On the public citation graph

Symmetry numbers, not statistical factors, should be used in absolute rate theory and in Broensted relations

https://doi.org/10.1021/ja00478a009
0 signed · 207 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.
Claim with ORCID
Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1016/j.phytochem.2021.112831zenodo-depositor-declared
A detailed DFT-based study of the free radical scavenging activity and mechanism of daphnetin in physiological environments
inferred← citeshttps://doi.org/10.1016/j.phytochem.2021.112950zenodo-depositor-declared
Modeling the peroxyl radical scavenging behavior of Carnosic acid: Mechanism, kinetics, and effects of physiological environments
inferred← citeshttps://doi.org/10.1016/j.phytochem.2023.113608zenodo-depositor-declared
Insights on the antiradical capacity and mechanism of phytocannabinoids: H-abstraction and electron transfer processes in physiological media and the influence of the acid-base equilibrium
inferred← citeshttps://doi.org/10.1002/9780470141649.ch5openalex-snapshot
Adaptive Path‐Integral Monte Carlo Methods for Accurate Computation of Molecular Thermodynamic Properties
inferred← citeshttps://doi.org/10.1002/aic.12446openalex-snapshot
Construction of an ab initio kinetic model for industrial ethane pyrolysis
inferred← citeshttps://doi.org/10.1002/aic.15139openalex-snapshot
Group additive kinetic modeling for carbon‐centered radical addition to oxygenates and β‐scission of oxygenates
inferred← citeshttps://doi.org/10.1002/aic.17483openalex-snapshot
Effects of surface species and homogeneous reactions on rates and selectivity in ethane oxidation on oxide catalysts
inferred← citeshttps://doi.org/10.1002/ange.202503915openalex-snapshot
A Phenomenological Symmetry Rule for Chemical Reactivity Under Vibrational Strong Coupling
inferred← citeshttps://doi.org/10.1002/anie.202503915openalex-snapshot
A Phenomenological Symmetry Rule for Chemical Reactivity Under Vibrational Strong Coupling
inferred← citeshttps://doi.org/10.1002/bbpc.19820860509openalex-snapshot
Recent Developments in Transition State Theory
inferred← citeshttps://doi.org/10.1002/chin.197834073openalex-snapshot
ChemInform Abstract: SYMMETRY NUMBERS, NOT STATISTICAL FACTORS, SHOULD BE USED IN ABSOLUTE RATE THEORY AND IN BROENSTED RELATIONS
inferred← citeshttps://doi.org/10.1002/chin.200225237openalex-snapshot
ChemInform Abstract: Neutral Products from Gas Phase Rearrangements of Simple Carbocations.
inferred← citeshttps://doi.org/10.1002/cphc.200700469openalex-snapshot
Carbon‐Centered Radical Addition and β‐Scission Reactions: Modeling of Activation Energies and Pre‐exponential Factors
inferred← citeshttps://doi.org/10.1002/cphc.200900509openalex-snapshot
Hydrogen Radical Additions to Unsaturated Hydrocarbons and the Reverse β‐Scission Reactions: Modeling of Activation Energies and Pre‐Exponential Factors
inferred← citeshttps://doi.org/10.1002/cphc.201400039openalex-snapshot
Kinetic Modeling of α‐Hydrogen Abstractions from Unsaturated and Saturated Oxygenate Compounds by Carbon‐Centered Radicals
inferred← citeshttps://doi.org/10.1002/cphc.201500396openalex-snapshot
The Impact of Resonance Stabilization on the Intramolecular Hydrogen‐Atom Shift Reactions of Hydrocarbon Radicals
inferred← citeshttps://doi.org/10.1002/jcc.21336openalex-snapshot
Rate coefficients for the reaction of OH with CF3CH2CH3 (HFC‐263fb) between 200 and 400 K: Ab initio, DFT, and transition state theory calculations
inferred← citeshttps://doi.org/10.1002/jcc.23409openalex-snapshot
A computational methodology for accurate predictions of rate constants in solution: Application to the assessment of primary antioxidant activity
inferred← citeshttps://doi.org/10.1002/jcc.23788openalex-snapshot
Symmetry calculation for molecules and transition states
inferred← citeshttps://doi.org/10.1002/kin.20226openalex-snapshot
Variational transition‐state theory study of the atmospheric reaction OH + O3 → HO2 + O2
inferred← citeshttps://doi.org/10.1002/kin.20902openalex-snapshot
Automatic Mechanism and Kinetic Model Generation for Gas‐ and Solution‐Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges
inferred← citeshttps://doi.org/10.1002/kin.21540openalex-snapshot
Radical scavenging behavior of butylated hydroxytoluene against oxygenated free radicals in physiological environments: Insights from DFT calculations
inferred← citeshttps://doi.org/10.1002/kin.550120305openalex-snapshot
Evaluation of the rate coefficients and arrhenius parameters of hydrogen atom transfer reactions. II. Application of the method
inferred← citeshttps://doi.org/10.1002/poc.4421openalex-snapshot
Computational analysis of peroxyl radical scavenging capacity of coumestrol: insights into kinetics and reaction mechanisms
inferred← citeshttps://doi.org/10.1002/qua.23145openalex-snapshot
DFT studies of homogeneous catalysis in the gas phase: Dehydration kinetics of several tertiary alcohols with hydrogen chloride
inferred← citeshttps://doi.org/10.1002/qua.25665openalex-snapshot
Computational strategies for predicting free radical scavengers' protection against oxidative stress: Where are we and what might follow?
