Molecular Physics – Computer Science – Arts & Humanities
95. D.R. Glowacki, “VR models of death and psychedelics: An aesthetic paradigm for design beyond day-to-day phenomenology”, Frontiers in Virtual Reality 4 (2024) doi: 10.3389/frvir.2023.1286950
94. H.M. Deeks, K. Zinovjev, J. Barnoud, A.J. Mulholland, M.W. van der Kamp, D.R. Glowacki, “Free energy along drug-protein binding pathways interactively sampled in virtual reality”, arXiv:2311.17925, Scientific Reports v13, 16665 (2023), doi: 10.1038/s41598-023-43523-x
93. J. Crossley-Lewis, J. Dunn, C. Buda, G.J. Sunley, A.M. Elena, I.T. Todorov, C.W. Yong, D.R. Glowacki, A.J. Mulholland, N.L. Allan “Interactive molecular dynamics in virtual reality for modelling materials and catalysts“, J Molecular Graphics & Modelling, doi: 10.1016/j.jmgm.2023.108606 (2023)
92. D. R. Glowacki, R. Roebuck Williams, O. M. Maynard, J. E. Pike, R. Freire, M. D. Wonnacott, M. Chatziapostolou, “Group VR experiences can produce ego attenuation and connectedness comparable to psychedelics,” Nature Scientific Reports, vol 12, Article number: 8995 (2022), doi: 10.1038/s41598-022-12637-z
91. Exploring human-guided strategies for reaction network exploration: Interactive molecular dynamics in virtual reality as a tool for citizen scientists”, J. Chemical Physics, 155, 154106 (2021); doi: 10.1063/5.0062517
90. A. D. Jamieson-Binnie & D. R. Glowacki, “Visual Continuity of Protein Secondary Structure Rendering: Application to SARS-CoV-2 Mpro in Virtual Reality”, Frontiers in Computer Science, 2021, doi: 10.3389/fcomp.2021.642172
89. Discovery of SARS-CoV-2 Mpro peptide inhibitors from modelling substrate and ligand binding”, Chemical Science, 2021, doi: 10.1039/D1SC03628A
88. R. J. Shannon, E. Martínez-Núñez, D. V. Shalashilin, D. R. Glowacki, “ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations,” J. Chemical Theory & Computation, 2021, doi: 10.1021/acs.jctc.1c00335
87. E. Martínez-Núñez, G. L. Barnes, D. R. Glowacki, S. Kopec, D. Peláez, A. Rodríguez, R. Rodríguez-Fernández, R. J. Shannon, J. J. P. Stewart, P. G. Tahoces, S. A. Vazquez, “AutoMeKin2021: An open-source program for automated reaction discovery”, J. Computational Chemistry, 2021, doi: 10.1002/jcc.26734
86. D. Shchepanovska, R. J. Shannon, B. F. E. Curchod, D. R. Glowacki, Nonadiabatic kinetics in the intermediate coupling regime: comparing molecular dynamics to an energy grained master equation, 2021, arXiv: 2101.10796, J. Phys. Chem. A 2021, 125, 16, 3473
85. , Towards molecular musical instruments: interactive sonifications of 17-alanine, graphene and carbon nanotubes,” AM ’20: Proceedings of the 15th International Conference on Audio Mostly, 2020, doi: 10.1145/3411109.3411143
84. S. Amabilino, L. A. Bratholm, S. J. Bennie, M. B. O’Connor, D. R. Glowacki, “Training atomic neural networks using fragment-based data generated in virtual reality”, arXiv: 2007.02824, J Chem. Phys., 153, 154105 (2020), DOI: 10.1063/5.0015950
83. H. M. Deeks, R. K. Walters, J. Barnoud, D. R. Glowacki, A. J. Mulholland, “Interactive molecular dynamics in virtual reality (iMD-VR) is an effective tool for flexible substrate and inhibitor docking to the SARS-CoV-2 main protease” chemrxiv doi.org/10.26434, J Chem Info Mod, DOI: 10.1021/acs.jcim.0c01030
