Nanoscale chemical reaction exploration with a quantum magnifying glass
Nanoscopic systems exhibit diverse molecular substructures by which they facilitate specific
functions. Theoretical models of them, which aim at describing, understanding, and …
functions. Theoretical models of them, which aim at describing, understanding, and …
Chemoton 2.0: autonomous exploration of chemical reaction networks
Fueled by advances in hardware and algorithm design, large-scale automated explorations
of chemical reaction space have become possible. Here, we present our approach to an …
of chemical reaction space have become possible. Here, we present our approach to an …
Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application
JP Unsleber - Journal of Chemical Information and Modeling, 2023 - ACS Publications
Autonomously exploring chemical reaction networks with first-principles methods can
generate vast data. Especially autonomous explorations without tight constraints risk getting …
generate vast data. Especially autonomous explorations without tight constraints risk getting …
Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach
While the field of first-principles explorations into chemical reaction space has been
continuously growing, the development of strategies for analyzing resulting chemical …
continuously growing, the development of strategies for analyzing resulting chemical …
[PDF][PDF] Automated exploration of chemical reaction networks
SA Grimmel - 2022 - research-collection.ethz.ch
The thorough understanding of chemical systems by means of quantum chemical
calculations requires knowledge about vast numbers of possibly relevant intermediates and …
calculations requires knowledge about vast numbers of possibly relevant intermediates and …