A complete computational approach for calculating molecular properties involving any element in the periodic table
This article accounts some of the recent advances in the development of ab initio methods for the calculation of molecular response properties, involving electric, magnetic, and geometric perturbations.
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The ab initio calculation of molecular electric, magnetic and geometric properties
Radovan Bast, Ulf Ekström, Bin Gao, Trygve Helgaker, Kenneth Ruud and Andreas J. Thorvaldsen
Phys. Chem. Chem. Phys., 2011, DOI: 10.1039/C0CP01647K
The hydrogen exchange reaction H + H2 -> H2 + H is the simplest neutral bimolecular reaction and for nearly a century has been a benchmark for studying reaction dynamics.
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Until now, research has only focussed on the catalysts’ active site and not on the reaction mechanisms. Graham Hutchings, Albert Carley and colleagues at the University of Cardiff have investigated the reaction mechanism occurring on a Au/Fe2O3 catalyst and found that CO dissociates at ambient temperature when co-adsorbed with O2.
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Molecular dynamics simulations and DFT calculations support experimental observations providing some insights into mechanical and electronic properties of a molecular shuttle working in acetonitrile solution.
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