inferred← citeshttps://doi.org/10.1002/qua.25686openalex-snapshot
Eyringpy : A program for computing rate constants in the gas phase and in solution
inferred← citeshttps://doi.org/10.1002/slct.202301437openalex-snapshot
Multitarget Mechanisms of 5‐hydroxy Ferulic Acid for Cancer Prevention: A Computational Chemistry Study
inferred← citeshttps://doi.org/10.1007/978-1-4471-5307-8_21openalex-snapshot
Statistical Rate Theory in Combustion: An Operational Approach
inferred← citeshttps://doi.org/10.1007/bf01132799openalex-snapshot
MCSCF reaction-path energetics and thermal rate-constants for the reaction of3NH with H2
inferred← citeshttps://doi.org/10.1007/s00214-007-0328-0openalex-snapshot
Symmetry numbers and chemical reaction rates
inferred← citeshttps://doi.org/10.1007/s00214-020-02612-0openalex-snapshot
Rate rules for hydrogen abstraction reaction kinetics of polycyclic aromatic hydrocarbons and vinyl radical
inferred← citeshttps://doi.org/10.1007/s00214-025-03176-7openalex-snapshot
Mechanistic and kinetic study on reactions of cycloalkenes and singlet oxygen
inferred← citeshttps://doi.org/10.1007/s00894-007-0235-2openalex-snapshot
Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of difluoromethane by the hydroxyl radical
inferred← citeshttps://doi.org/10.1007/s11144-012-0518-1openalex-snapshot
Kinetics of 1,6-hydrogen migration in alkyl radical reaction class
inferred← citeshttps://doi.org/10.1016/0009-2614(80)85361-9openalex-snapshot
Analysis of an energy minimization method for locating transition states on potential energy hypersurfaces
inferred← citeshttps://doi.org/10.1016/0009-2614(83)80452-7openalex-snapshot
Deconvolution of overall kinetic data down to the elementary rate constants for a process with an intermediate
inferred← citeshttps://doi.org/10.1016/0009-2614(88)87458-xopenalex-snapshot
Photodissociation dynamics of the D2H+ molecular ion
inferred← citeshttps://doi.org/10.1016/0022-2364(81)90110-4openalex-snapshot
Metal-nitroxyl interactions. 23. Dinitroxyl adducts of paramagnetic metal complexes
inferred← citeshttps://doi.org/10.1016/0166-1280(89)85015-8openalex-snapshot
Some aspects of mathematical chemistry of equilibrium and rate processes: steps towards a completely non-empirical computer design of syntheses
inferred← citeshttps://doi.org/10.1016/0898-1221(86)90413-xopenalex-snapshot
An interplay between the phenomenon of chemical isomerism and symmetry requirements: A perennial source of stimuli for molecular-structure concepts, as well as for algebraic and computational chemistry
inferred← citeshttps://doi.org/10.1016/b978-0-08-033986-3.50044-6openalex-snapshot
AN INTERPLAY BETWEEN THE PHENOMENON OF CHEMICAL ISOMERISM AND SYMMETRY REQUIREMENTS: A PERENNIAL SOURCE OF STIMULI FOR MOLECULAR-STRUCTURE CONCEPTS, AS WELL AS FOR ALGEBRAIC AND COMPUTATIONAL CHEMISTRY††Dedicated to the 50th anniversary of the publishing of Pólya's Hauptsatz[234].