82. L. A. Bratholm, W. Gerrard, B. Anderson, S. Bai, S. Choi, L. Dang, P. Hanchar, A. Howard, G. Huard, S. Kim, Z. Kolter, R. Kondor, M. Kornbluth, Y. Lee, Y. Lee, J. P. Mailoa, T. Tu Nguyen, M. Popovic, G. Rakocevic, W. Reade, W. Song, L. Stojanovic, E. H. Thiede, N. Tijanic, A. Torrubia, D. Willmott, C. P. Butts, D. R. Glowacki, Kaggle participants, “A community powered search of machine learning strategy space to find NMR property prediction models,” arxiv.2008.05994, PLoS ONE, doi: 10.1371/journal.pone.0253612
81. A. Jamieson-Binnie, M. O’Connor, J. Barnoud, M. D. Wonnacott, S. J. Bennie, and D.R. Glowacki, “Narupa iMD: A VR-enabled multiplayer framework for streaming interactive molecular simulations”, SIGGRAPH 2020, doi 10.1145/3388536.3407891
80. J. Juárez-Jiménez, P. Tew, M. O’Connor, S. Llabres, R. Sage, D. R. Glowacki, J. Michel, “Combining Virtual Reality Visualization with Ensemble Molecular Dynamics to Study Complex Protein Conformational Changes“, doi: 10.26434/chemrxiv.11833470.v2, J. Chem. Inf. Model. 2020, 60, 12, 6344–6354, 2020, doi: 10.1021/acs.jcim.0c00221
79. Y-C Song, S. Ingram, R. E. Arbon, D. O. Topping, D. R. Glowacki, and J. P. Reid, “Transient cavity dynamics and divergence from the Stokes–Einstein equation in organic aerosol”, Chemical Science, doi: 10.1039/C9SC06228A
78. R. Roebuck-Williams, X. Varcoe, B. R. Glowacki, E. M. Gale, A. Jamieson-Binnie, D. R. Glowacki, “Subtle Sensing: Detecting Differences in the Flexibility of Virtually Simulated Molecular Objects”, CHI ’20: Proceedings of the 2020 CHI Conference on Human Factors in Computing Systems, doi: 10.1145/3334480.3383026
77. D. R. Glowacki, M. D. Wonnacott, R. Freire, B. R. Glowacki, E. M. Gale, J. E. Pike, T. de Haan, M. Chatziapostolou, O. Metatla, “Isness: Using Multi-Person VR to Design Peak Mystical-Type Experiences Comparable to Psychedelics”, arXiv: 2002.00940, CHI ’20: Proceedings of the 2020 CHI Conference on Human Factors in Computing Systems, doi: 10.1145/3313831.3376649, Best Paper Award!
76. R. Freire, B. R. Glowacki, R. Roebuck Williams, M. Wonnacott, A. Jamieson-Binnie, D. R. Glowacki, “OMG-VR: Open-source Mudra Gloves for Manipulating Molecular Simulations in VR,” arXiv:1901.03532, 2020
75. H. M. Deeks, R. K. Walters, S. R. Hare, M. B. O’Connor, A. J. Mulholland, D. R. Glowacki, “Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking”, [arXiv:1908.07395] PLoS One, doi: 10.1371/journal.pone.0228461
74. R. A. Jara-Toro, G. A. Pino, D. R. Glowacki, R. J. Shannon, E. Martinez-Nunez, Enhancing automated reaction discovery with boxed molecular dynamics in energy space, arxiv:1910.01349, ChemSystemsChem, doi: 10.1002/syst.201900024, 2019
73. W. Gerrard, L. A. Bratholm, M. Packer, A. J. Mulholland, D. R. Glowacki, C. Butts, “IMPRESSION – Prediction of NMR Parameters for 3-dimensional chemical structures using Machine Learning with near quantum chemical accuracy”, arXiv: 1908.08501, Chemical Science, doi: 10.1039/C9SC03854J, 2019
72. S. R. Hare, L. A. Bratholm, D. R. Glowacki, B. K. Carpenter, “Low Dimensional Representations Along Intrinsic Reaction Coordinates and Molecular Dynamics Trajectories Using Interatomic Distance Matrices”, [ChemRxiv link], Chemical Science, doi: 10.1039/c9sc02742d, 2019
