Center for Molecular Modeling - R.J. Meier

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

wim — Fri, 30 Sep 2011 11:48:01 +0000

V. Van Speybroeck, R.J. Meier

Chemical Society Reviews

32 (3), 151-157

2003

Abstract

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.

DOI

http://dx.doi.org/10.1039/B210410P

Private attachment

03 chem. soc. rev. 32(3)151 van speybroeck.pdf

The calculation of thermodynamic properties of molecules

wim — Tue, 13 Sep 2011 12:27:32 +0000

V. Van Speybroeck, R. Gani, R.J. Meier

Chemical Society Reviews

39, 1764-1779

2010

Abstract

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).

DOI

http://dx.doi.org/10.1039/B809850F

Private attachment

10 chem. soc. rev. 39(5)1764 van speybroeck.pdf

On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts

wim — Mon, 17 Oct 2011 11:31:55 +0000

V. Van Speybroeck, M. Waroquier, J.G. de Vries, R.J. Meier

Talk

Conference / event / venue

11th International Conference on Theoretical Aspects of Catalysis

Berlin, Germany

Sunday, 11 June, 2006 to Wednesday, 14 June, 2006

On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts

wim — Mon, 17 Oct 2011 11:18:59 +0000

V. Van Speybroeck, J.G. de Vries, R.J. Meier, M. Waroquier

http://oasys2.confex.com/acs/232nm/techprogram/P987427.HTM

Talk

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

Abstract (private)

INOR 62 - On the activity of rhodium phosphoramidite asymmetric hydrogenation catalysts.pdf