Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
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Date
2024-10-17
Publication Type
Journal Article
ETH Bibliography
yes
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Abstract
Automated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexity of the tasks and in the amount of generated data. An efficient and intuitive way for an operator to interact with these data and to steer virtual experiments is required. Here, we introduce Heron, a graphical user interface that allows for advanced human-machine interactions with quantum chemical exploration campaigns into molecular structure and reactivity. Heron offers access to interactive and automated explorations of chemical reactions with standard electronic structure modules, haptic force feedback, microkinetic modeling, and refinement of data by automated correlated calculations including black-box complete active space calculations. It is tailored to the exploration and analysis of vast chemical reaction networks. We show how interoperable modules enable advanced workflows and pave the way for routine low-entrance-barrier access to advanced modeling techniques.
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Publication status
published
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Book title
Journal / series
Volume
128 (41)
Pages / Article No.
9028 - 9044
Publisher
American Chemical Society
Event
Edition / version
Methods
Software
Geographic location
Date collected
Date created
Subject
Chemical Calculations; Chemical Reactions; Mathematical Methods; Molecular Structure; Software
Organisational unit
03736 - Reiher, Markus / Reiher, Markus
Notes
Funding
180544 - NCCR Catalysis (phase I) (SNF)
ETH-43 20-2 - A New Multi-Configuration Quantum Theory: Exploiting a Coupled Cluster Ansatz for a Transcorrelated Multi-Reference Wave Function (ETHZ)
ETH-44 20-1 - Towards First-Principles-Guided Automated Reaction Control (ETHZ)
ETH-43 20-2 - A New Multi-Configuration Quantum Theory: Exploiting a Coupled Cluster Ansatz for a Transcorrelated Multi-Reference Wave Function (ETHZ)
ETH-44 20-1 - Towards First-Principles-Guided Automated Reaction Control (ETHZ)