71. S. Amabilino, L. A. Bratholm, S. J. Bennie and D. R. Glowacki, “Training atomic neural networks using fragment-based data generated in virtual reality”, Machine Learning and the Physical Sciences, 33rd Annual Conference on Neural Information Processing Systems, paper 108, 2019
70. S. J. Bennie, , “Teaching Enzyme Catalysis Using an Open Source Framework for Interactive Molecular Dynamics in Virtual Reality”, ChemRxiv, doi: 10.26434/chemrxiv.7819982.v1, J. Chem. Education, doi: 10.1021/acs.jchemed.9b00181, 2019
69. D. R. Glowacki, “Perceptions at the nanoscale”, Nature Nanotechnology, 14, 403, 2019
68. M. O’Connor, S.J. Bennie, H.M. Deeks, A. Jamieson-Binnie, A.J. Jones, R.J. Shannon, R. Walters, T. Mitchell, A.J. Mulholland, D.R. Glowacki, “Interactive molecular dynamics from quantum chemistry to drug binding: an open-source multi-person virtual reality framework”, [arXiv: 1902.01827] J. Chem Phys 150, 224703 (2019), (Editor’s Pick & Cover Article)
67. S. Amabilino, L. A. Bratholm, S. J. Bennie, A. C. Vaucher, M. Reiher, D. R. Glowacki, “Training neural nets to learn reactive potential energy surfaces using interactive quantum chemistry in virtual reality,” [arXiv:1901.05417], J Phys Chem A, 2019, 123, 20, 4486 (ACS Editor’s Choice & Cover Article)
66. R. J. Shannon, B. Hornung, D. P. Tew, D. R. Glowacki, “Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field”, [arXiv:1811.10956], J. Phys. Chem. A 2019, 123, 13, 2991
65. L. M. Thomas, H. M. Deeks, A. J. Jones, O. Metatla, D. R. Glowacki, “Somatic Practices for Understanding Real, Imagined, and Virtual Realities,” arXiv:1901.03536, 2019
64. P. Pokhilko, R. Shannon, D. R. Glowacki, H. Wang, A. I. Krylov, “Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O(3P),” J. Phys. Chem. A, 123, 2, 482-491, 2019
63. R. J. Shannon, S. Amabilino, M. O’Connor, D. V. Shalashilin, & D. R. Glowacki, “Adaptively accelerating reactive molecular dynamics using boxed molecular dynamics in energy space”, J. Chemical Theory and Computation, 14, 9, 4541-4552, 2018
62. L. M. Thomas and D. R. Glowacki “Seeing and feeling in VR: bodily perception in the gaps between layered realities”, J. Performance Arts and Digital Media, 2018
61. M. O Connor, H. M. Deeks, E. Dawn, O. Metatla, A. Roudaut, M. Sutton, B. R. Glowacki, L. M. Thomas, R. Sage, P. Tew, M. Wonnacott, P. Bates, A. J. Mulholland, D. R. Glowacki, “Sampling molecular conformations and dynamics in a multi-user virtual reality framework”, Science Advances 4(6), doi:10.1126/sciadv.aat2731, 2018
60. R. E. Arbon, A. J. Jones, L. Bratholm, T. Mitchell, and D. R. Glowacki, “Sonifying stochastic walks on biomolecular energy landscapes”, [arxiv:1803.05805], International Conference on Auditory Displays 2018 (ICAD ’18)
59. R. Shannon and D. R. Glowacki, “A Simple ‘Boxed Molecular Kinetics’ Approach to Accelerate Rare Events in the Stochastic Kinetic Master Equation”, J. Phys. Chem. A 122, 6, 1531, 2018
58. X. Zhang, S. J. Bennie, M.W. van der Kamp, D. R. Glowacki, F. R. Manby, A. J. Mulholland, “Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding”, Royal Society Open Science, doi: 0.1098/rsos.171390, 2018
57. S. Ingram, C. Cai, Y. C. Song, D. R. Glowacki, D. O. Topping, S. O’Meara, J. P. Reid, “Characterising the Evaporation Kinetics of Water and Semi-Volatile Organic Compounds from Viscous Multicomponent Organic Aerosol Particles,” Phys Chem Chem Phys, 2017, 19, p 31634
