Computational Laboratory for Energy And Nanoscience

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Publications

  1. M. Askerka, K. Ryczko, O. Voznyy, K. Mills, I. Tamblyn, and E.H. Sargent, "Crystal Site Feature Embedding Enables Deep Image Recognition Based Exploration of Chemical Spaces Exceeding One Billion Compounds", submitted, (2019)


  2. Manuscript Summary

  3. C. Beeler, U. Yahorau, R. Coles, K. Mills, S. Whitelam, and I. Tamblyn, "Optimizing thermodynamic trajectories using evolutionary reinforcement learning", submitted [(open access link)] (2019)


  4. Manuscript Summary

  5. K. Ryczko, D. Strubbe, and I. Tamblyn, "Deep learning and density functional theory", submitted [(open access link)] (2019)


  6. Manuscript Summary

  7. K. Mills and I. Tamblyn, "Phase space sampling and operator confidence with generative adversarial networks", submitted, [(open access link)] (2019)


  8. Manuscript Summary

  9. K. Mills, I. Luchak, K. Ryczko, A. Domurad, C. Beeler, and I. Tamblyn, "Extensive deep neural networks for transferring small scale learning to large scale systems", accepted Chemical Science, [Chemical Science (open access link)] (2019)

  10. Examples in

    Manuscript Summary

  11. M. E. C. Pascuzzi, E. Selinger A. Sacco, M. Castellino, P. Rivolo, S. Henrández, G. Lopinski, I. Tamblyn, R. Nasi, S. Esposito, M. Manzoli, B. Bonelli, and M. Armandia, "Beneficial effect of iron addition on the catalytic activity of electrodeposited MnOx films in the water oxidation reaction", Electrochimica Acta 284, 294-302, [EA] (2018)


  12. Manuscript Summary

  13. K. Ryczko, K. Mills, I. Luchak, C. Homenick, and I. Tamblyn, "Convolutional neural networks for atomistic systems", accepted, Computational Materials Science, [Comp. Mat. Sci.(open access link)] (2018)


  14. Manuscript Summary

  15. K. Mills and I. Tamblyn, "Deep neural networks for learning operators through observation: the case of the 2d spin models", Phys. Rev. E 97, 032119, [PRE (open access link)] (2018)


  16. Manuscript Summary

  17. K. Mills, M. Spanner, and I. Tamblyn, "Deep learning and the Schrodinger equation", Phys. Rev. A 96, 042113, [PRA (open access link)], Editor's Suggestion, (2017)


  18. Manuscript Summary

  19. I. Tamblyn, "The electronic structure of nanoscale interfaces", Molecular Simulation, 43, 10-11, [Mol. Sim.] (2017)
  20. Y. Chen, I. Tamblyn, and S.Y. Quek, "Energy Level Alignment at Hybridized Organic-Metal Interfaces: The Role of Many-Electron Effects", accepted, J. Phys. Chem. C., [JPC] (2017)

  21. N. Portman & I. Tamblyn "Sampling algorithms for validation of supervised learning models for Ising-like systems", Journal of Computational Physics, 350, 871-890, [JCP (open access link)] (2017)


  22. Manuscript Summary

  23. K. Ryczko & I. Tamblyn "Structural characterizations of water-metal interfaces", Phys. Rev. B 96, 064104, [PRB (open access link)] (2017)


  24. Manuscript Summary

  25. G. Gupta, M. Radhakrishna, I. Tamblyn, D. QH Tran, M. Besemann, A. Thonnagith, M.F. Elgueta, M.E. Robitaille, R.J. Finlayson, "A randomized comparison between neurostimulation- and ultrasound-guided lateral femoral cutaneous nerve block", accepted Army Medical Dept. J., (2016)
  26. K. Ryczko, A. Domurad, N. Buhagiar, and I. Tamblyn, "hashkat: Large-scale simulations of online social networks", Soc. Netw. Anal. Min. 7:4, [SNA (open access link)] (2016)


  27. Manuscript Summary

  28. S Whitelam, I. Tamblyn, J.P. Garrahan, and P.H. Beton, "Emergent rhombus tilings from molecular interactions with M-fold rotational symmetry", Phys. Rev. Lett., 114, 115702 [PRL (open access link)] (2015) Cover article

  29. S. Choing, A. J. Francis, G. Clendenning*, M. Schuurman, Roger D. Sommer, I. Tamblyn, W.W. Weare, and T. Cuk, "Long-Lived LMCT in a d0 Vanadium(V) Complex by Internal Conversion to a State of 3dxy Character", J. Phys. Chem. C, 2015, 119 (30), 17029-17038, (2015) Cover article



  30. Manuscript Summary

  31. I. Tamblyn, S. Refaely-Abramson, J.B. Neaton, and L. Kronik, "Simultaneous determination of structures, vibrations, and frontier orbital energies from a self-consistent range-separated hybrid functional", J. Phys. Chem. Lett., 5, 2734, [JPCL] (2014)

  32. S.G. Srinivasan, N. Goldman, I. Tamblyn, S. Hamel, and M. Gaus, "A Density Functional Tight Binding Model with an Extended Basis Set and Three-Body Repulsion for Hydrogen under Extreme Thermodynamic Conditions", J. Phys. Chem. A, 118, 5520-5528 [JPCA] (2014)

