T. J. MitchellA. J. Jones, M. B. O’Connor, M. D. Wonnacott, D. R. Glowacki, J. Hyde, “Towards molecular musical instruments: interactive sonifications of 17-alanine, graphene and carbon nanotubes,” AM ’20: Proceedings of the 15th International Conference on Audio Mostly

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”, J. Chem. Phys.153, 154105 (2020), DOI: 10.1063/5.0015950

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” J. Chem. Info. Mod.DOI: 10.1021/acs.jcim.0c01030

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

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

J. Juárez-Jiménez, P. Tew, M. O’connor, S. Llabres, R. Sage, D. R. Glowacki, J. Michel, “A Virtual Reality Ensemble Molecular Dynamics Workflow to Study Complex Conformational Changes in Proteins”, DOI: 10.26434/chemrxiv.11833470.v2, 2020

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

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

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”, CHI ’20: Proceedings of the 2020 CHI Conference on Human Factors in Computing Systems, DOI: 10.1145/3313831.3376649Best Paper Award!

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

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”, PLoS One, DOI: 10.1371/journal.pone.0228461, 2020

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, ChemSystemsChem, DOI: 10.1002/syst.201900024, 2019

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”, Chemical Science, doi: 10.1039/C9SC03854J, 2019

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”, Chemical Science, DOI: 10.1039/c9sc02742d, 2019

S. J. Bennie, K. Ranaghan, H. M. Deeks, H. Goldsmith, M. O’Connor, A. J. Mulholland, D. R. Glowacki, “Teaching Enzyme Catalysis Using an Open Source Framework for Interactive Molecular Dynamics in Virtual Reality”, J. Chem. Edu., doi: 10.1021/acs.jchemed.9b00181, 2019

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”, J. Chem. Phys., 150, 220901, 2019

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”, J. Phys. Chem. A, DOI: 10.1021/acs.jpca.8b12006, 2019

B. R. Glowacki, R. Freire, L. M. Thomas, M. O’Connor, A. Jamieson-Binnie, D. R. Glowacki, “An open source Etextile VR glove for real-time manipulation of molecular simulations,” arXiv:1901.03532, 2019

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

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“, J. Phys. Chem. A, 2019

M. O’Connor, S. J. Bennie, H. M. Deeks, A. Jamieson-Binnie, A. J. Jones, R. J. Shannon, R. Walters, T. J. Mitchell, A. J. Mulholland, D. R. Glowacki, “An open-source multi-person virtual reality framework for interactive molecular dynamics: from quantum chemistry to drug binding“, arXiv, 2019

B. R. Glowacki, R. Freire, L. M. Thomas, M. O’Connor, A. Jamieson-Binnie, D. R. Glowacki, “An open source Etextile VR glove for real-time manipulation of molecular simulations“, arXiv, 2019

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

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

L. M. Thomas, D. R. Glowacki, “Seeing and feeling in VR: bodily perception in the gaps between layered realities”, International Journal of Performance Art and Digital Media, 2018.

R. E. Arbon, A. J. Jones, L. A. Bratholm, T. Mitchell, D. R. Glowacki, “Sonifying stochastic walks on biomolecular energy landscapes“, arXiv, 2018.


M. O Connor, H. M. Deeks, E. Dawn, O. Metatla, A. Roudaut, M. Sutton, B. R. Glowacki, 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, 2018, Vol. 4, no. 6, 2731

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, 2018

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, 2018

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

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”, The Journal of Physical Chemistry Letters, 2017, 8 (22), 5559-5565


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

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”,

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

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

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)

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).

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)

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]

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-onlyG.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-ridgeB.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

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

J. D. Hirst, D. R. Glowacki, M. Baaden, “Molecular simulations and visualization: introduction and overview“, Faraday Discussion 169, 2014, 169, 9-22

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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


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

stretching-compressing-sequenceD. 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