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 | 2023

Reimers JR; McKemmish LK, 2023, 'Conceptual Understanding of Mixed-Valence Compounds and Its Extension to General Stereoisomerism', in Mixed-Valence Systems: Fundamentals, Synthesis, Electron Transfer, and Applications, Wiley, pp. 45 - 91, http://dx.doi.org/10.1002/9783527835287.ch2

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

Cox CS; Slavich E; Macreadie LK; McKemmish LK; Lessio M, 2023, 'Understanding the Role of Synthetic Parameters in the Defect Engineering of UiO-66: A Review and Meta-analysis', Chemistry of Materials, 35, pp. 3057 - 3072, http://dx.doi.org/10.1021/acs.chemmater.3c00215

Journal articles | 2023

Ireland RT; McKemmish LK, 2023, 'On the specialization of Gaussian basis sets for core-dependent properties', Journal of Chemical Physics, 159, http://dx.doi.org/10.1063/5.0159119

Journal articles | 2023

Perri AN; Taher F; McKemmish LK, 2023, 'Full spectroscopic model and trihybrid experimental-perturbative-variational line list for ZrO', Monthly Notices of the Royal Astronomical Society, 524, pp. 4631 - 4641, http://dx.doi.org/10.1093/mnras/stad2103

Journal articles | 2023

Zapata Trujillo JC; McKemmish LK, 2023, 'Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study', Journal of Physical Chemistry A, 127, pp. 1715 - 1735, http://dx.doi.org/10.1021/acs.jpca.2c06908

Journal articles | 2023

Zapata Trujillo JC; Pettyjohn MM; Mckemmish LK, 2023, 'High-throughput quantum chemistry: empowering the search for molecular candidates behind unknown spectral signatures in exoplanetary atmospheres', Monthly Notices of the Royal Astronomical Society, 524, pp. 361 - 376, http://dx.doi.org/10.1093/mnras/stad1717

Journal articles | 2022

Liu X; McKemmish L; Pérez-Ríos J, 2022, 'The performance of CCSD(T) for the calculation of dipole moments in diatomics', Physical Chemistry Chemical Physics, 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, 12, http://dx.doi.org/10.1002/wcms.1584

Journal articles | 2022

Zapata Trujillo JC; McKemmish LK, 2022, 'VIBFREQ1295: A New Database for Vibrational Frequency Calculations', Journal of Physical Chemistry A, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 327, pp. 73 - 94, http://dx.doi.org/10.1016/j.jms.2016.05.002

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, 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, 17, pp. 24666 - 24682, http://dx.doi.org/10.1039/c5cp02239h

Journal articles | 2015

McKemmish LK, 2015, 'Efficient calculation of integrals in mixed ramp-Gaussian basis sets', Journal of Chemical Physics, 142, http://dx.doi.org/10.1063/1.4916314

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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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

Perri AN; Taher F; McKemmish LK, 2023, Full Spectroscopic Model and Trihybrid Experimental-Perturbative-Variational Line List for ZrO, , http://dx.doi.org/10.48550/arxiv.2105.13917

Preprints | 2023

Perri AN; Taher F; McKemmish LK, 2023, Full Spectroscopic Model and Trihybrid Experimental-Perturbative-Variational Line List for ZrO, , http://dx.doi.org/10.48550/arxiv.2308.03922

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

Preprints | 2023

Trujillo JCZ; Pettyjohn MM; McKemmish LK, 2023, High-throughput Quantum Chemistry: Empowering the Search for Molecular Candidates behind Unknown Spectral Signatures in Exoplanetary Atmospheres, , http://dx.doi.org/10.48550/arxiv.2306.11988

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 | 2022

Zapata Trujillo J; McKemmish L, 2022, 'MODEL CHEMISTRY RECOMMENDATIONS FOR HARMONIC FREQUENCY CALCULATIONS: A BENCHMARK STUDY', in Proceedings of the 2022 International Symposium on Molecular Spectroscopy, University of Illinois at Urbana-Champaign, pp. 1 - 1, presented at 2022 International Symposium on Molecular Spectroscopy, http://dx.doi.org/10.15278/isms.2022.ri04

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

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.

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

PhD students