK; Tennyson J; Alijah A; Zobov NF, 2019, 'A global potential energy surface for H3+', Molecular Physics, vol. 117, pp. 1663 - 1672, http://dx.doi.org/10.1080/00268976.2018.1554195
2019
McKemmish LK; 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, vol. 377, pp. 20180409, http://dx.doi.org/10.1098/rsta.2018.0409
2019
Yurchenko SY; Bond W; Gorman MN; Lodi L; McKemmish LK; Nunn W; Shah R; Tennyson J, 2018, 'ExoMol molecular line lists - XXVI: spectra of SH and NS', Monthly Notices of the Royal Astronomical Society, vol. 478, pp. 270 - 282, http://dx.doi.org/10.1093/mnras/sty939
2018
Karton A; McKemmish LK, 2018, 'Can Popular DFT Approximations and Truncated Coupled Cluster Theory Describe the Potential Energy Surface of the Beryllium Dimer?', Australian Journal of Chemistry, vol. 71, pp. 804 - 810, http://dx.doi.org/10.1071/CH18269
2018
Tsiaras A; Waldmann IP; Zingales T; Rocchetto M; Morello G; Damiano M; Karpouzas K; Tinetti G; McKemmish LK; Tennyson J; Yurchenko SN, 2018, 'A Population Study of Gaseous Exoplanets', Astronomical Journal, vol. 155, http://dx.doi.org/10.3847/1538-3881/aaaf75
2018
McKemmish LK; Borsovszky J; Goodhew KL; Sheppard S; Bennett AFV; Martin ADJ; Singh A; Sturgeon CAJ; Furtenbacher T; Császár AG; Tennyson J, 2018, 'Marvel Analysis of the Measured High-resolution Rovibronic Spectra of 90Zr16O', Astrophysical Journal, vol. 867, http://dx.doi.org/10.3847/1538-4357/aadd19
2018
Coates RL; Kuhai A; Turlej LZJ; Rivlin T; McKemmish LK, 2018, 'Phys FilmMakers: Teaching science students how to make YouTube-style videos', European Journal of Physics, vol. 39, http://dx.doi.org/10.1088/1361-6404/aa93bc
2018
McKemmish LK; Chubb KL; Rivlin T; Baker JS; Gorman MN; Heward A; Dunn W; Tessenyi M, 2017, 'Bringing pupils into the ORBYTS of research', Astronomy and Geophysics, vol. 58, pp. 5.11, http://dx.doi.org/10.1093/astrogeo/atx169
2017
McKemmish L; Coates RL; Botelho FS; Robertson HL; Leong GW, 2017, 'Training more Socially-Conscious Physicists using Undergraduate Discussion Groups based around YouTube videos', Journal of Education Innovation, Partnership and Change, vol. 3, http://dx.doi.org/10.21100/jeipc.v3i2.547
2017
Sousa-Silva C; McKemmish LK; Chubb KL; Gorman MN; Baker JS; Barton EJ; Rivlin T; Tennyson J, 2017, 'Original Research By Young Twinkle Students (ORBYTS): when can students start performing original research?', Physics Education, vol. 53, pp. 015020 - 015020, http://dx.doi.org/10.1088/1361-6552/aa8f2a
2017
McKemmish LK; Masseron T; Sheppard S; Sandeman E; Schofield Z; Furtenbacher T; Császár AG; Tennyson J; Sousa-Silva C, 2017, 'MARVEL Analysis of the Measured High-resolution Rovibronic Spectra of 48Ti16O', Astrophysical Journal, Supplement Series, vol. 228, http://dx.doi.org/10.3847/1538-4365/228/2/15
2017
Tennyson J; McKemmish LK; Rivlin T, 2016, 'Low-temperature chemistry using the R-matrix method', Faraday Discussions, vol. 195, pp. 31 - 48, http://dx.doi.org/10.1039/c6fd00110f
2016
Tennyson J; Lodi L; McKemmish LK; Yurchenko SN, 2016, 'The ab initio calculation of spectra of open shell diatomic molecules', Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 49, http://dx.doi.org/10.1088/0953-4075/49/10/102001
2016
McKemmish LK; Yurchenko SN; Tennyson J, 2016, 'ExoMol line lists - XVIII. The high-temperature spectrum of VO', Monthly Notices of the Royal Astronomical Society, vol. 463, pp. 771 - 793, http://dx.doi.org/10.1093/mnras/stw1969
2016
McKemmish LK; Yurchenko SN; Tennyson J, 2016, 'Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO)', Molecular Physics, vol. 114, pp. 3232 - 3248, http://dx.doi.org/10.1080/00268976.2016.1225994
2016
Tennyson J; Yurchenko SN; Al-Refaie AF; Barton EJ; Chubb KL; Coles PA; Diamantopoulou S; Gorman MN; Hill C; Lam AZ; Lodi L; McKemmish LK; Na Y; Owens A; Polyansky OL; Rivlin T; Sousa-Silva C; Underwood DS; Yachmenev A; Zak E, 2016, 'The ExoMol database: Molecular line lists for exoplanet and other hot atmospheres', Journal of Molecular Spectroscopy, vol. 327, pp. 73 - 94, http://dx.doi.org/10.1016/j.jms.2016.05.002
2016
