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David E. Manolopoulos
Researcher at University of Oxford
Publications - 197
Citations - 17458
David E. Manolopoulos is an academic researcher from University of Oxford. The author has contributed to research in topics: Path integral formulation & Potential energy surface. The author has an hindex of 68, co-authored 193 publications receiving 15866 citations. Previous affiliations of David E. Manolopoulos include St Patrick's College, Maynooth & Dresden University of Technology.
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A rigorous test of the statistical model for atom–diatom insertion reactions
TL;DR: In this article, the statistical model of atom-diatom insertion reactions is combined with coupled-channel capture theory and used to calculate differential cross sections for the reactions of C(1D), N(2D), O( 1D) and S(1d) with H2.
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Nuclear quantum effects and hydrogen bond fluctuations in water
TL;DR: It is shown from an analysis of ab initio simulations that take proper account of nuclear quantum effects that the hydrogen-bonded protons in liquid water experience significant excursions in the direction of the acceptor oxygen atoms, which result in an unexpectedly large probability of transient autoionization events.
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Derivation and reflection properties of a transmission-free absorbing potential
TL;DR: In this article, the authors derived a first order differential equation for a negative imaginary absorbing potential, −ie(r), which switches on as rapidly as possible with increasing r without causing too much reflection.
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How to remove the spurious resonances from ring polymer molecular dynamics
TL;DR: Numerically how the approximation to quantum dynamics depends on this friction is explored, with a particular emphasis on vibrational spectroscopy: a broad range of frictions approaching optimal damping give similar results, and these results are immune to both the resonance problem of RPMD and the curvature problem of CMD.
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Quantum diffusion in liquid water from ring polymer molecular dynamics
TL;DR: It is found that quantum-mechanical effects increase the self-diffusion coefficient D and decrease the relaxation times around the principal axes of the water molecule by a factor of around 1.5, and it is suggested that the main effect of the quantum fluctuations is to decrease the viscosity of the liquid by about a third.