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On the mechanism of polaritonic rate suppression from quantum transition paths
Michelle C. Anderson, Esmae J. Woods, Thomas P. Fay +2
Polariton chemistry holds promise for facilitating mode-selective chemical reactions, but the underlying mechanism behind the rate modifications observed under vibrational strong c…
Tunneling-splittings from path-integral molecular dynamics using a Langevin thermostat
C L Vaillant, D J Wales, S C Althorpe
We report an improved method for the calculation of tunneling splittings between degenerate configurations in molecules and clusters using path-integral molecular dynamics (PIMD).…
Certification and the Potential Energy Landscape
Dhagash Mehta, Jonathan D. Hauenstein, David J. Wales
Typically, there is no guarantee that a numerical approximation obtained using standard nonlinear equation solvers is indeed an actual solution, meaning that it lies in the quadrat…
Stacked clusters of polycyclic aromatic hydrocarbon molecules
M. Rapacioli, F. Calvo, F. Spiegelman +2
Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled using explicit all-atom potentials using a rigid body approximation. The PAH's considered range from pyrene…
Theoretical study of finite temperature spectroscopy in van der Waals clusters. II Time-dependent absorption spectra
F. Calvo, F. Spiegelman, D. J. Wales
Using approximate partition functions and a master equation approach, we investigate the statistical relaxation toward equilibrium in selected CaAr clusters. The Gaussian theor…