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Dr Laura McKemmish
Senior Lecturer

Dr Laura McKemmish

Doctor of Philosophy, Australian National University, conferred May 2015

Science
School of Chemistry

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.  
E-mail
l.mckemmish@unsw.edu.au
Location
Office 123 Dalton Building
  • Book Chapters | 2022
    Reimers JR; Mckemmish LK, 2022, 'Unified Understanding of Structure, Reactivity and Spectroscopy Within General Valence Bond Scenarios, Obtained by Transferring Techniques Developed Within Electron-Transfer Theory', in Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier, http://dx.doi.org/10.1016/b978-0-12-821978-2.00013-1
    Book Chapters | 2018
    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 VCH; Standen A; Sotiriou M (ed.), Shaping Higher Education with Students: Ways to Connect Research and Teaching, pp. 294 - 302
  • Journal articles | 2023
    Liu X; McKemmish L; Pérez-Ríos J, 2023, 'The performance of CCSD(T) for the calculation of dipole moments in diatomics', Physical chemistry chemical physics : PCCP, vol. 25, pp. 4093 - 4104, http://dx.doi.org/10.1039/d2cp05060a
    Journal articles | 2022
    Zapata Trujillo JC; McKemmish LK, 2022, 'Meta-analysis of uniform scaling factors for harmonic frequency calculations', Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 12, http://dx.doi.org/10.1002/wcms.1584
    Journal articles | 2022
    Zapata Trujillo JC; McKemmish LK, 2022, 'Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study', Journal of Physical Chemistry A, http://dx.doi.org/10.1021/acs.jpca.2c06908
    Journal articles | 2022
    Zapata Trujillo JC; McKemmish LK, 2022, 'VIBFREQ1295: A New Database for Vibrational Frequency Calculations', Journal of Physical Chemistry A, vol. 126, pp. 4100 - 4122, http://dx.doi.org/10.1021/acs.jpca.2c01438
    Journal articles | 2021
    Borsovszky J; Nauta K; Jiang J; Hansen CS; McKemmish LK; Field RW; Stanton JF; Kable SH; Schmidt TW, 2021, 'Photodissociation of dicarbon: How nature breaks an unusual multiple bond', Proceedings of the National Academy of Sciences of the United States of America, vol. 118, http://dx.doi.org/10.1073/pnas.2113315118
    Journal articles | 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
    Journal articles | 2021
    Liu X; McKemmish L; Pérez-Ríos J, 2021, 'Is CCSD(T) a proper standard for dipole moment calculations? An analysis considering diverse diatomic species', , http://arxiv.org/abs/2107.09570v1
    Journal articles | 2021
    McKemmish LK, 2021, 'Molecular diatomic spectroscopy data', Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 11, http://dx.doi.org/10.1002/wcms.1520
    Journal articles | 2021
    Syme AM; 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
    Journal articles | 2021
    Zapata Trujillo JC; Syme AM; 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 2020
    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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 2019
    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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 2018
    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
    Journal articles | 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
    Journal articles | 2017
    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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 2016
    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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 2015
    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
    Journal articles | 2014
    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
    Journal articles | 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
    Journal articles | 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
    Journal articles | 2012
    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
    Journal articles | 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
    Journal articles | 2011
    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
    Journal articles | 2009
    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
    Journal articles | 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
  • Working Papers | 2019
    Rivlin T; McKemmish LK; Spinlove KE; Tennyson J, 2019, 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
  • Preprints | 2023
    Trujillo JCZ; McKemmish LK, 2023, Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study, http://arxiv.org/abs/2302.04448v1
    Preprints | 2023
    Trujillo JCZ; McKemmish LK, 2023, VIBFREQ1295: A New Database for Vibrational Frequency Calculations, http://dx.doi.org/10.1021/acs.jpca.2c01438
    Conference Papers | 2022