inferred← citeshttps://doi.org/10.1016/b978-0-44-456349-1.00010-6openalex-snapshot
Transition state theory
inferred← citeshttps://doi.org/10.1016/j.cej.2012.07.014openalex-snapshot
Genesys: Kinetic model construction using chemo-informatics
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2022.137682openalex-snapshot
Reactions of nicotine and the hydroxyl radical in the environment: Theoretical insights into the mechanism, kinetics and products
inferred← citeshttps://doi.org/10.1016/j.chemphys.2005.10.014openalex-snapshot
Real-time dynamics in complex quantum systems
inferred← citeshttps://doi.org/10.1016/j.combustflame.2018.05.011openalex-snapshot
Decomposition and isomerization of 1-pentanol radicals and the pyrolysis of 1-pentanol
inferred← citeshttps://doi.org/10.1016/j.combustflame.2018.08.022openalex-snapshot
A Physics-based approach to modeling real-fuel combustion chemistry – III. Reaction kinetic model of JP10
inferred← citeshttps://doi.org/10.1016/j.comptc.2015.12.010openalex-snapshot
A deeper insight on the radical scavenger activity of two simple coumarins toward OOH radical
inferred← citeshttps://doi.org/10.1016/j.cpc.2019.106947openalex-snapshot
KinBot: Automated stationary point search on potential energy surfaces
inferred← citeshttps://doi.org/10.1016/j.cplett.2018.02.040openalex-snapshot
Theoretical kinetics study of the reactions CHClBr + HBr ⇄ CH2ClBr + Br, CCl2Br + HBr ⇄ CHCl2Br + Br and CClBr2 + HBr ⇄ CHClBr2 + Br
inferred← citeshttps://doi.org/10.1016/j.cplett.2019.137004openalex-snapshot
The radical scavenging activity of natural ramalin: A mechanistic and kinetic study
inferred← citeshttps://doi.org/10.1016/j.cplett.2025.141890openalex-snapshot
Tunneling splitting energy vs. tunneling rate constant: An empirical computational corroboration
inferred← citeshttps://doi.org/10.1016/j.cplett.2025.142393openalex-snapshot
Theoretical insights into the radical scavenging activity of catecholamines in physiological environments: a comprehensive study
inferred← citeshttps://doi.org/10.1016/j.ejmech.2025.117803openalex-snapshot
Design, synthesis and evaluation of anticancer and antioxidant properties of phenolic derivatives incorporating 4H-pyran/1,4-dihydropyridine/1,3-dihydropyrimidinone scaffolds
inferred← citeshttps://doi.org/10.1016/j.gca.2016.06.039openalex-snapshot
Theoretical calculation of oxygen equilibrium isotope fractionation factors involving various NO molecules, OH, and H2O and its implications for isotope variations in atmospheric nitrate
inferred← citeshttps://doi.org/10.1016/j.gca.2019.01.004openalex-snapshot
Kinetic clumped isotope fractionation during the thermal generation and hydrogen exchange of methane
inferred← citeshttps://doi.org/10.1016/j.ijbiomac.2024.138044openalex-snapshot
A comprehensive DFT-based study of the antioxidant properties of monolignols: Mechanism, kinetics, and influence of physiological environments
inferred← citeshttps://doi.org/10.1016/j.inoche.2026.116864openalex-snapshot
Unveiling the synergistic effect of CO2 on BH3-NH3 interactions: Simultaneous hydrogen release and carbon capture
inferred← citeshttps://doi.org/10.1016/j.jtice.2025.105993openalex-snapshot
Studying the mechanism of hydrogen production through the HO radical capture reaction of the anion BH 4 −
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.118277openalex-snapshot
Assessment of the free radical scavenging potential of cannabidiol under physiological conditions: Theoretical and experimental investigations
inferred← citeshttps://doi.org/10.1016/j.molliq.2022.119908openalex-snapshot
Tautomerism and antioxidant power of sulfur-benzo[h]quinoline: DFT and molecular docking studies
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122140openalex-snapshot
Evaluation of the radical scavenging potency and mechanism of natural phenolamides: A DFT study
inferred← citeshttps://doi.org/10.1016/j.molliq.2023.122193openalex-snapshot
The hydroperoxyl antiradical activity of natural chalcones in physiological environments: Theoretical insights into the mechanism, kinetics and pH effects
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.125336openalex-snapshot
Is lecanoric acid a good antioxidant?
inferred← citeshttps://doi.org/10.1016/j.molliq.2024.126028openalex-snapshot
OH radical initiated oxidative degradation of imidacloprid in the environment: An assessment of breakdown kinetics and environmental hazards
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.140631openalex-snapshot
The degradation of methyl orange by OH radicals in aqueous environments: A DFT study on the mechanism, kinetics, temperature and pH effects
inferred← citeshttps://doi.org/10.1016/j.pecs.2010.06.006openalex-snapshot
Kinetics of elementary reactions in low-temperature autoignition chemistry
inferred← citeshttps://doi.org/10.1016/j.pecs.2022.101019openalex-snapshot
Chemical kinetics of cyclic ethers in combustion
inferred← citeshttps://doi.org/10.1016/j.phytochem.2021.112670openalex-snapshot
Are thymol, rosefuran, terpinolene and umbelliferone good scavengers of peroxyl radicals?
