Haptic & Interactive Quantum Chemistry

Main content

For the exploration of chemical reactivity we developed a new approach which we call Haptic Quantum Chemistry as it exploits our tactile sense to physically experience quantum mechanical forces that are exerted between reactants on molecular fragments. This novel concept opens up a new dimension to the chemist's intuition toward chemical reactivity and reaction mechanisms.

A. C. Vaucher, M. Reiher, Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower EnergyJ. Chem. Theory Comput.13 (2017), 1219-1228.

A. C. Vaucher, M. Reiher, Molecular Propensity as a Driver for Explorative Reactivity Studies. J. Chem. Inf. Model., 56 (2016), 1470-1478.

A. H. Mühlbach, A. C. Vaucher, M. Reiher, Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies. J. Chem. Theory Comput., 12 (2016), 1228-1235.

A. C. Vaucher, M . P. Haag, M. Reiher, Real-time feedback from iterative electronic structure calculations. J. Comput. Chem., 37 (2015), 805-812.

M. P. Haag, A. C. Vaucher, M. Bosson, S. Redon, M. Reiher, Interactive Chemical Reactivity ExplorationChemPhysChem15 (2014), 3301–3319.

M. P. Haag, M. Reiher, Studying Chemical Reactivity in a Virtual EnvironmentFaraday Discuss.169 (2014), 89-118.

M. P. Haag, M. Reiher, Real-Time Quantum ChemistryInt. J. Quantum Chem.113 (2013), 8-20.

K. H. Marti, M. Reiher, Haptic Quantum Chemistry, J. Comput. Chem., 30 (2009), 2010-2020.

Demonstration Movie

Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy

Published in J. Chem. Theory Comput. (also available on arXiv)

Incorrect SCF convergence during a hydrogen abstraction in methane
Incorrect SCF convergence during a manipulation of a hydrogen atom in ethane
Incorrect SCF convergence during a rotation around the double bond of ethene
Incorrect SCF convergence during radical polymerization of ethene
Incorrect SCF convergence during a Corey-Chaykovsky reaction
Incorrect SCF convergence during the oxidation of hydrogen by the iron oxide cation
 
 
Page URL: http://www.reiher.ethz.ch/research/haptic-quantum-chemistry.html
Fri Jun 23 03:22:39 CEST 2017
© 2017 Eidgenössische Technische Hochschule Zürich