D
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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Spin-selective electron transfer reactions of radical pairs: Beyond the Haberkorn master equation
TL;DR: In this article, a general spin state selective electron transfer reaction of a radical pair and use Nakajima-Zwanzig theory to derive the master equation for the spin density operator was considered.
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Electronic structure software
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New trends in the state‐to‐state photodissociation dynamics of H2O(Ã)
TL;DR: In this article, the photofragment rotational state distributions, determined by OH(A-X) laser induced fluorescence (LIF), differ from those reported previously by Andresen and co-workers, in which water was initially prepared in the ‖01〉− level and photodissociated at 193 nm, and from those by Crim and co−workers.
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Energetics and isomerisation pathways of a lower fullerene. The Stone–Wales map for C40
TL;DR: In this paper, graph-theoretical and semi-empirical results are combined to give a picture of the energetics and isomerisations of a typical lower fullerene, C40.
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Relative stabilities of C76 isomers. A numerical test of the fullerene isolated-pentagon rule
TL;DR: In this article, the isolated-pentagon D 2 isomer was identified as the structure of lowest energy for C 76, confirming previous calculations and providing support for the isolated pentagon rule.