    McKemmish L; Syme A-M, 2022, 'ASSESSING 27 MOLECULES FOR SENSITIVITY TO PROTON-TO-ELECTRON MASS VARIATION: STRENGTHS AND LIMITATIONS OF A HIGH-THROUGHPUT APPROACH', in Proceedings of the 2022 International Symposium on Molecular Spectroscopy, University of Illinois at Urbana-Champaign, presented at 2022 International Symposium on Molecular Spectroscopy, http://dx.doi.org/10.15278/isms.2022.rn08
    Conference Papers | 2021
    McKemmish L; Sousa-Silva C; Syme A-M, 2021, 'INVOLVING HIGH-SCHOOL STUDENTS IN COMPUTATIONAL CHEMISTRY MOLECULAR DATA GENERATION FOR EXOPLANET SPECTROSCOPY', in Proceedings of the 2021 International Symposium on Molecular Spectroscopy, University of Illinois at Urbana-Champaign, presented at 2021 International Symposium on Molecular Spectroscopy, http://dx.doi.org/10.15278/isms.2021.fa10
    Preprints | 2021
    McKemmish LK, 2021, Molecular diatomic spectroscopy data, http://dx.doi.org/10.48550/arxiv.2103.09995
    Conference Papers | 2021
    Syme A-M; McKemmish L, 2021, 'HYBRID LINE LIST AND SPECTROSCOPIC MODEL FOR CN', in Proceedings of the 2021 International Symposium on Molecular Spectroscopy, University of Illinois at Urbana-Champaign, presented at 2021 International Symposium on Molecular Spectroscopy, http://dx.doi.org/10.15278/isms.2021.rb11
    Preprints | 2021
    Syme A-M; McKemmish LK, 2021, Full Spectroscopic Model and Trihybrid Experimental-Perturbative-Variational Line List for CN, http://dx.doi.org/10.48550/arxiv.2105.13917
    Preprints | 2021
    Trujillo JCZ; McKemmish LK, 2021, Meta-analysis of Uniform Scaling Factors for Harmonic Frequency Calculations, http://dx.doi.org/10.1002/wcms.1584
    Preprints | 2021
    Trujilo JCZ; 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, http://dx.doi.org/10.48550/arxiv.2105.08897
    Conference Papers | 2021
    Zapata Trujillo J; McKemmish L; Sousa-Silva C; Rowell K; Syme A-M, 2021, 'COMPUTATIONAL INFRARED SPECTROSCOPY OF PHOSPHORUS-CONTAINING POTENTIAL BIOSIGNATURES', in Proceedings of the 2021 International Symposium on Molecular Spectroscopy, University of Illinois at Urbana-Champaign, presented at 2021 International Symposium on Molecular Spectroscopy, http://dx.doi.org/10.15278/isms.2021.we11
    Preprints | 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, http://dx.doi.org/10.48550/arxiv.2005.01237
    Preprints | 2020
    McKemmish LK; Syme A-M; Borsovszky J; Yurchenko SN; Tennyson J; Furtenbacher T; Csaszar AG, 2020, An update to the MARVEL dataset and ExoMol line list for 12C2, http://dx.doi.org/10.48550/arxiv.2009.04618
    Preprints | 2020
    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, http://dx.doi.org/10.48550/arxiv.2002.02795
    Preprints | 2020
    Pavlenko YV; Yurchenko SN; McKemmish LK; Tennyson J, 2020, Analysis of the TiO isotopologues in stellar optical spectra, http://dx.doi.org/10.48550/arxiv.2008.02092
    Preprints | 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, http://dx.doi.org/10.48550/arxiv.2006.04807
    Preprints | 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, http://dx.doi.org/10.48550/arxiv.2008.10799
    Preprints | 2020
    Syme A-M; McKemmish LK, 2020, Experimental energy levels of 12C14N through MARVEL analysis, http://dx.doi.org/10.48550/arxiv.2008.10809
    Preprints | 2020
    Syme A-M; Mousley A; Cunningham M; McKemmish LK, 2020, Diatomic rovibronic transitions as potential probes for proton-to-electron mass ratio across cosmological time, http://dx.doi.org/10.48550/arxiv.2001.06121
    Preprints | 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, http://dx.doi.org/10.48550/arxiv.2007.13022
    Preprints | 2020
    Zapata JC; McKemmish LK, 2020, On the Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory, http://dx.doi.org/10.48550/arxiv.2008.10929
    Preprints | 2019
    McKemmish LK; Masseron T; Hoeijmakers HJ; Perez-Mesa V; Grimm SL; Yurchenko SN; Tennyson J, 2019, ExoMol Molecular linelists -- XXXIII. The spectrum of Titanium Oxide, http://dx.doi.org/10.48550/arxiv.1905.04587
    Preprints | 2019
    McKemmish LK; Tennyson J, 2019, General Mathematical Formulation of Scattering Processes in Atom-Diatomic Collisions in the RmatReact Methodology, http://dx.doi.org/10.48550/arxiv.1902.02545
    Preprints | 2019
    Rivlin T; McKemmish LK; Spinlove KE; Tennyson J, 2019, Low temperature scattering with the R-matrix method: argon-argon scattering, http://dx.doi.org/10.48550/arxiv.1904.11964
    Preprints | 2019
    Rivlin T; McKemmish LK; Spinlove KE; Tennyson J, 2019, Low-temperature scattering with the R-matrix method: from nuclear scattering to atom-atom scattering and beyond, http://dx.doi.org/10.48550/arxiv.1911.00027
    Preprints | 2018
