Haptic & Interactive Quantum Chemistry

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, external pageSteering Orbital Optimization out of Local Minima and Saddle Points Toward Lower EnergyJ. Chem. Theory Comput.13 (2017), 1219-1228.

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

A. H. Mühlbach, A. C. Vaucher, M. Reiher, external pageAccelerating 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, external pageReal-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, external pageInteractive Chemical Reactivity ExplorationChemPhysChem15 (2014), 3301–3319.

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

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

M. P. Haag, K. H. Marti, M. Reiher, external pageGeneration of Potential Energy Surfaces in High Dimensions and Their Haptic ExplorationChemPhysChem12 (2011), 3204–3213.

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

Demonstration Movie

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

Published in external pageJ. Chem. Theory Comput. (also available on external pagearXiv)

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Incorrect SCF convergence during a hydrogen abstraction in methane
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Incorrect SCF convergence during a manipulation of a hydrogen atom in ethane
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Incorrect SCF convergence during a rotation around the double bond of ethene
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Incorrect SCF convergence during radical polymerization of ethene
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Incorrect SCF convergence during a Corey-Chaykovsky reaction
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Incorrect SCF convergence during the oxidation of hydrogen by the iron oxide cation
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