Publications

2018

M. Katsanikas and S. Wiggins, Phase Space Structure and Transport in a Caldera Potential Energy Surface, International Journal of Bifurcation and Chaos, Vol. 28, No. 13 (2018) 1830042

J. Garcia-Garrido, F. Balibrea-Iniesta, S. Wiggins, A. M. Mancho, and C. Lopesino, Detection of Phase Space Structures of the Cat Map with Lagrangian Descriptors, Regular and Chaotic Dynamics, 23(6), 751-766 (2018).

G. S. Ezra and S. Wiggins, Sampling Phase Space Dividing Surfaces Constructed from Normally Hyperbolic Invariant Manifolds (NHIMs), “Sampling Phase Space Dividing Surfaces Constructed from Normally Hyperbolic Invariant Manifolds (NHIMs)” J. Phys. Chem. A., 122(42), 8354–8362 (2018).

J. Garcia-Garrido, J. Curbelo, A. M. Mancho, S. Wiggins, and C. R. Mechoso, The Application of Lagrangian Descriptors to 3D Vector Fields, Regular and Chaotic Dynamics, 23(5), 551-568 (2018).

V. Krajňák and S. Wiggins. Influence of mass and potential energy surface geometry on roaming in Chesnavich’s CH4+ model. The Journal of Chemical Physics 149(9), 094109 (2018).

R. E. Arbon, A. J. Jones, L. Bratholm, T. Mitchell, and D. R. Glowacki, “Sonifying stochastic walks on biomolecular energy landscapes”, arxiv:1803.05805, 2018, International Conference on Auditory Displays (ICAD 2018), accepted

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”, arXiv:1801.02884, 2018, Science Advances, accepted

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

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, articles ASAP

B.K. Carpenter, G.S. Ezra,  S. C. Farantos, Z. C. Kramer, and S. Wiggins. Dynamics on the double Morse potential: A Paradigm for Roaming Reactions with no Saddle Points, Regular and Chaotic Dynamics, 23(1), 60-79 (2018).

 

2017

A.S. Demian and S. Wiggins,  Detection of Periodic Orbits in Hamiltonian Systems Using Lagrangian Descriptors, International Journal of Bifurcation and Chaos, 27 (4), 1750225 (2017).

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

B.K. Carpenter, G.S. Ezra,  S. C. Farantos, Z. C. Kramer, and S. Wiggins. Empirical Classification of Trajectory Data: An Opportunity for the Use of Machine Learning in Molecular Dynamics. J. Phys. Chem. B. DOI: 10.1021/acs.jpcb.7b08707 . The original data on which this paper is based are available at DOI:10.5523/bris.35tigri6toah32f6txz3z8euo3