R.J. Meier

A recent development in computational chemistry: chemical reactions from first principles molecular dynamics simulations

V. Van Speybroeck, R.J. Meier
Chemical Society Reviews
32 (3), 151-157


First-principles molecular dynamics simulations have recently been found an effective tool to study a large variety of chemical problems. Finite temperature simulations reveal unique information, including explicit dynamical effects and the evaluation of proper free energy differences. Moreover, dynamics simulations reveal information on the flexibility of molecular systems, and elucidate, often otherwise inaccessible, mechanistic details of chemical reactions. In addition this methodology allows the study of larger, periodic, systems, revealing computationally unique information which may be directly compared to experiments on realistic chemical systems. A variety of examples will be given, although most focus on the important field of catalysis.

The calculation of thermodynamic properties of molecules

V. Van Speybroeck, R. Gani, R.J. Meier
Chemical Society Reviews
39, 1764-1779


Thermodynamic data are key in the understanding and design of chemical processes. Next to the experimental evaluation of such data, computational methods are valuable and sometimes indispensable tools in obtaining heats of formation and Gibbs free energies. The major toolboxes to obtain such quantities by computation are quantum mechanical methods and group contribution methods. Although a lot of progress was made over the last decade, for the majority of chemical species we are still quite a bit away from what is often referred to as chemical accuracy, i.e. ‘1 kcal mol−1’. Currently, for larger molecules the combination of group contribution methods with group additive values that are determined with the best available computational ab initio methods seems to be a viable alternative to obtain thermodynamic properties near chemical accuracy. New developments and full use of existing tools may lead to further improvements (critical review, 83 references).

On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts


Conference / event / venue 

232nd ACS National Meeting, Division of Inorganic Chemistry, Section Organometallic: Catalysis
San Francisco, California, USA
Sunday, 10 September, 2006 to Thursday, 14 September, 2006
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