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, 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, 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 Exploration. ChemPhysChem, 15 (2014), 3301–3319.
M. P. Haag, M. Reiher, Studying Chemical Reactivity in a Virtual Environment. Faraday Discuss., 169 (2014), 89-118.
M. P. Haag, M. Reiher, Real-Time Quantum Chemistry. Int. J. Quantum Chem., 113 (2013), 8-20.
K. H. Marti, M. Reiher, Haptic Quantum Chemistry, J. Comput. Chem., 30 (2009), 2010-2020.