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Updated: Jul 14, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Computational structure-activity relationships in H2 storage: how placement of N atoms affects release temperatures
Eric Clot1, Odile Eisenstein, Robert H Crabtree
1Institut Charles Gerhardt, Université Montpellier 2, CNRS, cc 1501, 34095, Montpellier cedex 5, France.
Abstract:
DFT(B3PW91) calculations show that release of H2 is greatly favored thermodynamically in five membered rings over six and by the incorporation of N atoms into the rings, either as ring atoms or as ring substituents, particularly in 1,3 positions.
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