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2024

68) Reply to Comment on Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why unpolarised basis sets and the polarised 6-311G family should be avoided

Samuel J. Pitman, Alicia K. Evans, Robbie T. Ireland, Felix Lempriere, Laura K. McKemmish*; Journal of Physical Chemistry A 2024 (accepted).

67) 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

Laura K McKemmish*, Charles A. Boweman, Kyriaki Kefala, Armando N. Perri, Anna-Maree Syme, Sergei N. Yurchenko, Jonathan Tennyson*. RAS Techniques and Instruments, 2024 (accepted)

66) Quartz Clouds in the Dayside Atmosphere of the Quintessential Hot Jupiter HD 189733 b

Julie Inglis, Natasha E. Batalha, Nikole K Lewis, Tiffany Kataria, Heather A. Knutson, Brian M. Kilpatrick, Anna Gagnebin, Sagnick Mukherjee, Maria M. Pettyjohn, Ian J. M. Crossfield, Trevor O. Foote, David Grant, Gregory W. Henry, Maura Lally, Laura K. Mckemmish, David K. Sing, Hannah R. Wakeford, Juan C. Zapata Trujillo, Robert T, Zellem. Astrophysical Journal Letters (accepted)

65) The 2024 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres [open-access]

Jonathan Tennyson, Sergei N. Yurchenko, Jingxin Zhang, Charles A. Bowesman, Ryan P. Brady, Jeanna Buldyreva, Katy L. Chubb, Robert R. Gamache, Maire N. Gorman, Elizabeth R. Guest, Christian Hill, Kyriaki Kefala, A. E. Lynas-Gray, Thomas M. Mellor, Laura K. McKemmish, Georgi B. Mitev, Irina I. Mizus, Alec Owens, Zhijian Peng, Armando N. Perri, Marco Pezzella, Oleg L. Polyansky, Qianwei Qu, Mikhail Semenov, Oleksiy Smola, Andrei Solokov, Wilfrid Somogyi, Apoorva Upadhyay, Samuel O.M. Wright, Nikolai F. Zobov. Journal of Quantitative Spectroscopy and Radiative Transfer, 2024, 326, 109083.

64) Full spectroscopic model and trihybrid experimental-perturbative-variational line list for NH [open-access]

Armando N Perri, Laura K. McKemmish*; Monthly Notices of the Royal Astronomical Society, 531, 3023-3033.

63) ExoMol line lists – LV: hyperfine-resolved molecular line list for vanadium monoxide (51V16O) [open-access]

Charles A. Bowesman, Qianwei Qu , Laura K. McKemmish, Sergei N. Yurchenko and Jonathan Tennyson; Monthly Notices of the Royal Astronomical Society, 2024, 529, 1321-1332.

2023

62) Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why unpolarised basis sets and the polarised 6-311G family should be avoided.

Samuel J. Pitman, Alicia K. Evans, Robbie T. Ireland, Felix Lempriere, Laura K. McKemmish*; Journal of Physical Chemistry A (invited), 2023, 127, 10295-10306.

61) On the Specialisation of Gaussian Basis Sets for Core-Dependent Properties

Robbie T Ireland, Laura K. McKemmish*; Journal of Chemical Physics (invited), 2023, 159, 064102.

60) Full Spectroscopic Model and Trihybrid Experimental-Perturbative-Variational Line List for ZrO (arxiv)

Armando N Perri, Fadia Taher, Laura K. McKemmish*; Monthly Notices of the Royal Astronomical Society, 2023, 524.3, 4631-4641.

59) High-throughput Quantum Chemistry: Empowering the Search for Molecular Candidates behind Unknown Spectral Signatures in Exoplanetary Atmospheres (arxiv)

Juan C Zapata Trujillo, Maria M Pettyjohn, Laura K. McKemmish*; Monthly Notices of the Royal Astronomical Society, 2023, 524.1, 361-376.

58) Understanding the Role of Synthetic Parameters in the Defect Engineering of UiO-66: A Review and Meta-Analysis

Cox, Claudia; Slavich, Eve; Macreadie, Lauren; McKemmish, Laura*; Lessio, Martina*, Chemistry of Materials, 2023, 35, 8, 3057-3072.

57) Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark Study (arxiv)

Juan Zapata Trujillo, Laura K. McKemmish*. J. Physical Chemistry A, 2023, 127, 7, 1715–1735.

56) The performance of CCSD(T) for the calculation of dipole moments in diatomics

Xiangyue Liu, Laura K McKemmish, Jesús J. Pérez-Ríos. Physical Chemistry Chemical Physics

55) Conceptual Understanding of Mixed‐Valence Compounds and Its Extension to General Stereoisomerism.

Reimers, Jeffrey R.*, and Laura K. McKemmish. Mixed‐Valence Systems: Fundamentals, Synthesis, Electron Transfer, and Applications (2023): 45-91.

2022

54) VIBFREQ1295: A New Database for Vibrational Frequency Calculations (arxiv)

Juan Zapata Trujillo, Laura K. McKemmish*. J. Physical Chemistry A, 126, 4100-4122 (invited to virtual special issue “10 Years of the ACS PHYS Astrochemistry Subdivision”.).

53) Unified Understanding of Structure, Reactivity and Spectroscopy within General Valence Bond Scenarios obtained by transferring techniques developed within Electron-Transfer Theory

Jeffrey Reimers, Laura K. McKemmish. Comprehensive Computational Chemistry (book), edited by S. Shaik and P. C. Hiberty, Elsevier.

2021

52) Photodissociation of dicarbon: How nature breaks an unusual multiple bond

Jasmin Borsovszky, Klaas Nauta, Jun Jiang, Christopher S. Hansen, Laura K. McKemmish, Robert W. Field, John F. Stanton, Scott H. Kable, and Timothy W. Schmidt. Proceedings of the National Academy of Sciences 118, no. 52 (2021).

(Showing off collab my students did independently)

ExoMol line lists–XLIV. Infrared and ultraviolet line list for silicon monoxide (open-access)

Yurchenko, Sergei N., Jonathan Tennyson, Anna-Maree Syme,..., Juan Zapata Trujillo. Monthly Notices of the Royal Astronomical Society, 510(1), 903-919.

51) Meta-analysis of Uniform Scaling Factors for Harmonic Frequency Calculations. (arxiv pre-review version)

Juan Zapata Trujillo, Laura K. McKemmish*. WIRES Computational Molecular Science, e1584.

Compiled vibrational frequency scaling factors data.

50) Introducing Pseudoramps and Mixed Ramp-Gaussian Jensen Basis Sets (open-access).

Claudia Cox, Laura K. McKemmish*. Australian Journal of Chemistry (invited to Rising Stars of Chemistry special issue), 75(2) 126-134

49) Full Spectroscopic Model and Trihybrid Experimental-Perturbative Variational Line list for CN. (arxiv)

Anna-Maree Syme, Laura K. McKemmish*. Monthly Notices of the Royal Astronomical Society, 505(3), 4383-4395.

48) Computed gas-phase infrared spectroscopy of 958 phosphorus-containing molecules (open-access).

Juan Camilo Zapata, Anna-Maree Syme, Keiran Rowell, Brendan P.Burns, Ebubekir S. Clark, Maire N. Gorman, Lorrie S. D. Jacob, Panayioti Kapodistrias, Felix Lempriere, Chris Medcraft, Jensen O’Sullivan, Evan Robertson, Georgia Soares, Luke Steller, Bronwyn L. Teece, Chenoa D.Tremblay, Clara Sousa-Silva, and Laura K. McKemmish*. Frontiers in Astronomy and Space Sciences, 8, 43.

· 47) Molecular diatomic spectroscopy data (arxiv)

LK McKemmish*, Wiley Interdisciplinary Reviews Computational Molecular Science, e1520.

2020

46) Experimental energy levels of 12C14N through Marvel analysis (arxiv)

A Syme, LK McKemmish*, Monthly Notices of the Royal Astronomical Society , 449(1), 25-39.

