560 citations · 2.9k across the 43 of their papers we have counts for
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Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei
Michele Ceriotti, David E. Manolopoulos
Light nuclei at room temperature and below exhibit a kinetic energy which significantly deviates from the predictions of classical statistical mechanics. This quantum kinetic energ…
Asymmetric recombination and electron spin relaxation in the semiclassical theory of radical pair reactions
Alan M. Lewis, David E. Manolopoulos, P. J. Hore
We describe how the semiclassical theory of radical pair recombination reactions recently introduced by two of us [D. E. Manolopoulos and P. J. Hore, J. Chem. Phys. 139, 124106 (20…
An improved semiclassical theory of radical pair recombination reactions
David E. Manolopoulos, P. J. Hore
We present a practical semiclassical method for computing the electron spin dynamics of a radical in which the electron spin is hyperfine coupled to a large number of nuclear spins…
How to remove the spurious resonances from ring polymer molecular dynamics
Mariana Rossi, Michele Ceriotti, David E. Manolopoulos
Two of the most successful methods that are presently available for simulating the quantum dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring polyme…
i-PI: A Python interface for ab initio path integral molecular dynamics simulations
Michele Ceriotti, Joshua More, David E. Manolopoulos
Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio mol…