56. S. J. Bennie, B. F. E. Curchod, F. R. Manby, D. R. Glowacki, “Pushing the limits of EOM-CCSD with projector-based embedding for excitation energies”, J. Phys Chem Letters, 2017, 8, pp 5559
55. A. Sisto, C. Stross, M. van der Kamp, M. O’Connor, S. McIntosh-Smith, G. T. Johnson, E. G. Hohenstein, F. R. Manby, T. J. Martinez, D. R. Glowacki, “Atomistic absorption spectra and non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model”, Physical Chemistry Chemical Physics (2017), 19, 14924
54. D. R. Glowacki, W. J. Rodgers, R. Shannon, S. H. Robertson, J. N. Harvey, “Reaction and Relaxation at surface hotspots: using molecular dynamics and the energy-grained master equation to describe diamond etching,” Philosophical Transactions of the Royal Society A, 2017, doi: 10.1098/rsta.2016.0206
53. M. O’Connor, R. Sage, P. Tew, S. McIntosh-Smith, & D. R. Glowacki, “The Nano Simbox: using virtual reality to interactively steer scientific simulations on high-performance computational architectures”, Supercomputing 2016, Emerging Technologies Showcase
52. M. O’Connor, E. Paci, S. McIntosh-Smith, & D. R. Glowacki, “Adaptive boxed molecular dynamics in multidimensional collective variable space,” Faraday Discussions (2016), 195, 395-419
51. T. Mitchell, J. Hyde, P. Tew, D. R. Glowacki, “danceroom
Spectroscopy: at the frontiers of physics, performance, interactive art, and technology,” Leonardo, 49(2), p 138-147, cover article (2016)
50. T. Mitchell, P. Tew, J. Smith, D.R. Glowacki, “Interactively Evolving Atomic Aesthetics and Dynamics”, Lecture Notes in Computer Science, vol 9596 (Evolutionary and Biologically Inspired Music, Sound, Art and Design), 17 – 30 (originally presented at EvoStar 2016, & nominated for best paper).
49. J.N. Harvey, M. O’Connor, and D.R. Glowacki, “Empirical Valence Bond Methods for Exploring Reaction Dynamics in the Gas Phase and in Solution,” From Physical Chemistry to Chemical Biology: Theory and Applications of the Empirical Valence Bond Approach (Wiley)
48. D.R. Glowacki, A.J. Orr-Ewing, and J.N. Harvey “Reaction and Relaxation Dynamics in a Strongly Interacting Explicit Solvent: F + CD3CN Treated with a Parallel Multi-state EVB Model”, Journal of Chemical Physics 143, 044120 (2015); [arXiv 1412.4180]
47. L. Vereecken, D. R. Glowacki, and M. J. Pilling, “Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications”, Chemical Reviews, 115 (10), pp 4063–4114 (2015)
46. G.T. Dunning, D.R. Glowacki, T.J. Preston, S.J. Greaves, G.M. Greetham, I.P. Clark, M. Towrie, J.N. Harvey and A.J. Orr-Ewing, “Vibrational relaxation and micro-solvation of DF following F-atom reactions in polar solvents”, Science, Vol. 347 no. 6221 pp. 530-533 (2015)
45. B.K. Carpenter, J.N. Harvey, and D.R. Glowacki, “Prediction of Enhanced Solvent-Induced Enantioselectivity for a Ring Opening with a Bifurcating Reaction Path”, Physical Chemistry Chemical Physics, 2015, 17, 8372-8381
44. Joseph Hyde, Thomas Mitchell, and D.R. Glowacki, “Molecular Music: repurposing a mixed quantum-classical model as an audiovisual instrument”, in the Proceedings of the 17th International Generative Art Conference, (GENArt 2014), Roma, Italia
43. J. D. Hirst, D. R. Glowacki, M. Baaden, “Molecular simulations and visualization: introduction and overview“, Faraday Discussion 169, 2014, 169, 9-22
