List of works - William H. Green

A Collaborative Informatics Infrastructure for Multi-Scale Science

article

A Signature of Roaming Dynamics in the Thermal Decomposition of Ethyl Nitrite: Chirped-Pulse Rotational Spectroscopy and Kinetic Modeling

scientific article published on 13 October 2014

A combined photoionization time-of-flight mass spectrometry and laser absorption spectrometry flash photolysis apparatus for simultaneous determination of reaction rates and product branching

scientific article published on 01 July 2018

A detailed kinetic model for combustion synthesis of titania from TiCl4

A graph-convolutional neural network model for the prediction of chemical reactivity.

scientific article published on 26 November 2018

A kinetic and thermochemical database for organic sulfur and oxygen compounds

scientific article published in May 2015

A robotic platform for flow synthesis of organic compounds informed by AI planning

scientific article published on 08 August 2019

A theoretical and experimental kinetic study of phenyl radical addition to butadiene

scientific article published in January 2005

Ab initio aqueous thermochemistry: application to the oxidation of hydroxylamine in nitric acid solution

scientific article published on 22 September 2007

Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach

scientific article published on 27 June 2019

Accurate and efficient method for predicting thermochemistry of furans and ortho-arynes: expansion of the bond-centered group additivity method

scientific article published in June 2006

Accurate and efficient method for predicting thermochemistry of polycyclic aromatic hydrocarbons - bond-centered group additivity

scientific article published in October 2004

Addition to "Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment"

scientific article published on 19 December 2019

An experimental and modeling study of vacuum residue upgrading in supercritical water

An extensible framework for capturing solvent effects in computer generated kinetic models

scientific article published on 5 March 2013

Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software

scientific article published in 2023

Automatic estimation of pressure-dependent rate coefficients

scientific article published on 7 December 2011

Automatic mechanism generation for pyrolysis of di-tert-butyl sulfide.

scientific article published on 19 July 2016

Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back

scientific article published on 21 December 2023

Chemically activated formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones

scientific article

Combining experiment and theory to elucidate the role of supercritical water in sulfide decomposition

scientific article published in May 2014

Communication: full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O.

scientific article published in June 2013

Computed rate coefficients and product yields for c-C5H5 + CH3 --> products

scientific article published in August 2009

Computer-Assisted Retrosynthesis Based on Molecular Similarity.

scientific article published on 16 November 2017

Continuous Thermal Oxidation of Alkenes with Nitrous Oxide in a Packed Bed Reactor

Cooperative Co0 /CoII Sites Stabilized by a Perovskite Matrix Enable Selective C-O and C-C bond Hydrogenolysis of Oxygenated Arenes

scientific article published on 18 April 2019

Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment

article

Crossed beam reaction of phenyl and D5-phenyl radicals with propene and deuterated counterparts--competing atomic hydrogen and methyl loss pathways

scientific article published on 25 November 2011

Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

scientific article published on 03 April 2020

Database of small molecule thermochemistry for combustion

scientific article published on 29 August 2012

Deep Learning of Activation Energies

scientific article published on 01 April 2020

Dehydration of isobutanol and the elimination of water from fuel alcohols

scientific article published on 24 July 2013

Detailed chemical kinetic modeling of JP-10 (exo-tetrahydrodicyclopentadiene) high-temperature oxidation: Exploring the role of biradical species in initial decomposition steps

scientific article published on 24 January 2012

Detailed kinetic model for hexyl sulfide pyrolysis and its desulfurization by supercritical water

scientific article published on 01 May 2019

Direct Determination of the Simplest Criegee Intermediate (CH2OO) Self Reaction Rate.

scientific article published on 13 June 2014

Direct Kinetics and Product Measurement of Phenyl Radical + Ethylene

scientific article published on 17 March 2020

Direct Measurement of Radical-Catalyzed C6H6 Formation from Acetylene and Validation of Theoretical Rate Coefficients for C2H3 + C2H2 and C4H5 + C2H2 Reactions

scientific article published on 25 March 2020

Direct kinetic measurements of reactions between the simplest Criegee intermediate CH2OO and alkenes.

