Publications

*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

T. Mitchell, J. Hyde, P. Tew, and D. R. Glowacki, “Sonifying molecular dynamics: strategies and algorithms for resolving transient compositional structure,” Computer Music Journal (MIT press), in preparation

D. R. Glowacki, W. J. Rodgers, and J.N. Harvey, “Diamonds aren’t forever: non-equilibrium surface chemistry of local hotspots on carbon nano-structures,” in preparation

A. Sisto, T. J. Martinez, G. Johnson, M. van der Kamp, F. Manby, D. R. Glowacki, “Fully atomistic absorption spectra and non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model”, in preparation

49. L. Vereecken, D. R. Glowacki, and M. J. Pilling, “Theoretical Chemical Kinetics in Atmospheric Chemistry: Methodologies and Applications”, submitted

48. 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”, submitted

47. D.R. Glowacki, A.J. Orr-Ewing, and J.N. Harvey “A parallel multistate framework for atomistic non-equilibrium reaction dynamics of solutes in strongly interacting organic solvents”, arXiv 1412.4180, 13 Dec 2014

46. Joseph Hyde, Thomas Mitchell, and D.R. Glowacki, “Molecular Music: repurposing a mixed quantum-classical model as an audiovisual instrument”, Proceedings of the 17th International Generative Art Conference, (GA2014, Roma, Italia), accepted

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, doi: 10.1039/C4CP05078A

44. J. D. Hirst, D. R. Glowacki and M. Baaden, “Molecular simulations and visualization: introduction and overview“, Faraday Discussion 169, 2014, doi: 10.1039/C4FD90024C

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43. 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, doi: 10.1021/ar500229p

 

DS BATH-60

 

42. T. Mitchell, J. Hyde, P. Tew, and D. R. Glowacki, “danceroom Spectroscopy: at the frontiers of physics, performance, interactive art, and technology,” Leonardo, doi: 10.1162/LEON_a_00924

41. J. Booth, S. Vazquez, E. Martinez-Nunez, A. Marks, J. Rodgers, D. R. Glowacki, and 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

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D. R. Glowacki, M. O’Connor, G. Calabró, J. Price, P. Tew, T. Mitchell, J. Hyde, D. P. Tew, D. J. Coughtrie, and 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, and 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
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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, and R. K. Allemann, “Unraveling the role of protein dynamics in dihydrofolate reductase catalysis,” doi:10.1073/pnas.131243711, Proceedings of the National Academy of Sciences, 2013, open access

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, and 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, and 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, and 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

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32.
D. R. Glowacki, J. Lockhart, M. A. Blitz, S. J. Klippenstein, M. J. Pilling, S. H. Robertson, and 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, and 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 and 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, and 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 and 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, and 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, and 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, and 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, and 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 and 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, and 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 and 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, and 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, and 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, and 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, and 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 and 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, and 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