45) On the Computation of Dipole Moments: A Recommendation on the Choice of the Basis Set and the Level of Theory (arxiv)

JC Zapata, LK McKemmish*, Journal of Physical Chemistry A, 124(37), 7538–7548.

Computational insight into diatomic molecules as probes to measure the variation of the proton-to-electron mass ratio (arxiv)

(Non-peer-reviewed) A Syme, LK McKemmish*, Research Notes of the AAS, 4(8), 139.

44) The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres (arxiv)

Jonathan Tennyson, Sergei N. Yurchenko, Ahmed F. Al-Refaie, Victoria H. J. Clark, Katy L. Chubb, Eamon K. Conway, Akhil Dewan, Maire N. Gorman, Christian Hill, A. E. Lynas-Gray, Thomas Mellor, Laura K. McKemmish, Alec Owens, Oleg L. Polyansky, Mikhail Semenov, Wilfrid Somogyi, Giovanna Tinetti, Apoorva Upadhyay, Ingo Waldmann, Yixin Wang, Samuel Wright, Olga P. Yurchenko, Journal of Quantitative Spectroscoy and Radiative Transfer, 255, 107228.

43) Analysis of the TiO isotopologues in stellar optical spectra (arxiv)

Ya. V. Pavlenko, Sergei N. Yurchenko, Laura K. McKemmish, and Jonathan Tennyson, Astronomy and Astrophysics, 649, A77

42) An update to the MARVEL dataset and ExoMol line list for 12C2 (arxiv)

LK McKemmish*, A Syme, J Borsovszky, SN Yurchenko, J Tennyson, T Furtenbacher, A Csaszar, Monthly Notices of the Royal Astronomical Society, 497(1), 1081-1097.

41) Assessing Thermal Inversions Due to TiO in Hot Jupiters (arxiv)

Anjali A. A. Piette, Nikku Madhusudhan, Laura K. McKemmish, Siddharth Gandhi, Thomas Masseron, Luis Welbanks, Monthly Notices of Royal Astronomical Society, 496(3), 3870-3886.

40) Non-detection of TiO and VO in the atmosphere of WASP-121b using high-resolution spectroscopy (arxiv)

Stephanie R. Merritt, Neale P. Gibson, Stevanus K. Nugroho, Ernst J. W. de Mooij, Matthew J. Hooton, Shannon M. Matthews, Laura K. McKemmish, Thomas Mikal-Evans, Nikolay Nikolov, David K. Sing, Jessica J. Spake, Chris A. Watson, Astronomy and Astrophysics, 636, A117.

39) Mixed ramp-Gaussian basis sets for core-dependent properties: STO-RG and STO-R2G for Li-Ne. (arxiv link)

CS Cox, JC Zapata, LK McKemmish*, Australian Journal of Chemistry (invited to Special Issue for Women in Chemistry II), 73(10), 911-922.

38) Diatomic rovibronic transitions as potential probes for proton-to-electron mass ratio across cosmological time. (arxiv link)

A Syme, A Mousley, M Cunningham, LK McKemmish*, Australian Journal of Chemistry (invited to Special Issue for PhysChem conference 2019), 73(8) 743-756.

2019

37) ExoMol Line List XXXIII: TiO (arxiv link)

LK McKemmish*, T Masseron, HJ Hoeijmaker, V Perez-Mesa, SL Grimm, SY Yurchenko, J Tennyson, Monthly Notices of the Royal Astronomical Society, 488, 2836-2854.

36) General Mathematical Formulation of Scattering Processes in Atom-Diatomic Collisions in the RmatReact Methodology (arxiv link)

LK McKemmish*, J Tennyson, Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 337, https://doi.org/10.1098/rsta.2018.0409

35) Low temperature scattering with the R-matrix method: argon-argon scattering (arxiv link)

T Rivlin, LK McKemmish, KE Spinlove, J Tennyson, Molecular Physics, 117(21), 3158-3170.