  33. S. Whitelam, I. Tamblyn, T.K. Haxton, M.B. Wieland, N.R. Champness, J.P. Garrahan, and P.H. Beton, "Common physical framework explains phase behavior and dynamics of atomic, molecular and polymeric network-formers", Phys. Rev. X 4, 011044, [PRX (open access link)] (2014)

  34. N. Goldman, I. Tamblyn, "Prebiotic chemistry within a simple impacting icy mixture", Journal of Physical Chemistry A, 117 (24), 5124-5131, [JPCA], (2013), Cover article


  35. == News coverage ==

  36. T.K. Haxton, H. Zho, I. Tamblyn, D. Eom, Z. Hu, J.B. Neaton, T.F. Heinz, and S. Whitelam, "Competing thermodynamic and dynamic factors select molecular assemblies on a gold surface", Phys. Rev. Lett., 111, 265701 [PRL (open access link)] (2013)

  37. M. Yu, P. Doak, I. Tamblyn, and J.B. Neaton, "Theoretical design of redox levels of thiophene on functionalized light-absorbing semiconductor surfaces", J. Phys. Chem. Lett., 4, 1701-1706, [JPCL], (2013)

  38. S. Sharifzadeh, I. Tamblyn, P. Doak, P. Darancet, and J.B. Neaton, "Quantitative Molecular Orbital Energies within a G0W0 Approximation", European Physical Journal B, [EPJB (open access link)], (2012)

  39. G. Li, I. Tamblyn, V. Cooper and J.B. Neaton, "Molecular Adsorption on Metal Surfaces with a van der Waals Density Functional", Phys. Rev. B 85, 121409(R), [PRB (open access link)], (2012)

  40. S. Whitelam, I. Tamblyn, P.H. Beton and J.P. Garrahan, "Random and ordered phases of off-lattice rhombus tiles", Physical Review Letters, 108, 035702, [PRL (open access link)], (2012)

  41. I. Tamblyn, P. Darancet, S.Y. Quek, S.A. Bonev, and J.B. Neaton, "Electronic energy level alignment at metal-molecule interfaces with a GW approach", Phys. Rev. B 84, 201402(R), [PRB (open access link)], (2011)

  42. A. Biller, I. Tamblyn, J.B. Neaton, and L. Kronik, "Electronic level alignment at a metal-molecule interface from a short-range hybrid functional", J. Chem. Phys. 135, 164706, [JCP] (2011)

  43. M.A. Morales, L.X. Benedict, D.S. Clark, E. Schwegler, I. Tamblyn, S.A. Bonev, A.A. Correa, S. W. Haan, "Ab initio equation of state of hydrogen for inertial fusion applications", High Energy Density Physics 8, 1, (2011)

  44. I. Tamblyn and S.A. Bonev "Structure and phase boundaries of compressed liquid hydrogen", Physical Review Letters, 104, 065702, [PRL (open access link)] (2010). PRL Editor's Suggestion; featured in Physics

  45. I. Tamblyn and S.A. Bonev "A note on the metallization of compressed liquid hydrogen", Journal of Chemical Physics, 132, 134503, [JCP (open access link)] (2010)

  46. M. Dell'Angela, G. Kladnik, A. Cossaro, A. Verdini, M. Kamenetska, I. Tamblyn, S.Y. Quek, J.B. Neaton, D. Cvetko, A. Morgante, L. Venkataraman "Relating Energy Level Alignment and Amine-Linked Molecular Junction Conductance", Nano Lett., 10 (7), pp 2470-2474, (2010)

  47. I. Tamblyn, J.-Y. Raty, S.A. Bonev "Tetrahedral clustering in molten lithium under pressure", Physical Review Letters, 101, 075703 (2008). Cover article

  48. B. Militzer, W.B. Hubbard, J. Vorberger, I. Tamblyn, and S.A. Bonev "Massive core in Jupiter predicted from first-principles simulations", Astrophysical Journal Letters, 688: L45-L48 (2008)


  49. I. Tamblyn and S.A. Bonev "Exploring the high pressure phase diagrams of light elements using large scale ab-initio molecular dynamics simulations", HPCS, pp. 154-160, 22nd International Symposium on High Performance Computing Systems and Applications (2008)
  50. J. Vorberger, I. Tamblyn, B. Militzer, S.A. Bonev "Hydrogen-Helium Mixtures in the Interiors of Giant Planets", Phys. Rev. B, 75, 024206 (2007)

  51. I. Tamblyn, J. Vorberger, B. Militzer, S.A. Bonev, "Inside the Jovian atmosphere: Hydrogen and Helium at extreme conditions", Physics in Canada, 63, 3, 133, Cover article (2007)
  52. J. Vorberger, I. Tamblyn, S.A. Bonev, B. Militzer "Properties of Dense Fluid Hydrogen and Helium in Giant Gas Planets" Contrib. Plasma Phys. 47, 4-5, 375 (2007)


  53. J. Garcia Sucerquia, W. Xu, S.K. Jericho, M.H. Jericho, I. Tamblyn, H.J. Kreuzer "Digital in line holography: 4-D imaging and tracking of microstructures and organisms in microfluidics and biology" ICO20: Biomedical Optics, Proc. SPIE 6026, 267-275, (2006, undergraduate work)
  54. I. Tamblyn and B. Paton "Sands of Time", Canadian Undergraduate Physics Journal, 4:13-16 (2005, undergraduate work)

    Unfinised tales

  1. Electronic Structure of Liquid Water and a Platinum Surface, (open access link)
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