inferred← citeshttps://doi.org/10.1016/j.polymdegradstab.2021.109483openalex-snapshot
Modelling the mechanism and kinetics of the radical scavenging activity of iminostilbene
inferred← citeshttps://doi.org/10.1016/j.polymdegradstab.2023.110483openalex-snapshot
Hydroxyl radical-initialized polymerization and degradation of N-vinylpyrrolidone in lipid and aqueous environments
inferred← citeshttps://doi.org/10.1016/j.proci.2004.08.127openalex-snapshot
A theoretical and experimental kinetic study of phenyl radical addition to butadiene
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.01.012openalex-snapshot
Theoretical and experimental studies on mechanism and rate constant for the Baeyer–Villiger oxidation of cyclohexanone by H2O2 in phenol
inferred← citeshttps://doi.org/10.1016/s0066-4103(08)60278-1openalex-snapshot
Permutation Symmetry in NMR Relaxation and Exchange
inferred← citeshttps://doi.org/10.1016/s0167-7306(08)60376-2openalex-snapshot
Chapter 5 Free-energy correlations and reaction mechanisms
inferred← citeshttps://doi.org/10.1016/s0920-5861(99)00073-5openalex-snapshot
Kinetic modeling of acid-catalyzed oil refining processes
inferred← citeshttps://doi.org/10.1016/s1071-9687(01)80009-5openalex-snapshot
Neutral products from gas phase rearrangements of simple carbocations
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00104openalex-snapshot
Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00917openalex-snapshot
In Silico Study of the Radical Scavenging Activities of Natural Indole-3-Carbinols
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00500openalex-snapshot
Reproducing the Reaction Route Map on the Shape Space from Its Quotient by the Complete Nuclear Permutation-Inversion Group
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00321openalex-snapshot
Cyclopropenyl Anions: Carbon Tunneling or Diradical Formation? A Contest between Jahn–Teller and Hund
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00701openalex-snapshot
EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants—A Code for Automatically Predicting the Thermal Kinetics of Reactions
inferred← citeshttps://doi.org/10.1021/acs.joc.0c02258openalex-snapshot
Theoretical and Experimental Studies of the Antioxidant and Antinitrosant Activity of Syringic Acid
inferred← citeshttps://doi.org/10.1021/acs.joc.3c00193openalex-snapshot
Examination of the Antioxidant Activity of Psoralidin: Computational Mechanistic Study and Impact on the ROS Level in Human Keratinocytes
inferred← citeshttps://doi.org/10.1021/acs.joc.4c00611openalex-snapshot
Unveiling the Antioxidative Potential of Galangin: Complete and Detailed Mechanistic Insights through Density Functional Theory Studies
inferred← citeshttps://doi.org/10.1021/acs.joc.4c00851openalex-snapshot
Mechanistic Insights into the Antioxidant and Pro-oxidant Activities of Bromophenols from Marine Algae: A DFT Investigation
inferred← citeshttps://doi.org/10.1021/acs.joc.4c02837openalex-snapshot
A Comprehensive Experimental and Theoretical Investigation of the Antioxidant Properties of Hispidin and Isohispidin
inferred← citeshttps://doi.org/10.1021/acs.joc.6c01881openalex-snapshot
The Radical Scavenging Activity of Kinetin: Mechanisms, Kinetics, and the Effects of pH and Solvent Polarity
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c00210openalex-snapshot
Comment on “Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment”
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c06558openalex-snapshot
Automated Reaction Kinetics of Gas-Phase Organic Species over Multiwell Potential Energy Surfaces
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c01743openalex-snapshot
Study of the Mechanism and Kinetics of the Radical Scavenging Activity of 2-Mercaptoimidazole
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b01668openalex-snapshot
Group Additive Kinetics for Hydrogen Transfer Between Oxygenates
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c04179openalex-snapshot
The Mechanism and Kinetics of Hydroxyl Radical Polymerization of Nonionized Acrylic Acid and Its Derivatives in Aqueous Solution
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b06531openalex-snapshot
Predicted Chemical Activation Rate Constants for HO2 + CH2NH: The Dominant Role of a Hydrogen-Bonded Pre-reactive Complex
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c01212openalex-snapshot
Viewpoint: The Classical Symmetry Number
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c03201openalex-snapshot
A Chemical Space Perspective on Diastereomeric Barriers in Alkylperoxy-to-Hydroperoxyalkyl Isomerization
inferred← citeshttps://doi.org/10.1021/acs.jpca.8b09024openalex-snapshot
Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b00936openalex-snapshot
Dissociative Photoionization of the C7H8 Isomers Cycloheptatriene and Toluene: Looking at Two Sides of the Same Coin Simultaneously
inferred← citeshttps://doi.org/10.1021/acs.jpca.9b11434openalex-snapshot
Addition to “Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment”
inferred← citeshttps://doi.org/10.1021/acs.jpcb.0c02439openalex-snapshot
Thermodynamic and Kinetic Studies of the Radical Scavenging Behavior of Hydralazine and Dihydralazine: Theoretical Insights
inferred← citeshttps://doi.org/10.1021/acs.jpcb.4c05366openalex-snapshot
Reactions of Diphenylamine with OH Radicals in the Environment: Theoretical Insights into the Mechanism, Kinetics, Temperature, and pH Effects
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b05160openalex-snapshot
Is Indolinonic Hydroxylamine a Promising Artificial Antioxidant?
inferred← citeshttps://doi.org/10.1021/acs.jpcb.9b08912openalex-snapshot
Antioxidant Activities of Monosubstituted Indolinonic Hydroxylamines: A Thermodynamic and Kinetic Study
inferred← citeshttps://doi.org/10.1021/acsearthspacechem.3c00025openalex-snapshot
Thermochemistry and Kinetics of the OH- and Cl-Initiated Degradation Pathways of the HCFC-132b Atmospheric Pollutant
inferred← citeshttps://doi.org/10.1021/acsomega.0c02306openalex-snapshot
Is Usnic Acid a Promising Radical Scavenger?
inferred← citeshttps://doi.org/10.1021/acsomega.0c03646openalex-snapshot
In Silico Evaluation of the Radical Scavenging Mechanism of Mactanamide
inferred← citeshttps://doi.org/10.1021/acsomega.0c04144openalex-snapshot
Substituent Effects on the N–H Bond Dissociation Enthalpies, Ionization Energies, Acidities, and Radical Scavenging Behavior of 3,7-Disubstituted Phenoxazines and 3,7-Disubstituted Phenothiazines
inferred← citeshttps://doi.org/10.1021/acsomega.2c02974openalex-snapshot
A Potent Antioxidant Sesquiterpene, Abelsaginol, from Abelmoschus sagittifolius : Experimental and Theoretical Insights
inferred← citeshttps://doi.org/10.1021/acsomega.3c05964openalex-snapshot
Antiradical Activity of Lignans from Cleistanthus sumatranus: Theoretical Insights into the Mechanism, Kinetics, and Solvent Effects
inferred← citeshttps://doi.org/10.1021/acsomega.9b02782openalex-snapshot
Hydroxyl Radical Scavenging of Indole-3-Carbinol: A Mechanistic and Kinetic Study
inferred← citeshttps://doi.org/10.1021/cr050205wopenalex-snapshot
Modeling the Kinetics of Bimolecular Reactions
inferred← citeshttps://doi.org/10.1021/cr500488popenalex-snapshot
Theoretical Chemical Kinetics in Tropospheric Chemistry: Methodologies and Applications
inferred← citeshttps://doi.org/10.1021/ct900420eopenalex-snapshot
Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions
inferred← citeshttps://doi.org/10.1021/ie030130ropenalex-snapshot
Analysis of Fundamental Reaction Rates in the Methanol-to-Olefins Process on ZSM-5 as a Basis for Reactor Design and Operation
inferred← citeshttps://doi.org/10.1021/ja4034439openalex-snapshot
New Pathways for Formation of Acids and Carbonyl Products in Low-Temperature Oxidation: The Korcek Decomposition of γ-Ketohydroperoxides
inferred← citeshttps://doi.org/10.1021/ja960481fopenalex-snapshot
Medium Effects on the Rates of Stereomutation of a Pair of Diastereomeric Cyclopropanones. Ground State Stabilization in Nucleophilic Solvents Induces Deviation from Solvent Polarity Controlled Behavior
inferred← citeshttps://doi.org/10.1021/ja962857vopenalex-snapshot
Theoretical Study of the Gas Phase Decomposition of Glycolic, Lactic, and 2-Hydroxyisobutyric Acids
inferred← citeshttps://doi.org/10.1021/jp001666iopenalex-snapshot
Pressure-Dependent NMR Spectroscopy Indicates That Internal Rotation of Gas-Phase Formamide Follows Statistical Kinetics
inferred← citeshttps://doi.org/10.1021/jp047490sopenalex-snapshot
Glycolaldehyde + OH Gas Phase Reaction: A Quantum Chemistry + CVT/SCT Approach
inferred← citeshttps://doi.org/10.1021/jp056117xopenalex-snapshot
Isopropylcyclopropane + OH Gas Phase Reaction: A Quantum Chemistry + CVT/SCT Approach
inferred← citeshttps://doi.org/10.1021/jp209029popenalex-snapshot
Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 2. Accurate Thermal Rate Constants
inferred← citeshttps://doi.org/10.1021/jp503056uopenalex-snapshot
Following Molecules through Reactive Networks: Surface Catalyzed Decomposition of Methanol on Pd(111), Pt(111), and Ni(111)
inferred← citeshttps://doi.org/10.1021/jp511017zopenalex-snapshot
Reactivity–Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions
inferred← citeshttps://doi.org/10.1021/jp953329topenalex-snapshot
Gas-Phase Ion Dynamics and Chemistry
inferred← citeshttps://doi.org/10.1021/jp973273yopenalex-snapshot
Direct Dynamics Quasiclassical Trajectory Study of the Thermal Stereomutations of Cyclopropane
inferred← citeshttps://doi.org/10.1021/jp991561jopenalex-snapshot
