ReviewMolecules (Basel, Switzerland)2018
A Trajectory-Based Method to Explore Reaction Mechanisms.
Review in Molecules (Basel, Switzerland), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
What it found
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Who cites it
10 citing papers in PubMed.
- Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic Simulations.Journal of chemical theory and computation · 2026Article
- Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations.Journal of chemical theory and computation · 2025Article
- Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks.The journal of physical chemistry. A · 2024Article
- Accelerating Reaction Network Explorations with Automated Reaction Template Extraction and Application.Journal of chemical information and modeling · 2023Article
- Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning.Digital discovery · 2023Article
- Barrier Height Prediction by Machine Learning Correction of Semiempirical Calculations.The journal of physical chemistry. A · 2023Article
- Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks.Journal of chemical theory and computation · 2022Article
- New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited.ACS physical chemistry Au · 2022Article
- Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis.Topics in catalysis · 2022Article
- Quantum Chemistry Calculations for Metabolomics.Chemical reviews · 2021Review
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
The tsscds method, recently developed in our group, discovers chemical reaction mechanisms with minimal human intervention. It employs accelerated molecular dynamics, spectral graph theory, statistical rate theory and stochastic simulations to uncover chemical reaction paths and to solve the kinetics at the experimental conditions. In the present review, its application to solve mechanistic/kinetics problems in different research areas will be presented. Examples will be given of reactions involved in photodissociation dynamics, mass spectrometry, combustion chemistry and organometallic catalysis. Some planned improvements will also be described.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.