42. A. Sisto, D. R. Glowacki, T. J. Martinez, “Non-adiabatic dynamics of multi-chromophore complexes: a scalable GPU-accelerated exciton framework,” Accounts of Chemical Research, 2014, 47 (9), pp 2857–2866
41. J. Booth, S. Vazquez, E. Martinez-Nunez, A. Marks, J. Rodgers, D. R. Glowacki, D. V. Shalashilin, “Recent Applications of Boxed Molecular Dynamics: a simple multiscale technique for atomistic simulations,” Phil. Trans. Royal Society A, 6 August 2014 vol. 372 no. 2021 20130384, open access
40. D. R. Glowacki, M. O’Connor, G. Calabró, J. Price, P. Tew, T. Mitchell, J. Hyde, D. P. Tew, D. J. Coughtrie, S. McIntosh-Smith, “A GPU-accelerated immersive audiovisual framework for interactive molecular dynamics using consumer depth sensors,” Faraday Discussion 169, 2014, 63 – 89, open access
39. J. J. Nogueira, Y. Wang, F. Martin, M. Alcami, D. R. Glowacki, D. V. Shalashilin, E. Paci, W. L. Hase, E. Martinez-Nunez, S. Vazquez, “Unraveling the factors that control soft landing of small silyl ions on fluorinated self-assembled monolayers,” J. Phys. Chem. C, 2014, 118 (19), pp 10159–10169
38. D. R. Glowacki, “Sculpting molecular dynamics in real-time using human energy fields,” in Molecular Aesthetics, ISBN: 9780262018784 (MIT Press), ed. Peter Weibel and Ljiljana Fruk, Sept 2013
37. L. Y. P. Luk, J. J. Ruiz-Pernia, W. M. Dawson, M. Roca, E. J. Loveridge, D. R. Glowacki, J. N. Harvey, A. J. Mulholland, I. Tuñón, V. Moliner, R. K. Allemann, “Unraveling the role of protein dynamics in dihydrofolate reductase catalysis,” Proceedings of the National Academy of Sciences, v 110, n41, p 16344, open access, (2013)
36. D. R. Glowacki, R. Lightfoot, J. N. Harvey, “Non-equilibrium phenomena and molecular reaction dynamics: mode space, energy space, and conformer space,” Molecular Physics, Vol 111(5), p 631, 2013
35. D. R. Glowacki, P. Tew, T. Mitchell, J. Hyde, J. Price, S. McIntosh-Smith, “danceroom Spectroscopy: Interactive quantum molecular dynamics accelerated on GPU architectures using OpenCL,” UK Many Core Development Conference 2012 (UKMAC ’12)
34. D.V. Shalashilin, G. S. Beddard, E. Paci, D. R. Glowacki, “Peptide kinetics from picoseconds to microseconds using Boxed Molecular Dynamics: power law rate coefficients in cyclization reactions,” Journal of Chemical Physics, 137, 165102 (2012)
33. D. R. Glowacki, C. H. Liang, C. Morley, M. J. Pilling, S. H. Roberston, “MESMER, an open-source Master Equation Solver for Multi-Energy well Reactions”, Journal of Physical Chemistry A, 2012, 116 (38), pp 9545
32. D. R. Glowacki, J. Lockhart, M. A. Blitz, S. J. Klippenstein, M. J. Pilling, S. H. Robertson, P.W. Seakins, “Interception of excited vibrational quantum states by O2 in atmospheric association reactions,” Science, Vol 337, no. 6098, pp 1066-1069 (2012)
31. J. M. C. Plane, C. L. Whalley, L. Soriano, A. Goddard, J. N. Harvey, D. R. Glowacki, A. A. Viggiano, “O2(a1Dg) + Mg, Fe, and Ca: Experimental kinetics and formulation of a weak collision, multiwell master equation model with spin-hopping”, Journal of Chemical Physics, 2012, 137, 014310
30. D. R. Glowacki, J. N. Harvey, A. J. Mulholland , “Protein dynamics and enzyme catalysis: The ghost in the machine?” Biochemical Society Transactions, 2012, 40, 515-521
