J
Jeremy N. Harvey
Researcher at Katholieke Universiteit Leuven
Publications - 330
Citations - 17242
Jeremy N. Harvey is an academic researcher from Katholieke Universiteit Leuven. The author has contributed to research in topics: Density functional theory & Catalysis. The author has an hindex of 71, co-authored 319 publications receiving 15686 citations. Previous affiliations of Jeremy N. Harvey include Rutherford Appleton Laboratory & Novartis.
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The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces
TL;DR: The lifetime of the phenyl cation is expected to be very short as discussed by the authors, and the minimum energy crossing point between these two surfaces, located at various levels including a hybrid method first described here, lies just above the minimum of the triplet, 0.12 kcal/mol.
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Mechanism of the hydrogenation of ketones catalyzed by trans-dihydrido(diamine)ruthenium II complexes.
Kamaluddin Abdur-Rashid,Sean E. Clapham,Alen Hadzovic,Jeremy N. Harvey,and Alan J. Lough,Robert H. Morris +5 more
TL;DR: Both theory and experiment suggest that the intramolecular heterolytic splitting of dihydrogen across the polar Ru=N bond of the amido complexes 3 and 4 is the turn-over limiting step.
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Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges
Rinaldo Poli,Jeremy N. Harvey +1 more
TL;DR: Density functional theory performs reasonably well for the difficult problem of predicting the energy splitting between different spin states of transition metal complexes, although careful calibration is needed.
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Understanding the kinetics of spin-forbidden chemical reactions
TL;DR: It is shown that in cases where the surface-hopping probability is low, the kinetics of spin-forbidden reactions will be characterised by unusually unfavourable entropies of activation, which can be expected to compete poorly with spin-allowed reactions at high temperatures (or energies).
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On the accuracy of density functional theory in transition metal chemistry
TL;DR: In this article, the authors highlight the critical role of the exchange functional, which describes such varied effects as electron self-interaction, static (or non-dynamic) correlation, and dynamic correlation.