Gas-Phase Ni+(2D5/2) + n-C4H10 Reaction Dynamics in Real Time: Experiment and Statistical Modeling Based on Density Functional Theory
inferred← citeshttps://doi.org/10.1021/jp993991fopenalex-snapshot
Gas-Phase Nuclear Magnetic Resonance Study of Berry Pseudorotation of SF 4 . Comparison of Experimental and Calculated Kinetic Parameters and Falloff Kinetics
inferred← citeshttps://doi.org/10.1029/gl014i001p00091openalex-snapshot
Comment on “Heavy ozone in the stratosphere”
inferred← citeshttps://doi.org/10.1029/rg025i008p01609openalex-snapshot
Mechanisms and observations for isotope fractionation of molecular species in planetary atmospheres
inferred← citeshttps://doi.org/10.1039/b100149nopenalex-snapshot
Mechanism of the 1-C4H9 + O reaction and the kinetics of the intermediate 1-C4H9O radical
inferred← citeshttps://doi.org/10.1039/b306833aopenalex-snapshot
Ab initio, DFT and transition state theory calculations on 1,2-HF, HCI and CIF elimination reactions from CH 2 F–CH 2 Cl
inferred← citeshttps://doi.org/10.1039/b507101aopenalex-snapshot
Kinetics and mechanism of the β-alanine + OH gas phase reaction: A quantum mechanical approach
inferred← citeshttps://doi.org/10.1039/b919479gopenalex-snapshot
Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions
inferred← citeshttps://doi.org/10.1039/c0cp00380hopenalex-snapshot
Intramolecular competition in the photodissociation of C3D3 radicals at 248 and 193 nm
inferred← citeshttps://doi.org/10.1039/c3cp53223bopenalex-snapshot
Theoretical investigations into the nucleation of silica growth in basic solution part II – derivation and benchmarking of a first principles kinetic model of solution chemistry
inferred← citeshttps://doi.org/10.1039/c7cp04964aopenalex-snapshot
Reaction kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by H atoms
inferred← citeshttps://doi.org/10.1039/c7cp07771hopenalex-snapshot
Ab initio derived group additivity model for intramolecular hydrogen abstraction reactions
inferred← citeshttps://doi.org/10.1039/c9cp04688gopenalex-snapshot
Comparing the performances of various density functionals for modelling the mechanisms and kinetics of bimolecular free radical reactions in aqueous solution
inferred← citeshttps://doi.org/10.1039/c9ra08381bopenalex-snapshot
A theoretical study of the radical scavenging activity of natural stilbenes
inferred← citeshttps://doi.org/10.1039/d0cp03205kopenalex-snapshot
Heavy atom tunnelling on XeF 6 pseudorotation
inferred← citeshttps://doi.org/10.1039/d0nj01567aopenalex-snapshot
Thermodynamic and kinetic studies of the antiradical activity of 5-hydroxymethylfurfural: computational insights
inferred← citeshttps://doi.org/10.1039/d0nj03753bopenalex-snapshot
Substitution effects on the antiradical activity of hydralazine: a DFT analysis
inferred← citeshttps://doi.org/10.1039/d0ra02681fopenalex-snapshot
The antioxidant activity of natural diterpenes: theoretical insights
inferred← citeshttps://doi.org/10.1039/d0ra04013dopenalex-snapshot
A thermodynamic and kinetic study of the antioxidant activity of natural hydroanthraquinones
inferred← citeshttps://doi.org/10.1039/d0ra06555bopenalex-snapshot
The radical scavenging activity of moracins: theoretical insights
inferred← citeshttps://doi.org/10.1039/d1cp04372bopenalex-snapshot
CH 2 + O 2 : reaction mechanism, biradical and zwitterionic character, and formation of CH 2 OO, the simplest Criegee intermediate
inferred← citeshttps://doi.org/10.1039/d1nj00666eopenalex-snapshot
Insights into the mechanisms and kinetics of the hydroperoxyl radical scavenging activity of Artepillin C
inferred← citeshttps://doi.org/10.1039/d1nj03557fopenalex-snapshot
Another look at reactions of 4-hydroxycoumarin with hydroxyl radical in the environment: deprotonation and diffusion effects
inferred← citeshttps://doi.org/10.1039/d1nj04771jopenalex-snapshot
Is cannabidiolic acid an overlooked natural antioxidant? Insights from quantum chemistry calculations
inferred← citeshttps://doi.org/10.1039/d1ra01360bopenalex-snapshot
Is natural fraxin an overlooked radical scavenger?
