Analytic continuation of Wolynes theory into the Marcus inverted regime. J. E. Lawrence and D. E. Manolopoulos, J. Chem. Phys. 148, 102313 (2018).
Spin-dependent charge recombination along para-phenylene molecular wires. T. P. Fay, A. M. Lewis and D. E. Manolopoulos, J. Chem. Phys. 147, 064107 (2017).
Floquet theory of radical pairs in radiofrequency magnetic fields. H. G. Hiscock, D. R. Kattnig, D. E. Manolopoulos and P. J. Hore, J. Chem. Phys. 145, 124117 (2016).
Spectroscopic observation of resonances in the F+H2 reaction. J. B. Kim, M. L. Weichmann, T. F. Sjolander, D. M. Neumark, J. Klos, M. H. Alexander and D. E. Manolopoulos, Science 349, 510 (2015).
Asymmetric recombination and electron spin relaxation in the semiclassical theory of radical pair reactions. A. M. Lewis, D. E. Manolopoulos and P. J. Hore, J. Chem. Phys. 141, 044111 (2014).
Ring polymer molecular dynamics: Quantum effects in chemical dynamics from classical trajectories in an extended phase space. S. Habershon, D. E. Manolopoulos, T. E. Markland and T. F. Miller, Ann. Rev. Phys. Chem. 64, 387-413 (2013).
The inefficiency of re-weighted sampling and the curse of system size in high-order path integration. M. Ceriotti, G. A. R. Brain, O. Riordan and D. E. Manolopoulos, Proc. Roy. Soc. A 468, 2 (2012).
Bimolecular reaction rates from ring polymer molecular dynamics: Application to H+CH4 to H2+CH3. Y. V. Suleimanov, R. Collepardo-Guevara and D. E. Manolopoulos, J. Chem. Phys. 134, 044131 (2011).
Efficient stochastic thermostatting of path integral molecular dynamics. M. Ceriotti, M. Parrinello, T. E. Markland and D. E. Manolopoulos, J. Chem. Phys. 133, 124104 (2010).
Competing quantum effects in the dynamics of a flexible water model. S. Habershon, T. E. Markland and D. E. Manolopoulos, J. Chem. Phys. 131, 024501 (2009).