Althorpe SC; Beniwal V; Bolhuis PG; Brandão J; Clary DC; Ellis J; Fang W; Glowacki DR; Hele TJH; Jónsson H; Kästner J; Makri N; Manolopoulos DE; McKemmish LK; Menzl G; Miller TF; Miller WH; Pollak E; Rampino S; Richardson JO; Richter M; Roy Chowdhury P; Shalashilin D; Tennyson J; Welsch R, 2016, 'Fundamentals: General discussion', Faraday Discussions, vol. 195, pp. 139 - 169, http://dx.doi.org/10.1039/c6fd90077a
2016
Althorpe SC; Ananth N; Angulo G; Astumian RD; Beniwal V; Blumberger J; Bolhuis PG; Ensing B; Glowacki DR; Habershon S; Hammes-Schiffer S; Hele TJH; Makri N; Manolopoulos DE; McKemmish LK; Miller TF; Miller WH; Mulholland AJ; Nekipelova T; Pollak E; Richardson JO; Richter M; Roy Chowdhury P; Shalashilin D; Szabla R, 2016, 'Non-adiabatic reactions: General discussion', Faraday Discussions, vol. 195, pp. 311 - 344, http://dx.doi.org/10.1039/c6fd90078j
2016
Reimers JR; McKemmish LK; McKenzie RH; Hush NS, 2015, 'Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: The general importance of all three Born-Oppenheimer breakdown corrections', Physical Chemistry Chemical Physics, vol. 17, pp. 24641 - 24665, http://dx.doi.org/10.1039/c5cp02238j
2015
McKemmish LK; McKenzie RH; Hush NS; Reimers JR, 2015, 'Electron-vibration entanglement in the Born-Oppenheimer description of chemical reactions and spectroscopy', Physical Chemistry Chemical Physics, vol. 17, pp. 24666 - 24682, http://dx.doi.org/10.1039/c5cp02239h
2015
Reimers JR; McKemmish LK; McKenzie RH; Hush NS, 2015, 'Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: The critical role of Rydberg orbitals exposed using a diabatic state model', Physical Chemistry Chemical Physics, vol. 17, pp. 24618 - 24640, http://dx.doi.org/10.1039/c5cp02237a
2015
Reimers JR; McKemmish LK; McKenzie RH; Hush NS, 2015, 'A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity', Physical Chemistry Chemical Physics, vol. 17, pp. 24598 - 24617, http://dx.doi.org/10.1039/c5cp02236c
2015
McKemmish LK; Gilbert ATB, 2015, 'Accurate Electron Densities at Nuclei Using Small Ramp-Gaussian Basis Sets', Journal of Chemical Theory and Computation, vol. 11, pp. 3679 - 3683, http://dx.doi.org/10.1021/acs.jctc.5b00528
2015
McKemmish LK, 2015, 'Efficient calculation of integrals in mixed ramp-Gaussian basis sets', Journal of Chemical Physics, vol. 142, http://dx.doi.org/10.1063/1.4916314
2015
McKemmish LK; Gilbert ATB; Gill PMW, 2014, 'Mixed ramp-Gaussian basis sets', Journal of Chemical Theory and Computation, vol. 10, pp. 4369 - 4376, http://dx.doi.org/10.1021/ct500615m
2014
Reimers JR; McKemmish LK; McKenzie RH; Mark AE; Hush NS, 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, vol. 11, pp. 101 - 103, http://dx.doi.org/10.1016/j.plrev.2013.11.003
2014
McKemmish LK; Kedziora DJ; White GR; Hush NS; Reimers JR, 2012, 'Frequency-based quantum computers from a Chemist's perspective', Australian Journal of Chemistry, vol. 65, pp. 512 - 519, http://dx.doi.org/10.1071/CH12053
2012
McKemmish LK; Gill PMW, 2012, 'Gaussian expansions of orbitals', Journal of Chemical Theory and Computation, vol. 8, pp. 4891 - 4898, http://dx.doi.org/10.1021/ct300559t
2012
McKemmish LK; McKenzie RH; Hush NS; Reimers JR, 2011, 'Quantum entanglement between electronic and vibrational degrees of freedom in molecules', Journal of Chemical Physics, vol. 135, http://dx.doi.org/10.1063/1.3671386
2011
Hollett JW; McKemmish LK; Gill PMW, 2011, 'The nature of electron correlation in a dissociating bond', Journal of Chemical Physics, vol. 134, http://dx.doi.org/10.1063/1.3599937
2011
McKemmish LK; Reimers JR; McKenzie RH; Mark AE; Hush NS, 2009, 'Penrose-Hameroff orchestrated objective-reduction proposal for human consciousness is not biologically feasible', Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, vol. 80, http://dx.doi.org/10.1103/PhysRevE.80.021912
2009
Reimers JR; McKemmish LK; McKenzie RH; Mark AE; Hush NS, 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, vol. 106, pp. 4219 - 4224, http://dx.doi.org/10.1073/pnas.0806273106
2009
