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 Energycall_made. J. Chem. Theory Comput., 13 (2017), 1219-1228.
A. C. Vaucher, M. Reiher, external pageMolecular Propensity as a Driver for Explorative Reactivity Studies.call_made 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.call_made 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.call_made J. Comput. Chem., 37 (2015), 805-812.
M. P. Haag, A. C. Vaucher, M. Bosson, S. Redon, M. Reiher, external pageInteractive Chemical Reactivity Explorationcall_made. ChemPhysChem, 15 (2014), 3301–3319.
M. P. Haag, M. Reiher, external pageStudying Chemical Reactivity in a Virtual Environmentcall_made. Faraday Discuss., 169 (2014), 89-118.
M. P. Haag, M. Reiher, external pageReal-Time Quantum Chemistrycall_made. Int. 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 Explorationcall_made. ChemPhysChem, 12 (2011), 3204–3213.
K. H. Marti, M. Reiher, external pageHaptic Quantum Chemistrycall_made, 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 pageJ. Chem. Theory Comput.call_made (also available on external pagearXivcall_made)