29. R.A. Rose, S.J. Greaves, F. Abou-Chahine, D. R. Glowacki, T.A.A. Oliver, M.N.R. Ashfold, I.P. Clark, G.M. Greetham, M. Towrie, A.J. Orr-Ewing, “Reaction dynamics of CN radicals with tetrahydrofuran in liquid solutions,” Phys Chem Chem Phys, 2012, 14, 10424-10437
28. D. R. Glowacki, J. N. Harvey, A. J. Mulholland , “Taking Ockham’s razor to enzyme dynamics and catalysis,” Nature Chemistry, 2012, 4, 169-176
27. D. R. Glowacki, R. A. Rose, S. J. Greaves, A. J. Orr-Ewing, J. N. Harvey, “Ultrafast energy flow in the wake of solution phase bimolecular reactions,” Nature Chemistry, 3, 850–855 (2011)
26. D. R. Glowacki, A. J. Orr-Ewing, J. N. Harvey, “Product Energy Deposition for CN + alkane H abstractions in Gas and Solution Phases,” Journal of Chemical Physics, 134, 214508 (2011)
25. M. N. R. Ashfold and D. R. Glowacki, “Photochemistry: Scrambled by the Sun?,” Nature Chemistry (3), 423–424, 2011
24. S.J. Greaves, R.A. Rose, F. Abou-Chahine, D.R. Glowacki, D. Troya, A.J. Orr-Ewing, “Quasi-classical trajectory study of the dynamics of the Cl + CH4 reaction,” Physical Chemistry Chemical Physics, 2011, 13, 11438-11445
23. A. J. Orr-Ewing, D. R. Glowacki, S. J. Greaves, R.A. Rose, “Chemical Reaction Dynamics in Liquid Solutions,” Journal of Physical Chemistry Letters, 2011, 2 (10), pp 1139–1144
22. D. R. Glowacki, E. Paci, D.V. Shalashilin, “Boxed molecular dynamics: decorrelation timescales and the kinetic master equation,” Journal of Chemical Theory and Computation, 2011, 7 (5), pp 1244–1252
21. L. Goldman, D. R. Glowacki, B. K. Carpenter, “Nonstatistical Dynamics in Unlikely Places: [1,5] Hydrogen Migration in Chemically Activated Cyclopentadiene,” Journal of the American Chemical Society, 2011, 133 (14), pp 5312–5318
20. S.J. Greaves, R.A. Rose, T.A.A. Oliver, D.R. Glowacki, M.N.R. Ashfold, J.N. Harvey, I.P. Clark, G.M. Greetham, A.W. Parker, M. Towrie, A.J. Orr-Ewing “Vibrationally quantum-state-specific reaction dynamics of H atom abstraction by CN radical in solution,” Science, 2011: Vol. 331, no. 6023, p 1423-1426
19. S.A. Carr, D.R. Glowacki, C.H. Liang, M.T. Baeza-Romero, M.A. Blitz, M.J. Pilling, P.W. Seakins, “Experimental and modelling studies of the pressure and temperature dependences of the kinetics and the OH yields in the acetyl + O2 reaction,” Journal of Physical Chemistry A, 2011, 115 (6), pp 1069–1085
18. D. R. Glowacki, “All things to all people: unraveling the structure of the apostolic Panopticon,” Journal of Cultural and Religious Theory, 11(1), Winter 2010, p 78
17. D. R. Glowacki, C.H. Liang, S. Marsden, J. N. Harvey, M.J. Pilling, “Alkene Hydroboration: Hot Intermediates That React While They are Cooling,” Journal of the American Chemical Society, 2010, 132(39), 13621-13623
16. D. R. Glowacki and M.J. Pilling, “Unimolecular reactions of peroxy radicals in atmospheric chemistry and combustion,” ChemPhysChem , 2010, 11(18), 3836–3843
15. K.L. Gannon, M.A. Blitz, C.H. Liang, M.J. Pilling, P.W. Seakins, D.R. Glowacki, “Temperature dependent kinetics and H atom yields from reactions of 1CH2 with acetylene, ethene and propene,” Journal of Physical Chemistry A, 2010, 114(35), p 9413–9424
14. K.L. Gannon, D.R. Glowacki, M.A. Blitz, J. N. Harvey, C. H. Liang, M.J. Pilling, P.W. Seakins, “An experimental and theoretical investigation of the competition between chemical reaction and relaxation for the reactions of 1CH2 with acetylene and ethene: implications for the chemistry of the giant planets,” Faraday Discussions, 2010, 147, 173-188