Liu X; McKemmish L; Pérez-Ríos J, 'Is CCSD(T) a proper standard for dipole moment calculations? An analysis considering diverse diatomic species', , http://arxiv.org/abs/2107.09570v1
Book Chapters
add
McKemmish L; Coates RL; Botelho FS; Kuhai A; Marshall KVC; Turlej LZJ, 2018, 'Phys FilmMakers: Connecting Physics students and researchers through the production of YouTube videos', in Tong VC H; Standen A; Sotiriou M (ed.), Shaping Higher Education with Students: Ways to Connect Research and Teaching, pp. 294 - 302
2018
Conference Papers
add
Reimers JR; McKemmish LK; McKenzie RH; Hush NS, 2016, 'Diabatic models with transferrable parameters for generalized chemical reactions', in Journal of Physics: Conference Series, Tartu, Estonia, presented at Vibronic Coupling and Electron-Phonon Interactions in Molecules and Crystals: XXIII International Symposium on the Jahn-Teller Effect, Tartu, Estonia, 27 August 2016 - 01 September 2016, http://dx.doi.org/10.1088/1742-6596/833/1/012014
2016
McKemmish LK; Reimers JR; McKenzie RH; Marks AE; Hush NS, 2013, 'Electron transfer, biological phonon condensates, and the "Quantum Consciousness" hypothesis', in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC, New Orleans, LA, presented at 245th National Spring Meeting of the American-Chemical-Society (ACS), New Orleans, LA, 07 April 2013 - 11 April 2013, http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000324303603763&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
2013
McKemmish LK; Gill PMW, 2013, 'Reducing computational chemistry calculation times using a new type of basis function', in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC, New Orleans, LA, presented at 245th National Meeting of the American-Chemical-Society (ACS), New Orleans, LA, 07 April 2013 - 11 April 2013, http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000323851304154&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
2013
Gill PMW; McKemmish LK, 2012, 'Gaussian expansions of orbitals', in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC, Philadelphia, PA, presented at 244th National Fall Meeting of the American-Chemical-Society (ACS), Philadelphia, PA, 19 August 2012 - 23 August 2012, http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000324621803418&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
2012
McKemmish LK; McKenzie RH; Hush NS; Reimers JR, 2011, 'Electron-vibration quantum entanglement in chemical bonding', in Optics InfoBase Conference Papers, pp. 737 - 739
2011
McKemmish LK; Kedziora DJ; White GR; Hush NS; Reimers JR, 2011, 'Molecular design principles for linearly scalable, frequency-based, universal quantum computers', in Optics InfoBase Conference Papers, pp. 734 - 736
2011
McKemmish LK; McKenzie RH; Hush NS; Reimers JR, 2011, 'Electron-Vibration Quantum Entanglement in Chemical Bonding', in Proceedings of the International Quantum Electronics Conference and Conference on Lasers and Electro-Optics Pacific Rim 2011, OSA, presented at International Quantum Electronics Conference, http://dx.doi.org/10.1364/iqec.2011.i864
2011
McKemmish LK; Kedziora DJ; White GR; Hushc NS; Reimers JR, 2011, 'Molecular Design Principles for Linearly Scalable, Frequency-Based, Universal Quantum Computers', in Proceedings of the International Quantum Electronics Conference and Conference on Lasers and Electro-Optics Pacific Rim 2011, OSA, presented at International Quantum Electronics Conference, http://dx.doi.org/10.1364/iqec.2011.i194
2011
Working Papers
add
Rivlin T; McKemmish LK; Spinlove KE; Tennyson J, Low-temperature scattering with the R-matrix method: from nuclear scattering to atom-atom scattering and beyond, http://dx.doi.org, http://arxiv.org/abs/1911.00027v2

I lecture into CHEM3011: Quantum Nature of Molecules - from Earth to Space on Fundamentals of Computational Quantum Chemistry.

I co-developed and lead Python for Chemistry Honours course open for auditors (2020-)

I lead Professional Chemistry Skills Workshops in CHEM1031: Higher Chemistry 1A: Atoms, Molecules and Energy.

I coordinate CHEM2999: Special Projects in Chemistry