We thank Martin Beyer, Motoyuki Shiga, Janos Kiss, Padmesh Anjukandi, Martin Krupicka, and Marcus Böckmann for fruitful discussions. We are grateful to Deutsche Forschungsgemeinsschaft (Reinhart Koselleck Grant to D.M.), Alexander von Humboldt Stiftung (Humboldt Fellowships to J.R.A), the Catalan Government (Beatriu de Pinós Fellowship to J.R.A.), as well as Fonds der Chemischen Industrie (to D.M.) for partial financial support. The calculations were carried out using resources from NIC Jülich, BOVILAB@RUB, Rechnerverbund-NRW, Wroclaw Supercomputer Center (WCSS), the Galera-ACTION Cluster, and the Academic Computer Center in Gdańsk (CI TASK).
Force-Transformed Free-Energy Surfaces and Trajectory-Shooting Simulations Reveal the Mechano-Stereochemistry of Cyclopropane Ring-Opening Reactions†
Article first published online: 21 JUN 2011
Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Volume 123, Issue 31, pages 7243–7246, July 25, 2011
How to Cite
Dopieralski, P., Ribas-Arino, J. and Marx, D. (2011), Force-Transformed Free-Energy Surfaces and Trajectory-Shooting Simulations Reveal the Mechano-Stereochemistry of Cyclopropane Ring-Opening Reactions. Angew. Chem., 123: 7243–7246. doi: 10.1002/ange.201100399
- Issue published online: 21 JUL 2011
- Article first published online: 21 JUN 2011
- Manuscript Revised: 1 APR 2011
- Manuscript Received: 17 JAN 2011
- Deutsche Forschungsgemeinsschaft
- Alexander von Humboldt Stiftung
- Catalan Government
- Fonds der Chemischen Industrie
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