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- Hase, William L., et al. Show all 5 Authors
- Journal of the American Chemical Society 2017 v.139 no.10 pp. 3570-3590
- chemical reactions; energy; mass spectrometry; prediction
- ... In a direct dynamics simulation, the technologies of chemical dynamics and electronic structure theory are coupled so that the potential energy, gradient, and Hessian required from the simulation are obtained directly from the electronic structure theory. These simulations are extensively used to (1) interpret experimental results and understand the atomic-level dynamics of chemical reactions; (2) ...