*a note on publication conventions: Research in mature fields like physics, chemistry, and biology is primarily disseminated via journals; in computer science and digital art, research is often disseminated through conferences and conference proceedings. As I have been involved in research across several areas, this list includes both journal articles and conference papers.

Chemical Physics – Interactive Molecular Dynamics – Arts & Humanities

B. Curchod, T. J. Martinez, and D. R. Glowacki, “Direct evidence for photolytic OH production during the isoprene tropospheric oxidation sequence,” in preparation

T. Mitchell, J. Hyde, P. Tew, and D. R. Glowacki, “Sonifying molecular dynamics: strategies and algorithms for resolving transient compositional structure,” in preparation

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, submitted

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, in press

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), DOI: 10.1039/C6FD00138F

51. T. Mitchell, J. Hyde, P. Tew, D. R. Glowacki, “danceroomUntitled-1 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 (Imperial College Press, London), in press

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)

df-only46. 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)

valley-ridge45. 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

Screen Shot 2014-06-20 at 11.59.51

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 Research2014, 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

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

Screen Shot 2014-06-20 at 12.08.4937. 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

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

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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 Society2011, 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

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