ReviewChemical science2023
Quantum chemical calculations for reaction prediction in the development of synthetic methodologies.
Review in Chemical science, 2023. 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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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.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
10 citing papers in PubMed.
- Article
- Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation.Molecular biomedicine · 2026Review
- De Novo-Designed Peptide-Engineered Multimodal Platform for Post-Ischemic Stroke Tissue Repair.Advanced materials (Deerfield Beach, Fla.) · 2026Article
- URVAvis: A Graphical User Interface for the Visual Mechanistic Analysis of Chemical Reactions Based on the Unified Reaction Valley Approach.The journal of physical chemistry. A · 2026Article
- Article
- Tandem Reactivity of Metal-Carbon and Carbon-Silicon Bonds in Mononuclear α-Silyl Organolithium or Organosodium Complexes Towards CO, COAngewandte Chemie (International ed. in English) · 2026Article
- A scalable and quantum-accurate foundation model for biomolecular force fields via linearly tensorized quadrangle attention.Nature communications · 2026Article
- An Accurate and Efficient Reaction Path Search with Iteratively Trained Neural Network Potential: Answering the Passerini Mechanism Controversy.Journal of chemical theory and computation · 2026Article
- Copper-catalyzed direct regioselective C5-H alkylation reactions of functionalized indoles with α-diazomalonates.Chemical science · 2025Article
- Theoretical Analysis of Coordination Geometries in Transition Metal-Histidine Complexes Using Quantum Chemical Calculations.Molecules (Basel, Switzerland) · 2024Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Quantum chemical calculations have been used in the development of synthetic methodologies to analyze the reaction mechanisms of the developed reactions. Their ability to estimate chemical reaction pathways, including transition state energies and connected equilibria, has led researchers to embrace their use in predicting unknown reactions. This perspective highlights strategies that leverage quantum chemical calculations for the prediction of reactions in the discovery of new methodologies. Selected examples demonstrate how computation has driven the development of unknown reactions, catalyst design, and the exploration of synthetic routes to complex molecules prior to often laborious, costly, and time-consuming experimental investigations.
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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.