Publications

2019

Shibabrat Naik, Víctor J. García-Garrido, Stephen Wiggins, Finding NHIM: Identifying high dimensional phase space structures in reaction dynamics using Lagrangian descriptors, Communications in Nonlinear Science and Numerical Simulation, 2019, 79, 104907   https://doi.org/10.1016/j.cnsns.2019.104907

Shibabrat Naik and Stephen Wiggins, Finding normally hyperbolic invariant manifolds in two and three degrees of freedom with Hénon-Heiles-type potential, Phys. Rev. E, 2019, 100 (2), 022204
https://doi.org/10.1103/PhysRevE.100.022204

R.Garcia-Meseguer, B.K.Carpenter, S.Wiggins. “The influence of the solvent’s mass on the location of the dividing surface for a model Hamiltonian”  Chemical Physics Letters. 2019. https://doi.org/10.1016/j.cpletx.2019.100030

R.Garcia-Meseguer, B.K.Carpenter. “Re‐Evaluating the Transition State for Reactions in Solution” European Journal of Organic Chemistry. 2019, Issue 2-3, p254-266. https://doi.org/10.1002/ejoc.201800841

M.Katsanikas, S.Wiggins (2019). Phase Space Analysis of the Nonexistence of Dynamical Matching in a Stretched Caldera Potential Energy Surface International Journal of Bifurcation and Chaos Vol. 29, No. 04, 1950057 (2019)

C. Symonds, D. V. Makhov, N. C. Cole-Filipiak, J. A. Green, V. Stavros and D. V. Shalashilin (2019). “Ultrafast Photodissociation Dynamics of Pyrazole, Imidazole and their Deuterated Derivatives using Ab Initio Multiple Cloning.” Physical Chemistry Chemical Physics, Accepted Manuscript.

J. A. Green, D. V. Makhov, N. C. Cole-Filipiak, C. Symonds, V. G. Stavros and D. V. Shalashilin (2019). “Ultrafast photodissociation dynamics of 2-ethylpyrrole: adding insight to experiment with ab initio multiple cloning.” Physical Chemistry Chemical Physics 21(7): 3832-3841.

V. M. Freixas, D. Ondarse-Alvarez, S. Tretiak, D. V. Makhov, D. V. Shalashilin and S. Fernandez-Alberti (2019). “Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks.” Journal of Chemical Physics 150(12): 10.

Gregory S. Ezra and Stephen Wiggins, The Chesnavich Model for Ion-Molecule Reactions: A Rigid Body Coupled to a Particle, International Journal of Bifurcation and Chaos, Vol. 29, No. 2 (2019) 1950025

 

2018

V. M. Freixas, S. Fernandez-Alberti, D. V. Makhov, S. Tretiak and D. Shalashilin (2018). “An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules.” Physical Chemistry Chemical Physics 20(26): 17762-17772.

D. V. Makhov and D. V. Shalashilin (2018). “Floquet Hamiltonian for incorporating electronic excitation by a laser pulse into simulations of non-adiabatic dynamics.” Chemical Physics 515: 46-51.

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