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 page Steering Orbital Optimization out of Local Minima and Saddle Points Toward Lower Energy. J. Chem. Theory Comput., 13 (2017), 1219-1228.
A. C. Vaucher, M. Reiher, external page 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, external page 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, external page 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, external page Interactive Chemical Reactivity Exploration. ChemPhysChem, 15 (2014), 3301–3319.
M. P. Haag, M. Reiher, external page Studying Chemical Reactivity in a Virtual Environment. Faraday Discuss., 169 (2014), 89-118.
M. P. Haag, M. Reiher, external page Real-Time Quantum Chemistry. Int. J. Quantum Chem., 113 (2013), 8-20.
M. P. Haag, K. H. Marti, M. Reiher, external page Generation of Potential Energy Surfaces in High Dimensions and Their Haptic Exploration. ChemPhysChem, 12 (2011), 3204–3213.
K. H. Marti, M. Reiher, external page 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 external page J. Chem. Theory Comput. (also available on external page arXiv)