scientific article

Economic and environmental benefits of higher-octane gasoline.

scientific article published on 28 May 2014

Exchange-correlation functionals from ab initio electron densities

First-principles thermochemistry for the production of TiO2 from TiCl4.

scientific article published on 19 April 2007

From benzene to naphthalene: direct measurement of reactions and intermediates of phenyl radicals and acetylene

scientific article published on 04 October 2019

Generating transition states of isomerization reactions with deep learning

scientific article published on 01 October 2020

Global dynamic optimization for parameter estimation in chemical kinetics

scientific article published in January 2006

High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions

scientific article published in 2022

High-temperature oxidation chemistry of n-butanol--experiments in low-pressure premixed flames and detailed kinetic modeling

scientific article published on 12 October 2011

Intramolecular hydrogen migration in alkylperoxy and hydroperoxyalkylperoxy radicals: accurate treatment of hindered rotors

scientific article published in May 2010

Kinetics of Intramolecular Phenyl Migration and Fused Ring Formation in Hexylbenzene Radicals

article

Large Intermediates in Hydrazine Decomposition: A Theoretical Study of the N3H5 and N4H6 Potential Energy Surfaces

scientific article published on 22 May 2019

Learning to Optimize Molecular Geometries Using Reinforcement Learning

scientific article published on 20 January 2021

Learnings from exchange-correlation potentials

Machine Learning in Computer-Aided Synthesis Planning.

scientific article

Measurements and automated mechanism generation modeling of OH production in photolytically initiated oxidation of the neopentyl radical

scientific article

Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanism

scientific article published on 01 January 2019

Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG).

scientific article published on 10 January 2018

Modelling gas-phase synthesis of single-walled carbon nanotubes on iron catalyst particles

scholarly article in Carbon, vol. 46 no. 3, March 2008

Natural Gas and Cellulosic Biomass: A Clean Fuel Combination? Determining the Natural Gas Blending Wall in Biofuel Production

scientific article published on 10 June 2015

New pathways for formation of acids and carbonyl products in low-temperature oxidation: the Korcek decomposition of γ-ketohydroperoxides

scientific article published on 17 July 2013

Oxidative Desulfurization of Middle-Distillate Fuels Using Activated Carbon and Power Ultrasound

article published in 2012

Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation

scientific article published on 01 May 2018

Predicted reaction rates of H(x)N(y)O(z) intermediates in the oxidation of hydroxylamine by aqueous nitric acid

scientific article published on 25 July 2008

Predicting solvation energies for kinetic modeling

article

Predictive Kinetics: A New Approach for the 21st Century

Pressure and temperature dependence of the reaction of vinyl radical with alkenes III: measured rates and predicted product distributions for vinyl + butene

scientific article published in November 2009

Pressure and temperature dependence of the reaction of vinyl radical with ethylene

scientific article

Pressure-dependent kinetics of peroxy radicals formed in isobutanol combustion

scientific article published on 26 August 2020

Quantum rate coefficients and kinetic isotope effect for the reaction Cl + CH4 → HCl + CH3 from ring polymer molecular dynamics

scientific article published on 7 March 2014

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

scientific article published on 13 June 2019

Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics

scientific article published in March 2013

Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry

scientific article published on 08 May 2020

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

article

Reaction Pathways, Thermodynamics, and Kinetics of Cyclopentanone Oxidation Intermediates: A Theoretical Approach

scientific article published on 30 October 2019

Reaction of phenyl radical with propylene as a possible source of indene and other polycyclic aromatic hydrocarbons: an ab initio/RRKM-ME study

scientific article published on 13 April 2012

Response of Different Types of Sulfur Compounds to Oxidative Desulfurization of Jet Fuel

article

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O((3)P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects

scientific article published on 14 December 2012

Ring-polymer molecular dynamics: rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D)).