34) A global potential energy surface for H3+

II Mizus, OL Polyansky, LK McKemmish, J Tennyson, A Alijah, NF Zobov, Molecular Physics, 117, 1663

33) Low temperature scattering with the R-matrix method: the Morse potential (arxiv link)

T Rivlin, LK McKemmish, J Tennyson, in Quantum Collisions and Confinement of Atomic and Molecular Species, and Photons. Springer Proceedings in Physics, vol 230, https://doi.org/10.1007/978-981-13-9969-5_25

32) Can Popular DFT Approximations and Truncated Coupled Cluster Theory Describe the Potential Energy Surface of the Beryllium Dimer?

A Karton, LK McKemmish, Australian Journal of Chemistry, 71, 804-810.

2018

31) Marvel analysis of the measured high-resolution rovibronic spectra of 90Zr16O

LK McKemmish*, J Borsovszky, KL Goohew, S Sheppard, AFV Bennett, ADJ Martin, A Singh, CAJ Sturgeon, T Furtenbacher, AG Csaszar, J Tennyson, Astrophysical Journal, 867, 33

30) ExoMol molecular line lists - XXVI: spectra of SH and NS (open access)

SN Yurchenko, W Bond, MN Gorman, L Lodi, LK McKemmish, W Nunn, R Shah, J Tennyson, Monthly Notices of the Royal Astronomical Society, 478(1), 270

29) Phys FilmMakers: Connecting Physics students and researchers through the production of YouTube videos (free PDF download)

LK McKemmish*, RL Coates, FS Botelho, A Kuhai, KVC Marshall, LZJ Turlej, Chapter within Shaping Higher Education with Students; Ways to Connect Research and Teaching, edited by VCH Tong, A Standen and M Sortiriou

28) A population study of hot Jupiter atmospheres (open access)

Tsiaras, Waldmann, Zingales, Rocchetto, Morello, Damiano, Karpouzas, Tinetti, McKemmish, Tennyson, Yurchenko, The Astronomical Journal, 155(4)

27) Phys FilmMakers: Teaching Science Students How to Make YouTube-style Videos.

Coates, Kuhai, Turlej, Rivlin, McKemmish*, European Journal of Physics, 39

2017

26) Bringing pupils into the ORBYTS of research

Laura K McKemmish*, Katy L Chubb, Tom Rivlin, Jack S Baker, Maire N Gorman, Anita Heward, William Dunn, Marcell Tessenyi and the whole Twinkle team, Astronomy & Geophysics, 58(5), 5

25) Original Research By Young Twinkle Students (ORBYTS): When can students start performing research (open access)

Sousa-Silva, McKemmish, Baker, Barton, Chubb, Gorman, Rivlin, Tennyson, Physics Education, 53(1)

24) Diabatic models with transferrable parameters for generalized chemical reactions

Reimers, McKemmish, McKenzie, Hush, IOP Conf. Series: Journal of Physics: Conf. Series 883, 012014

23) Training more Socially-Conscious Physicists using Discussion Groups based around YouTube videos

McKemmish*, Coates, Botelho, Robertson, Leong, Journal of Educational Innovation, Partnership and Change, 3(2)

22) MARVEL analysis of the measured high-resolution rovibronic spectra of 48Ti16O

LK McKemmish*, Masseron, Sheppard, Sandeman, Schofield, Furtenbacher, Czaszar, Tennyson, Sousa-Silva., Astrop. J. Supp. , 228(2)

2016

21) Non-adiabatic reactions: general discussion

Althorpe, Ananth, Angulo, Astumian, Beniwal, Blumberger, Bolhuis, Ensing, Glowacki, Habershon, Hammes-Schiffer, Hele, Makri, Manolopoulos, McKemmish, Miller, Miller, Mulholland, Nekipelova, Pollak, Richardson, Richter, Chowdhury, Shalashilin and Szabla, Faraday Discussion, 2016, 195, 311-344

20) Fundamentals: general discussion

Althorpe, Beniwal, Bolhuis, Brandao, Clary, Ellis, Fang, Glowacki, Hele, Jonsson, Kastner, Makri, Manolopoulos, McKemmish, Menzl, Miller, Miller, Pollak, Rampino, Richardson, Richter, Chowdhury, Shalashilin, Tennyson and Welsch, Faraday Discussion, 2016, 195, 139-169

19) Ab-initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO).

LK McKemmish*, S Yurchenko, J Tennyson, Mol. Phys., 114, 3232

18) ExoMol line lists XVIII. The high temperature spectrum of VO.

LK McKemmish*, S Yurchenko, J Tennyson, MNRAS, 463, 771

17) Low-temperature chemistry using the R-matrix method.

J Tennyson, LK McKemmish, T Rivlin, Faraday Discussions, 195, 31-48 DOI: 10.1039/C6FD00110F

16) The ab initio calculation of spectra of open shell diatomic molecules

J Tennyson, L Lodi, LK McKemmish, S Yurchenko, Journal of Physics B (invited review), 49, 102001

15) The ExoMol database: molecular line lists for exoplanet and other hot atmospheres

J Tennyson, SN Yurchenko, AF Al-Refaie, EJ Barton, KL Chubb, PA Coles, RS Diamantopoulou, MN Gorman, C Hill, AZ Lam, L Lodi, LK McKemmish, Y Na, A Owens, OL Polyansky, C Sousa-Silva, DS Underwood, A Yachmenev, E Zak, Journal of Molecular Spectroscopy, 327, 73-94

2015

14) Accurate Electron Densities at Nuclei Using Small Ramp-Gaussian Basis Sets

LK McKemmish*, ATB Gilbert, Journal of Chemical Theory and Computation, 142 (13), 134104

13) Efficient calculation of integrals in mixed ramp-Gaussian basis sets

LK McKemmish*, Journal of Chemical Physics, 142 (13), 134104

12) Electron–vibration entanglement in the Born–Oppenheimer description of chemical reactions and spectroscopy

LK McKemmish, RH McKenzie, NS Hush, JR Reimers, Physical Chemistry Chemical Physics, 17 (38), 24666-24682

11) Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born–Oppenheimer breakdown corrections

JR Reimers, LK McKemmish, RH McKenzie, NS Hush, Physical Chemistry Chemical Physics, 17 (38), 24641-24665

10) Bond angle variations in XH 3 [X= N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model

JR Reimers, LK McKemmish, RH McKenzie, NS Hush, Physical Chemistry Chemical Physics, 17 (38), 24618-24640

9) A unified diabatic description for electron transfer reactions, isomerization reactions, proton transfer reactions, and aromaticity

JR Reimers, LK McKemmish, RH McKenzie, NS Hush, Physical Chemistry Chemical Physics, 17 (38), 24598-24617

2014

8) Mixed Ramp–Gaussian Basis Sets

LK McKemmish, ATB Gilbert, PMW Gill, Journal of Chemical Theory and Computation, 10, 4369-4376

7) 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.

JR Reimers, LK McKemmish, RH McKenzie, AE Mark, NS Hush, Physics of life reviews 11 (1), 101

2012

6) Gaussian expansions of orbitals

LK McKemmish, PMW Gill, Journal of Chemical Theory and Computation 8 (12), 4891-4898

5) Frequency-based Quantum Computers from a Chemist's Perspective

LK McKemmish, DJ Kedziora, GR White, NS Hush, JR Reimers, Australian Journal of Chemistry 65 (5), 512-519

2011

4) Quantum entanglement between electronic and vibrational degrees of freedom in molecules

LK McKemmish, RH McKenzie, NS Hush, JR Reimers, The Journal of chemical physics 135 (24), 244110

3) The nature of electron correlation in a dissociating bond

JW Hollett, LK McKemmish, PMW Gill, The Journal of chemical physics 134 (22), 224103

2009

2) Penrose-Hameroff orchestrated objective-reduction proposal for human consciousness is not biologically feasible

LK McKemmish, JR Reimers, RH McKenzie, AE Mark, NS Hush, Physical Review E 80 (2), 021912

1) Weak, strong, and coherent regimes of Fröhlich condensation and their applications to terahertz medicine and quantum consciousness

JR Reimers, LK McKemmish, RH McKenzie, AE Mark, NS Hush, Proceedings of the National Academy of Sciences 106 (11), 4219-4224

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