Formulation of the reaction coordinate
1970/11/01 by Kenichi Fukui, Ken–ichi Fukui · 3,537 citations
Chemistry · Engineering · #Altmetrics #Citation #Computer science #Icon #Information retrieval #Molecular spectroscopy and chirality #Social media #Surface Chemistry and Catalysis #Various Chemistry Research Topics #World Wide Web
paper · doi:10.1021/j100717a029
published in The Journal of Physical Chemistry 74(23), 4161-4163 (American Chemical Society)
openalex publication_date 1970/11/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Abstract
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTFormulation of the reaction coordinateKenichi FukuiCite this: J. Phys. Chem. 1970, 74, 23, 4161–4163Publication Date (Print):November 1, 1970Publication History Published online1 May 2002Published inissue 1 November 1970https://pubs.acs.org/doi/10.1021/j100717a029https://doi.org/10.1021/j100717a029research-articleACS PublicationsRequest reuse permissionsArticle Views3800Altmetric-Citations3028LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts
Cited by
- Intrinsic reaction coordinate: Calculation, bifurcation, and automated search
- A DFT study for the regioselective 1,3-dipolar cycloadditions of nitrile N-oxides toward alkynylboronates
- Cooperative P–H Bond Activation with Ruthenium and Iridium Carbene Complexes
- Understanding Mobile Particles in Solid-State Materials: From the Perspective of Potential Energy Surfaces
- Mechanism and origins of enantioselectivity of iridium-catalyzed atroposelective intermolecular C(sp2)-H silylation: A ligand-enabled axial chirality transfer strategy
- Comparing Force Field Treatments in QM/MM Studies of the SARS-CoV-2 RNA-Dependent RNA Polymerase (RdRp) Mechanism
- A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations
- Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces
- Insights into the Catalytic Activity of a Metagenome-Derived Urethanase
- Metal-dependent pathway selection in Co( iii )- and Rh( iii )-catalyzed C–H activation–alkyne coupling: a DFT study
- Computational mechanistic elucidation of NIR-triggered acetonitrile Photorelease in a ruthenium Photocage
- Cobalt-catalyzed enantioselective radical hydroamination of alkenes with N -fluorobenzenesulfonimides: theoretical insight of enantio-determining S N 2-like reductive elimination
- Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
- Anticipating the Selectivity of Intramolecular Cyclization Reaction Pathways with Neural Network Potentials
- Mechanistic insights into Ni–Al co-catalyzed alkyne carbophosphination enabled by C–P bond activation
- A molecular electron density theory investigation of the mechanism of intramolecular [3+2] cycloaddition (32CA) with the participation of nitrile N -oxide and ethene molecular segments
- Hierarchical friction memory leads to subdiffusive configurational dynamics of fast-folding proteins
- Theoretical Investigation on Lithographic Properties of Zinc–Oxo and Cadmium–Oxo Clusters Ligated with Differently Substituted Benzoic Acids
- Theoretical Study of the Elimination Kinetics of Carboxylic Acid Derivatives in the Gas Phase. Decomposition of 2-Chloropropionic Acid
- Roaming Radicals
- Understanding chemical reactions within a generalized Hamilton–Jacobi framework
- Ab Initio Characterization of C2H4N2 Isomers: Structures, electronic energies, spectroscopic parameters and formation pathways
- The dynamical significance of valley-ridge inflection points
- Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit. [europepmc]
- Understanding the mechanism of the intramolecular stetter reaction. A DFT study. [europepmc]
- Identification of simple reaction coordinates from complex dynamics. [europepmc]
- Perspective: chemical dynamics simulations of non-statistical reaction dynamics. [europepmc]
- A Molecular Electron Density Theory Study of the Reactivity of Azomethine Imine in [3+2] Cycloaddition Reactions. [europepmc]
- Calculating curly arrows from ab initio wavefunctions. [europepmc]
- A Molecular Electron Density Theory Study of the Chemoselectivity, Regioselectivity, and Diastereofacial Selectivity in the Synthesis of an Anticancer Spiroisoxazoline derived from α-Santonin. [europepmc]
- Unveiling the Different Chemical Reactivity of Diphenyl Nitrilimine and Phenyl Nitrile Oxide in [3+2] Cycloaddition Reactions with (R)-Carvone through the Molecular Electron Density Theory. [europepmc]
- Unveiling the Lewis Acid Catalyzed Diels-Alder Reactions Through the Molecular Electron Density Theory. [europepmc]
- The Participation of 3,3,3-Trichloro-1-nitroprop-1-ene in the [3 + 2] Cycloaddition Reaction with Selected Nitrile N -Oxides in the Light of the Experimental and MEDT Quantum Chemical Study. [europepmc]
- Absence of Intermediates in the BINOL-Derived Mg(II)/Phosphate-Catalyzed Desymmetrizative Ring Expansion of 1-Vinylcyclobutanols. [europepmc]
- Design, Synthesis, Chemical and Biochemical Insights Into Novel Hybrid Spirooxindole-Based p53-MDM2 Inhibitors With Potential Bcl2 Signaling Attenuation. [europepmc]
- A combined experimental and theoretical study on the reactivity of nitrenes and nitrene radical anions. [europepmc]
- New 1,2,3-Triazoles from (R)-Carvone: Synthesis, DFT Mechanistic Study and In Vitro Cytotoxic Evaluation. [europepmc]
- Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis. [europepmc]
- A molecular electron density theory study of the participation of tetrazines in aza-Diels-Alder reactions. [europepmc]
- Totally green cellulose conversion into bio-oil and cellulose citrate using molten citric acid in an open system: synthesis, characterization and computational investigation of reaction mechanisms. [europepmc]
- Understanding the mechanism and regioselectivity of the copper(i) catalyzed [3 + 2] cycloaddition reaction between azide and alkyne: a systematic DFT study. [europepmc]
- Highly diastereoselective construction of novel dispiropyrrolo[2,1- a ]isoquinoline derivatives via multicomponent 1,3-dipolar cycloaddition of cyclic diketones-based tetrahydroisoquinolinium N -ylides. [europepmc]
- On the Question of the Formation of Nitro-Functionalized 2,4-Pyrazole Analogs on the Basis of Nitrylimine Molecular Systems and 3,3,3-Trichloro-1-Nitroprop-1-Ene. [europepmc]
- Computational Studies of Rubber Ozonation Explain the Effectiveness of 6PPD as an Antidegradant and the Mechanism of Its Quinone Formation. [europepmc]
- The Glycine N -Methyltransferase Case Study: Another Challenge for QM-Cluster Models? [europepmc]
- Atomically precise ultrasmall copper cluster for room-temperature highly regioselective dehydrogenative coupling. [europepmc]
- A 21st Century View of Allowed and Forbidden Electrocyclic Reactions. [europepmc]
- Unveiling the Antioxidative Potential of Galangin: Complete and Detailed Mechanistic Insights through Density Functional Theory Studies. [europepmc]
Related