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Interactive chemical reactivity exploration.

  • 2014-09-11
Published in:
  • Chemphyschem : a European journal of chemical physics and physical chemistry. - 2014
chemical reactivity
haptic quantum chemistry
interactive quantum chemistry
potential energy surfaces
real-time quantum chemistry
English Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures might fail in such situations because of the high-dimensionality of the potential energy surface. Here, we propose the concept of interactive chemical reactivity exploration to effectively introduce the chemist's intuition into the search process. We employ a haptic pointer device with force feedback to allow the operator the direct manipulation of structures in three dimensions along with simultaneous perception of the quantum mechanical response upon structure modification as forces. We elaborate on the details of how such an interactive exploration should proceed and which technical difficulties need to be overcome. All reactivity-exploration concepts developed for this purpose have been implemented in the samson programming environment.
Language
  • English
Open access status
green
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https://sonar.ch/global/documents/57570
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