ArticleNature chemistry2014
Discovering chemistry with an ab initio nanoreactor.
Article in Nature chemistry, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 86 papers.
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Who cites it
86 citing papers in PubMed.
- Development of a Conformational Sampling Method for Transition State Structures With Diverse Active Bond Lengths.Journal of computational chemistry · 2026Article
- Improvements in chemical reaction pathway exploration algorithms and dataset generation.Scientific data · 2026Article
- Reaction Enumeration Based on NBO-Informed Molecular Graphs.Journal of computational chemistry · 2026Article
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- Automated Discovery of Reactive Events via Hypergraph Mining of Ab Initio Atomistic Simulations.Journal of chemical theory and computation · 2026Article
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- Exploring chemistry and catalysis by biasing skewed distributions via deep learning.Nature communications · 2026Article
- Reaction Discovery in Porous Materials Using Periodic Nanoreactor Molecular Dynamics.Angewandte Chemie (International ed. in English) · 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
- Quantum chemistry - from the first steps to linear-scaling electronic structure methods.Pure and applied chemistry. Chimie pure et appliquee · 2025Review
- Lifelong Machine Learning Potentials for Chemical Reaction Network Explorations.Journal of chemical theory and computation · 2025Article
- Computational Exploration of Polymer Mechanochemistry: Quantitation of Activation Force and Systematic Discovery of Reaction Sites by the Extended Artificial Force-Induced Reaction Method.Journal of the American Chemical Society · 2025Article
- Large language model guided automated reaction pathway exploration.Communications chemistry · 2025Article
- Combining Fast Exploration with Accurate Reweighting in the OPES-eABF Hybrid Sampling Method.Journal of chemical theory and computation · 2025Article
- Development of Parallel On-the-FlyJournal of chemical theory and computation · 2025Article
- Molecular dynamics-guided reaction discovery reveals endoperoxide-to-alkoxy radical isomerization as key branching point in α-pinene ozonolysis.Nature communications · 2025Article
- Article
- 3T-VASP: fast ab-initio electrochemical reactor via multi-scale gradient energy minimization.Nature communications · 2024Article
- Two P, Ten P, White P, Red P: Mechanistic Exploration of the Oligomerization of Red Phosphorus from Diphosphorus with the Ab Initio Nanoreactor.Inorganic chemistry · 2024Article
- Predicting Collision-Induced-Dissociation Tandem Mass Spectra (CID-MS/MS) Using Ab Initio Molecular Dynamics.Journal of chemical information and modeling · 2024Article
26 more citing papers are in PubMed but not listed here.
Corrections and comments
- Commented on by
- Erratum issued
Authors and funding
6 authors.
Funding
Abstract
Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provide detailed physical insight. Although theoretical and computational studies have generally focused on specific processes or mechanistic hypotheses, recent methodological and computational advances harken the advent of their principal role in discovery. Here we report the development and application of the ab initio nanoreactor--a highly accelerated first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. Using the nanoreactor, we show new pathways for glycine synthesis from primitive compounds proposed to exist on the early Earth, which provide new insight into the classic Urey-Miller experiment. These results highlight the emergence of theoretical and computational chemistry as a tool for discovery, in addition to its traditional role of interpreting experimental findings.
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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.