ArticleThe journal of physical chemistry. A2021
First-Principles Reaction Dynamics beyond Six-Atom Systems.
Article in The journal of physical chemistry. A, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
8 citing papers in PubMed.
- Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on CJournal of chemical theory and computation · 2025Article
- Benchmark Ab Initio Mapping of the FThe journal of physical chemistry. A · 2024Article
- DFT-Based Permutationally Invariant Polynomial Potentials Capture the Twists and Turns of CJournal of chemical theory and computation · 2024Article
- Dynamics of the HCl + CThe journal of physical chemistry. A · 2024Article
- Imaging the Ion-Molecule Reaction Dynamics of OThe journal of physical chemistry. A · 2024Article
- Theoretical Insights into the Dynamics of Gas-Phase Bimolecular Reactions with Submerged Barriers.ACS physical chemistry Au · 2023Review
- Current Status of the X + CMolecules (Basel, Switzerland) · 2022Review
- Fifty years of nucleophilic substitution in the gas phase.Mass spectrometry reviews · 2021Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Moving beyond the six-atomic benchmark systems, we discuss the new age and future of first-principles reaction dynamics, which investigates complex, multichannel chemical reactions. We describe the methodology starting from the benchmark ab initio characterization of the stationary points, followed by full-dimensional potential energy surface (PES) developments and reaction dynamics computations. We highlight our composite ab initio approach providing benchmark stationary-point properties with subchemical accuracy, the Robosurfer program system enabling automatic PES development, and applications for the Cl + C
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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.