inferred← citeshttps://doi.org/10.1039/d1ra06632copenalex-snapshot
The radical scavenging activity of muriolide in physiological environments: mechanistic and kinetic insights into double processes
inferred← citeshttps://doi.org/10.1039/d2fd00029fopenalex-snapshot
Stereoisomer-dependent unimolecular kinetics of 2,4- dimethyloxetanyl peroxy radicals
inferred← citeshttps://doi.org/10.1039/d2nj00377eopenalex-snapshot
Insights on the kinetics and mechanisms of the peroxyl radical scavenging capacity of caftaric acid: the important role of the acid–base equilibrium
inferred← citeshttps://doi.org/10.1039/d2ra02311copenalex-snapshot
The hydroperoxyl antiradical activity of natural hydroxycinnamic acid derivatives in physiological environments: the effects of pH values on rate constants
inferred← citeshttps://doi.org/10.1039/d2ra05907jopenalex-snapshot
The radical scavenging activity of glycozolidol in physiological environments: a quantum chemical study
inferred← citeshttps://doi.org/10.1039/d3nj01800hopenalex-snapshot
The radical scavenging activity of 4-mercaptoimidazole: theoretical insights into the mechanism, kinetics and solvent effects
inferred← citeshttps://doi.org/10.1039/d3nj03068gopenalex-snapshot
Computational insights on the antioxidant, antinitrosant, and xanthine oxidase inhibitory capacities of neobavaisoflavone
inferred← citeshttps://doi.org/10.1039/d3nj03344aopenalex-snapshot
The antioxidant activity of tetrahydrofuran lignans from Anogeissus rivularis : theoretical insights into the radical scavenging activity and enzyme inhibition
inferred← citeshttps://doi.org/10.1039/d3ra00458aopenalex-snapshot
Feruloylmonotropeins: promising natural antioxidants in Paederia scandens
inferred← citeshttps://doi.org/10.1039/d3ra03820copenalex-snapshot
The alkoxy radical polymerization of N -vinylpyrrolidone in organic solvents: theoretical insight into the mechanism and kinetics
inferred← citeshttps://doi.org/10.1039/d3ra05967gopenalex-snapshot
Computational assessment of the primary and secondary antioxidant potential of alkylresorcinols in physiological media
inferred← citeshttps://doi.org/10.1039/d3ra08460dopenalex-snapshot
The radical scavenging activity of monocaffeoylquinic acids: the role of neighboring hydroxyl groups and pH levels
inferred← citeshttps://doi.org/10.1039/d4cp00726copenalex-snapshot
Modeling the kinetics of hydrogen abstraction reactions in nitrogen-containing compounds via group additivity
inferred← citeshttps://doi.org/10.1039/d4dt00789aopenalex-snapshot
Influence of acid–base equilibrium on interactions of some monofunctional coumarin Pd( ii ) complexes with biologically relevant nucleophiles-comprehensive kinetic study
inferred← citeshttps://doi.org/10.1039/d4ra05437gopenalex-snapshot
Reaction of methylene blue with OH radicals in the aqueous environment: mechanism, kinetics, products and risk assessment
inferred← citeshttps://doi.org/10.1039/d4ra07184kopenalex-snapshot
The radical scavenging activity of 1-methyl-1,4-dihydronicotinamide: theoretical insights into the mechanism, kinetics and solvent effects
inferred← citeshttps://doi.org/10.1039/d5nj00725aopenalex-snapshot
Modeling the antioxidant behavior of F420 coenzyme: a computational study
inferred← citeshttps://doi.org/10.1039/d5ra02754copenalex-snapshot
The reaction of acetamiprid with OH radicals in the environment: a theoretical study
inferred← citeshttps://doi.org/10.1039/d5ra02914gopenalex-snapshot
Insights into the antioxidant activity and metal chelation capacity of natural marine bromophenols: role of C–O–C and C–C linkages and the catechol group
inferred← citeshttps://doi.org/10.1039/d5ra03449copenalex-snapshot
Sustainable hydrogen production via CO 2 -assisted BH 3 + BH 3 reaction: a computational analysis
inferred← citeshttps://doi.org/10.1039/d5ra09849aopenalex-snapshot
Computational study of the kinetics and mechanism of radical polymerization of acrylic acid and derivatives in organic solvents
inferred← citeshttps://doi.org/10.1039/d6ra00906aopenalex-snapshot
The environmental degradation of naphthalimide, rhodamine and BODIPY fluorophores by hydroxyl radicals: a theoretical insight
inferred← citeshttps://doi.org/10.1039/d6ra03503eopenalex-snapshot
Computational study of H 2 generation from BH 3 and BH 3 − with HO˙ radical
inferred← citeshttps://doi.org/10.1039/d6ra03650copenalex-snapshot
Antioxidant and free radical scavenging potential of feruloyl amino acids and dipeptide derivatives: an experimental and theoretical investigation
inferred← citeshttps://doi.org/10.1039/d6ra04239bopenalex-snapshot
Solvent effects on the radical scavenging activity of HP-136 benzofuranone: mechanistic and kinetic insights from quantum chemical calculations
inferred← citeshttps://doi.org/10.1063/1.1525803openalex-snapshot
Microcanonical unimolecular rate theory at surfaces. I. Dissociative chemisorption of methane on Pt(111)
inferred← citeshttps://doi.org/10.1063/1.3555763openalex-snapshot
High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen
inferred← citeshttps://doi.org/10.1063/1.442168openalex-snapshot
The isotope exchange reactions H++D2⇄HD+D+ and D++H2⇄HD+H+ in the temperature range 200–300 K
inferred← citeshttps://doi.org/10.1063/1.444255openalex-snapshot
Participation of two-dimensional hindered internal rotations in activated complexes
inferred← citeshttps://doi.org/10.1063/1.453549openalex-snapshot
General classical variational treatment of the rates of bimolecular exchange and unimolecular reactions involving three bodies
inferred← citeshttps://doi.org/10.1063/1.457032openalex-snapshot
Reactant states model: Predicted k(E,J) for NO2(2A1)→O(3P)+NO(2Π), based on spectroscopic data
inferred← citeshttps://doi.org/10.1063/1.457512openalex-snapshot
Application of a general classical variational treatment of the rates of atom–diatom reactions to the H+H2 and H+I2 reactions
inferred← citeshttps://doi.org/10.1063/1.465401openalex-snapshot
Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4 at 223–2400 K
inferred← citeshttps://doi.org/10.1063/1.466071openalex-snapshot
Transition state structures and angular momentum effects in the dissociation dynamics of energy-selected C4H+8 ions
inferred← citeshttps://doi.org/10.1063/1.466230openalex-snapshot
Deuterium and carbon-13 kinetic isotope effects for the reaction of OH with CH4
inferred← citeshttps://doi.org/10.1063/1.468114openalex-snapshot
A comparison of classical trajectory and statistical unimolecular rate theory calculations of Al3 decomposition
inferred← citeshttps://doi.org/10.1063/1.478238openalex-snapshot
Application of a general classical variational theory to the F+H2→FH+H reaction
inferred← citeshttps://doi.org/10.1080/00268978700100611openalex-snapshot
Theory of molecular symmetry in dynamic N.M.R. spectra
inferred← citeshttps://doi.org/10.1080/10715762.2022.2085097openalex-snapshot
The radical scavenger capacity and mechanism of prenylated coumestan-type compounds: a DFT analysis
inferred← citeshttps://doi.org/10.1080/10715762.2025.2466685openalex-snapshot
Carboxymethylnaringenin: a promising antioxidant in the aqueous physiological environment
inferred← citeshttps://doi.org/10.1080/1539445x.2011.599708openalex-snapshot
Multiscale Modeling of Reaction and Diffusion in Zeolites: From the Molecular Level to the Reactor
inferred← citeshttps://doi.org/10.1081/cr-200047793openalex-snapshot
Single Event Kinetic Modeling of Complex Catalytic Processes
inferred← citeshttps://doi.org/10.1093/acprof:oso/9780199203864.003.0006openalex-snapshot
Bimolecular reactions, transition-state theory
inferred← citeshttps://doi.org/10.1098/rsos.211906openalex-snapshot
7-O-Galloyltricetifavan: a promising natural radical scavenger
inferred← citeshttps://doi.org/10.1139/v99-032openalex-snapshot
Classical variational rate theory portraits of the dynamical stereochemistry of the F + H2 > FH + H reaction
inferred← citeshttps://doi.org/10.1515/pac-2017-0104openalex-snapshot
Post-transition state bifurcations gain momentum – current state of the field
inferred← citeshttps://doi.org/10.1524/zpch.1982.132.1.041openalex-snapshot
Sequential Isomerism of Activated Complexes and Comparisons of Theoretical and Observed Data: A General Case of a Unimolecular Process with One Intermediate
inferred← citeshttps://doi.org/10.17760/d20398252openalex-snapshot
Improving detailed kinetic models through automated transition state theory calculations
inferred← citeshttps://doi.org/10.2514/5.9781600866081.0037.0056openalex-snapshot
Rate Coefficient Calculations for Combustion Modeling
showing the first 200 of 207
Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.