63 citations · 143 across the 4 of their papers we have counts for
3 papers · 1 filter
Integrated Reaction Path Processing from Sampled Structure Sequences
Michael A. Heuer, Alain C. Vaucher, Moritz P. Haag +1
Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about che…
Interactive Chemical Reactivity Exploration
Moritz P. Haag, Alain C. Vaucher, Mael Bosson +2
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…
Real-time Quantum Chemistry
Moritz P. Haag, Markus Reiher
Significant progress in the development of efficient and fast algorithms for quantum chemical calculations has been made in the past two decades. The main focus has always been the…