    McKemmish LK; Borsovszky J; Goodhew KL; Sheppard S; Bennett AFV; Martin ADJ; Singh A; Sturgeon CAJ; Furtenbacher T; Csaszar AG; Tennyson J, 2018, MARVEL Analysis of the Measured High-Resolution Rovibronic Spectra of 90Zr16O, http://dx.doi.org/10.48550/arxiv.1811.01511
    Preprints | 2018
    Mizus II; Polyansky OL; McKemmish LK; Tennyson J; Alijah A; Zobov NF, 2018, A global potential energy surface for H$_3^+$, http://dx.doi.org/10.48550/arxiv.1812.06035
    Preprints | 2018
    Rivlin T; McKemmish LK; Tennyson J, 2018, Low temperature scattering with the R-matrix method: the Morse potential, http://dx.doi.org/10.48550/arxiv.1810.03475
    Preprints | 2018
    Yurchenko SN; 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, http://dx.doi.org/10.48550/arxiv.1803.09724
    Preprints | 2017
    McKemmish LK; Masseron T; Sheppard S; Sandeman E; Schofield Z; Furtenbacher T; Csaszar AG; Tennyson J; Sousa-Silva C, 2017, MARVEL analysis of the measured high-resolution rovibronic spectra of $^{48}$Ti$^{16}$O, http://dx.doi.org/10.48550/arxiv.1703.03477
    Preprints | 2017
    Tsiaras A; Waldmann IP; Zingales T; Rocchetto M; Morello G; Damiano M; Karpouzas K; Tinetti G; McKemmish LK; Tennyson J; Yurchenko SN, 2017, A population study of gaseous exoplanets, http://dx.doi.org/10.48550/arxiv.1704.05413
    Preprints | 2016
    McKemmish LK; Yurchenko SN; Tennyson J, 2016, Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO), http://dx.doi.org/10.48550/arxiv.1609.05073
    Preprints | 2016
    McKemmish LK; Yurchenko SN; Tennyson J, 2016, ExoMol line lists XVIII. The high temperature spectrum of VO, http://dx.doi.org/10.48550/arxiv.1609.06120
    Conference Papers | 2016
    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
    Preprints | 2016
    Tennyson J; Lodi L; McKemmish LK; Yurchenko SN, 2016, The {\it ab initio} calculation of spectra of open shell diatomic molecules, http://dx.doi.org/10.48550/arxiv.1605.02301
    Preprints | 2016
    Tennyson J; McKemmish LK; Rivlin T, 2016, Low-temperature chemistry using the R-matrix method, http://dx.doi.org/10.48550/arxiv.1609.06059
    Preprints | 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; Sousa-Silva C; Underwood DS; Yachmenev A; Zak E, 2016, The ExoMol database: molecular line lists for exoplanet and other hot atmospheres, http://dx.doi.org/10.48550/arxiv.1603.05890
    Conference Papers | 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, LA, New Orleans, presented at 245th National Meeting of the American-Chemical-Society (ACS), LA, New Orleans, 07 April 2013 - 11 April 2013, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000323851304154&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
    Conference Papers | 2013
    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, LA, New Orleans, presented at 245th National Spring Meeting of the American-Chemical-Society (ACS), LA, New Orleans, 07 April 2013 - 11 April 2013, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000324303603763&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
    Conference Papers | 2012
    Gill PMW; McKemmish LK, 2012, 'Gaussian expansions of orbitals', in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC, PA, Philadelphia, presented at 244th National Fall Meeting of the American-Chemical-Society (ACS), PA, Philadelphia, 19 August 2012 - 23 August 2012, https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000324621803418&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=891bb5ab6ba270e68a29b250adbe88d1
    Conference Papers | 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
    Conference Papers | 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
    Conference Papers | 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
    Conference Papers | 2011
    McKemmish LK; McKenzie RH; Hush NS; Reimers JR, 2011, 'Electron-vibration quantum entanglement in chemical bonding', in Optics InfoBase Conference Papers, pp. 737 - 739
    Preprints | 2011
    McKemmish LK; McKenzie RH; Hush NS; Reimers JR, 2011, Quantum entanglement between electronic and vibrational degrees of freedom in molecules, http://dx.doi.org/10.48550/arxiv.1107.1105

Life on Venus? Traces of phosphine may be a sign of biological activity, Conversation Article 15 Sep 2020

 

My Research Supervision

PhD students

  • Juan Camilo Zapata, UNSW, 2020-. Project: Approximate infrared spectra of >16,000 biomolecules.

  • Anna-Maree Syme, UNSW, 2018-. Project: Determining the best transitions to measure proton-to-electron mass variation astrophysically.

    • Finalist Presenter at 2018 Quantum and Computational Chemistry Summer School

    • Poster Prize at 2019 Asian-Pacific Conference of Theoretical and Computational Chemists

My Teaching

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.