Dr Laura McKemmish

Senior Lecturer

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 .��

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,

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,

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 | 2024

Bowesman CA; Qu Q; McKemmish LK; Yurchenko SN; Tennyson J, 2024, 'ExoMol line lists - LV: hyperfine-resolved molecular line list for vanadium monoxide (⁵¹V¹⁶O)', Monthly Notices of the Royal Astronomical Society, 529, pp. 1321 - 1332,

Journal articles | 2024

McKemmish LK; Bowesman CA; Kefala K; Perri AN; Syme A-M; Yurchenko SN; Tennyson J, 2024, 'A hybrid approach to generating diatomic line lists for high resolution studies of exoplanets and other hot astronomical objects: Updates to ExoMol MgO, TiO and VO line lists', RAS Techniques and Instruments,

Journal articles | 2024

Perri AN; McKemmish LK, 2024, 'Full spectroscopic model and trihybrid experimental-perturbative-variational line list for NH', Monthly Notices of the Royal Astronomical Society, 531, pp. 3023 - 3033,

Journal articles | 2024

Pitman SJ; Evans AK; Ireland RT; Lempriere F; McKemmish LK, 2024, 'Reply to Comment on “Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why Unpolarized Basis Sets and the Polarized 6-311G Family Should Be Avoided”', Journal of Physical Chemistry A,

Journal articles | 2024

Tennyson J; Yurchenko SN; Zhang J; Bowesman CA; Brady RP; Buldyreva J; Chubb KL; Gamache RR; Gorman MN; Guest ER; Hill C; Kefala K; Lynas-Gray AE; Mellor TM; McKemmish LK; Mitev GB; Mizus II; Owens A; Peng Z; Perri AN; Pezzella M; Polyansky OL; Qu Q; Semenov M; Smola O; Solokov A; Somogyi W; Upadhyay A; Wright SOM; Zobov NF, 2024, 'The 2024 release of the ExoMol database: Molecular line lists for exoplanet and other hot atmospheres', Journal of Quantitative Spectroscopy and Radiative Transfer, 326,

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,

Journal articles | 2023

Ireland RT; McKemmish LK, 2023, 'On the specialization of Gaussian basis sets for core-dependent properties', Journal of Chemical Physics, 159,

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,

Journal articles | 2023

Pitman SJ; Evans AK; Ireland RT; Lempriere F; McKemmish LK, 2023, 'Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why Unpolarized Basis Sets and the Polarized 6-311G Family Should Be Avoided', Journal of Physical Chemistry A, 127, pp. 10295 - 10306,

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,

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,

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,

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,

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,

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,

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, 75, pp. 126 - 134,

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', ,

Journal articles | 2021

McKemmish LK, 2021, 'Molecular diatomic spectroscopy data', Wiley Interdisciplinary Reviews: Computational Molecular Science, 11,

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,

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,

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,

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,

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,

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,

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,

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,

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,

Journal articles | 2020

Syme AM; Mousley A; Cunningham M; McKemmish LK; Syme A-M, 2020, 'Diatomic Rovibronic Transitions as Potential Probes for Proton-to-Electron Mass Ratio across Cosmological Time', Australian Journal of Chemistry, 73, pp. 743 - 756,

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,

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,

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,

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,

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,

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,

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,

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,

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,

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,

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,

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,

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,

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,

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,

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,

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,

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,

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,

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,

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, pp. 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,

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,

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,

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,

Journal articles | 2015

McKemmish LK, 2015, 'Efficient calculation of integrals in mixed ramp-Gaussian basis sets', Journal of Chemical Physics, 142,

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,

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,

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,

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,

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,

Journal articles | 2012

McKemmish LK; Gill PMW, 2012, 'Gaussian expansions of orbitals', Journal of Chemical Theory and Computation, 8, pp. 4891 - 4898,

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,

Journal articles | 2011

Hollett JW; McKemmish LK; Gill PMW, 2011, 'The nature of electron correlation in a dissociating bond', Journal of Chemical Physics, 134,

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,

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,

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,
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, ,
Preprints | 2024

McKemmish LK; Bowesman CA; Kefala K; Perri AN; Syme A-M; Yurchenko SN; Tennyson J, 2024, A hybrid approach to generating diatomic line lists for high resolution studies of exoplanets and other hot astronomical objects: Updates to ExoMol MgO, TiO and VO line lists,

Preprints | 2024

Pitman SJ; Evans AK; Ireland RT; Lempriere F; McKemmish LK, 2024, Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why unpolarised basis sets and the polarised 6-311G family should be avoided,

Preprints | 2023

Perri AN; Taher F; McKemmish LK, 2023, Full Spectroscopic Model and Trihybrid Experimental-Perturbative-Variational Line List for ZrO, ,

Preprints | 2023

Perri AN; Taher F; McKemmish LK, 2023, Full Spectroscopic Model and Trihybrid Experimental-Perturbative-Variational Line List for ZrO, ,

Preprints | 2023

Trujillo JCZ; McKemmish LK, 2023, Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study, ,

Preprints | 2023

Trujillo JCZ; McKemmish LK, 2023, VIBFREQ1295: A New Database for Vibrational Frequency Calculations,

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, ,

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,

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,

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,

Preprints | 2021

McKemmish LK, 2021, Molecular diatomic spectroscopy data, ,

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,

Preprints | 2021

Trujillo JCZ; McKemmish LK, 2021, Meta-analysis of Uniform Scaling Factors for Harmonic Frequency Calculations, ,

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, ,

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,

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, ,

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, ,

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, ,

Preprints | 2020

Pavlenko YV; Yurchenko SN; McKemmish LK; Tennyson J, 2020, Analysis of the TiO isotopologues in stellar optical spectra, ,

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, ,

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, ,

Preprints | 2020

Syme A-M; McKemmish LK, 2020, Experimental energy levels of 12C14N through MARVEL analysis, ,

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, ,

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, ,

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, ,

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, ,

Preprints | 2019

McKemmish LK; Tennyson J, 2019, General Mathematical Formulation of Scattering Processes in Atom-Diatomic Collisions in the RmatReact Methodology, ,

Preprints | 2019

Rivlin T; McKemmish LK; Spinlove KE; Tennyson J, 2019, Low temperature scattering with the R-matrix method: argon-argon scattering, ,

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, ,

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, ,

Preprints | 2018

Mizus II; Polyansky OL; McKemmish LK; Tennyson J; Alijah A; Zobov NF, 2018, A global potential energy surface for H$_3^+$, ,

Preprints | 2018

Rivlin T; McKemmish LK; Tennyson J, 2018, Low temperature scattering with the R-matrix method: the Morse potential, ,

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, ,

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, ,

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, ,

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), ,

Preprints | 2016

McKemmish LK; Yurchenko SN; Tennyson J, 2016, ExoMol line lists XVIII. The high temperature spectrum of VO, ,

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,

Preprints | 2016

Tennyson J; Lodi L; McKemmish LK; Yurchenko SN, 2016, The {\it ab initio} calculation of spectra of open shell diatomic molecules, ,

Preprints | 2016

Tennyson J; McKemmish LK; Rivlin T, 2016, Low-temperature chemistry using the R-matrix method, ,

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, ,

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,

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,

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,

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,

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,

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, ,

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My Research Supervision

PhD students

Juan Camilo Zapata, լ�и��, 2020-. Project: Approximate infrared spectra of >16,000 biomolecules.
Anna-Maree Syme, լ�и��, 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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