scientific article published on December 2014

Role of O2 + QOOH in low-temperature ignition of propane. 1. Temperature and pressure dependent rate coefficients

scientific article published on 26 March 2012

SCScore: Synthetic Complexity Learned from a Reaction Corpus.

scientific article

Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry

article

Stress Test for Quantum Dynamics Approximations: Deep Tunneling in the Muonium Exchange Reaction D + HMu → DMu + H.

scientific article

Structure of polymer-stabilized magnetic fluids: small-angle neutron scattering and mean-field lattice modeling

scientific article published in June 2004

Supercritical Water Desulfurization of Organic Sulfides Is Consistent with Free-Radical Kinetics

article

Temperature and Molecular Size Dependence of the High-Pressure Limit

scientific article published in August 2003

Temperature-dependent kinetics of the vinyl radical (C2H3) self-reaction

scientific article

The electrostatic origin of Abraham's solute polarity parameter

scientific article published in April 2005

The role of catalyst in supercritical water desulfurization

article

Theoretical kinetics study of the O(³P) + CH₄/CD₄ hydrogen abstraction reaction: the role of anharmonicity, recrossing effects, and quantum mechanical tunneling

scientific article published on 29 April 2014

Thermochemical properties and group values for nitrogen-containing molecules

scientific article published on 28 August 2008

Thermochemistry and Group Additivity Values for Fused Two-Ring Species and Radicals

scientific article published on 09 April 2019

Thermochemistry and Kinetics of Intermolecular Addition of Radicals to Toluene and Alkylaromatics

article

Toward a Comprehensive Model of the Synthesis of TiO2Particles from TiCl4

article

Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods

scientific article published on 22 December 2017

Upgrading and desulfurization of heavy oils by supercritical water

article

Using Machine Learning To Predict Suitable Conditions for Organic Reactions

scientific article published on 16 November 2018

Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate

scientific article published on 19 December 2012

List of works by William H. Green

A Collaborative Informatics Infrastructure for Multi-Scale Science

A Signature of Roaming Dynamics in the Thermal Decomposition of Ethyl Nitrite: Chirped-Pulse Rotational Spectroscopy and Kinetic Modeling

A combined photoionization time-of-flight mass spectrometry and laser absorption spectrometry flash photolysis apparatus for simultaneous determination of reaction rates and product branching

A detailed kinetic model for combustion synthesis of titania from TiCl4

A graph-convolutional neural network model for the prediction of chemical reactivity.

A kinetic and thermochemical database for organic sulfur and oxygen compounds

A robotic platform for flow synthesis of organic compounds informed by AI planning

A theoretical and experimental kinetic study of phenyl radical addition to butadiene

Ab initio aqueous thermochemistry: application to the oxidation of hydroxylamine in nitric acid solution

Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach

Accurate and efficient method for predicting thermochemistry of furans and ortho-arynes: expansion of the bond-centered group additivity method

Accurate and efficient method for predicting thermochemistry of polycyclic aromatic hydrocarbons - bond-centered group additivity

Addition to "Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment"

An experimental and modeling study of vacuum residue upgrading in supercritical water

An extensible framework for capturing solvent effects in computer generated kinetic models

Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software

Automatic estimation of pressure-dependent rate coefficients

Automatic mechanism generation for pyrolysis of di-tert-butyl sulfide.

Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back

Chemically activated formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones

Combining experiment and theory to elucidate the role of supercritical water in sulfide decomposition

Communication: full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O.

Computed rate coefficients and product yields for c-C5H5 + CH3 --> products

Computer-Assisted Retrosynthesis Based on Molecular Similarity.