13. S. K. Reed, D. R. Glowacki, D.V. Shalashilin “Quantum dynamics simulations of energy redistribution in HO-SO2,” Chemical Physics, 2010, 370(1-3), 223–231
12. D. R. Glowacki, E. Paci, D.V. Shalashilin, “Boxed Molecular Dynamics: A Simple and General Technique for Accelerating Rare Event Kinetics and Mapping Free Energy in Large Molecular Systems,” Journal of Physical Chemistry B., 2009, 113(52), 16603-16611
11. D. R. Glowacki , S. Marsden, M.J. Pilling, “Significance of Nonstatistical Dynamics in Organic Reaction Mechanisms: Time-Dependent Stereoselectivity in Cyclopentyne−Alkene Cycloadditions,” Journal of the American Chemical Society, 2009, 131 (39), pp 13896–13897
10. M. E. Jenkin, D. R. Glowacki, A. R. Rickard, M. J. Pilling, “Comment on ‘Primary Atmospheric Oxidation Mechanism for Toluene,’” Journal of Physical Chemistry. A, 2009, 113 (28), p 8136–8138
9. D. R. Glowacki, L. Wang, M.J. Pilling, “Evidence for formation of bicyclic species in the early stages of atmospheric benzene oxidation,” Journal of Physical Chemistry A, 2009, 113 (18), p 5385–5396
8. S. Murrison, D.R. Glowacki, C. Einzinger, J. Titchmarsh, S. Bartlett, B. McKeever, S. Warriner, A. Nelson, “Remarkably slow rotation about a single bond between sp2 and sp3 hybridised carbon atoms,” Chemistry, A European Journal, 2009, 15 (9), p 2185–2189
7. D. R. Glowacki, S.K. Reed, M.J. Pilling, D.V. Shalashilin, E. Martínez-Núñez, “Classical, quantum, and statistical simulations of vibrationally excited HOSO2: IVR, dissociation and implications for OH + SO2 complex Formation,” Physical Chemistry Chemical Physics, 2009, 11(6), 963-974
6. D. R. Glowacki, “To the Reader: the structure of power in biblical translation, from Tyndale to the NRSV,” Journal of Literature and Theology, 2008, 22(2), p 210
5. M. Baeza-Romero, D.R. Glowacki, M.A. Blitz, D.E. Heard, M. J. Pilling, A.R. Rickard, P. W. Seakins, “A combined experimental and theoretical study of the reaction between methylglyoxal and OH/OD radical: OH regeneration,” Physical Chemistry Chemical Physics, 2007, 9(31), p 4114-4128
4. K. Gannon, D.R. Glowacki., M.A. Blitz, K.J. Hughes, M. J. Pilling, P. W. Seakins, “H atom yields from the reactions of CN radicals with C2H2, C2H4, C3H6, trans-2-C4H8, and iso-C4H8,” Journal of Physical Chemistry A,2007, 111(29), p 6679–6692
3. K.W. McKee, M.A. Blitz, P.A. Cleary, D. R. Glowacki, M. J. Pilling, P. W. Seakins, “Experimental and Master Equation Study of the Kinetics of OH + C2H2: Temperature Dependence of the Limiting High Pressure and Pressure Dependent Rate Coefficients,” Journal of Physical Chemistry A, 2007, 111(19), p 4043–4055
2. D. R. Glowacki, A. Goddard, K. Hemavibool, T.L. Malkin, R. Commane, F. Anderson, W.J. Bloss, D.E. Heard, T. Ingham, M. J. Pilling, P. W. Seakins, “Design of and initial results from a highly instrumented reactor for atmospheric chemistry (HIRAC),” Atmospheric Chemistry and Physics, 2007, 7(20), p 5371-5390
1. D. R. Glowacki, A. Goddard, P.W. Seakins, “Design and performance of a throughput-matched, zero-geometric loss, modified three objective multipass matrix system for FTIR spectrometry,” Applied Optics, 2007, 46(32), p 7872-7883
David Glowacki 