Continuous Thermal Oxidation of Alkenes with Nitrous Oxide in a Packed Bed Reactor

Cooperative Co0 /CoII Sites Stabilized by a Perovskite Matrix Enable Selective C-O and C-C bond Hydrogenolysis of Oxygenated Arenes

Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment

Crossed beam reaction of phenyl and D5-phenyl radicals with propene and deuterated counterparts--competing atomic hydrogen and methyl loss pathways

Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

Database of small molecule thermochemistry for combustion

Deep Learning of Activation Energies

Dehydration of isobutanol and the elimination of water from fuel alcohols

Detailed chemical kinetic modeling of JP-10 (exo-tetrahydrodicyclopentadiene) high-temperature oxidation: Exploring the role of biradical species in initial decomposition steps

Detailed kinetic model for hexyl sulfide pyrolysis and its desulfurization by supercritical water

Direct Determination of the Simplest Criegee Intermediate (CH2OO) Self Reaction Rate.

Direct Kinetics and Product Measurement of Phenyl Radical + Ethylene

Direct Measurement of Radical-Catalyzed C6H6 Formation from Acetylene and Validation of Theoretical Rate Coefficients for C2H3 + C2H2 and C4H5 + C2H2 Reactions

Direct kinetic measurements of reactions between the simplest Criegee intermediate CH2OO and alkenes.

Economic and environmental benefits of higher-octane gasoline.

Exchange-correlation functionals from ab initio electron densities

First-principles thermochemistry for the production of TiO2 from TiCl4.

From benzene to naphthalene: direct measurement of reactions and intermediates of phenyl radicals and acetylene

Generating transition states of isomerization reactions with deep learning

Global dynamic optimization for parameter estimation in chemical kinetics

High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions

High-temperature oxidation chemistry of n-butanol--experiments in low-pressure premixed flames and detailed kinetic modeling

Intramolecular hydrogen migration in alkylperoxy and hydroperoxyalkylperoxy radicals: accurate treatment of hindered rotors

Kinetics of Intramolecular Phenyl Migration and Fused Ring Formation in Hexylbenzene Radicals

Large Intermediates in Hydrazine Decomposition: A Theoretical Study of the N3H5 and N4H6 Potential Energy Surfaces

Learning to Optimize Molecular Geometries Using Reinforcement Learning

Learnings from exchange-correlation potentials

Machine Learning in Computer-Aided Synthesis Planning.

Measurements and automated mechanism generation modeling of OH production in photolytically initiated oxidation of the neopentyl radical

Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanism

Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG).

Modelling gas-phase synthesis of single-walled carbon nanotubes on iron catalyst particles

Natural Gas and Cellulosic Biomass: A Clean Fuel Combination? Determining the Natural Gas Blending Wall in Biofuel Production

New pathways for formation of acids and carbonyl products in low-temperature oxidation: the Korcek decomposition of γ-ketohydroperoxides

Oxidative Desulfurization of Middle-Distillate Fuels Using Activated Carbon and Power Ultrasound

Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation

Predicted reaction rates of H(x)N(y)O(z) intermediates in the oxidation of hydroxylamine by aqueous nitric acid

Predicting solvation energies for kinetic modeling

Predictive Kinetics: A New Approach for the 21st Century

Pressure and temperature dependence of the reaction of vinyl radical with alkenes III: measured rates and predicted product distributions for vinyl + butene

Pressure and temperature dependence of the reaction of vinyl radical with ethylene

Pressure-dependent kinetics of peroxy radicals formed in isobutanol combustion

Quantum rate coefficients and kinetic isotope effect for the reaction Cl + CH4 → HCl + CH3 from ring polymer molecular dynamics

RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application

Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics

Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

Reaction Pathways, Thermodynamics, and Kinetics of Cyclopentanone Oxidation Intermediates: A Theoretical Approach

Reaction of phenyl radical with propylene as a possible source of indene and other polycyclic aromatic hydrocarbons: an ab initio/RRKM-ME study

Response of Different Types of Sulfur Compounds to Oxidative Desulfurization of Jet Fuel

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O((3)P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects

Ring-polymer molecular dynamics: rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D)).

Role of O2 + QOOH in low-temperature ignition of propane. 1. Temperature and pressure dependent rate coefficients

SCScore: Synthetic Complexity Learned from a Reaction Corpus.

Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry