RMG Database for Chemical Property Prediction

Johnson, Matthew S.; Dong, Xiaorui; Grinberg Dana, Alon; Chung, Yunsie; Farina, David; Gillis, Ryan J.; Liu, Mengjie; Yee, Nathan W.; Blondal, Katrin; Mazeau, Emily; Grambow, Colin A.; Payne, A. Mark; Spiekermann, Kevin A.; Pang, Hao-Wei; Goldsmith, C. Franklin; West, Richard H.; Green, William H.

doi:10.1021/acs.jcim.2c00965

RMG Database for Chemical Property Prediction

Journal Article · 12 October 2022 · Journal of Chemical Information and Modeling

DOI:https://doi.org/10.1021/acs.jcim.2c00965· OSTI ID:2420401

^[1]; ^[2]; ^[3]; ^[2]; ^[4]; ^[2]; ^[2]; Yee, Nathan W. ^[2]; ^[5]; ^[4]; Grambow, Colin A. ^[2]; ^[2]; ^[2]; ^[2]; ^[5]; ^[4]; ^[2]

Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts02139, United States; OSTI
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts02139, United States
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts02139, United States; The Wolfson Department of Chemical Engineering, Grand Technion Energy Program (GTEP), Technion─Israel Institute of Technology, Haifa3200003, Israel
Department of Chemical Engineering, Northeastern University, Boston, Massachusetts02115, United States
School of Engineering, Brown University, Providence, Rhode Island02912, United States

Not provided.

Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0014901

OSTI ID:: 2420401

Journal Information:: Journal of Chemical Information and Modeling, Journal Name: Journal of Chemical Information and Modeling Journal Issue: 20 Vol. 62; ISSN 1549-9596

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (64)

Detailed kinetic model for hexyl sulfide pyrolysis and its desulfurization by supercritical water Class, Caleb A.; Vasiliou, AnGayle K.; Kida, Yuko Physical Chemistry Chemical Physics, Vol. 21, Issue 20 https://doi.org/10.1039/c9cp00234k	journal	January 2019
Kinetic Modeling of Jet Propellant-10 Pyrolysis Vandewiele, Nick M.; Magoon, Gregory R.; Van Geem, Kevin M. Energy & Fuels, Vol. 29, Issue 1 https://doi.org/10.1021/ef502274r	journal	December 2014
Automatic mechanism generation for pyrolysis of di-tert-butyl sulfide Class, Caleb A.; Liu, Mengjie; Vandeputte, Aäron G. Physical Chemistry Chemical Physics, Vol. 18, Issue 31 https://doi.org/10.1039/c6cp02202b	journal	January 2016
Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy Chung, Yunsie; Vermeire, Florence H.; Wu, Haoyang Journal of Chemical Information and Modeling, Vol. 62, Issue 3 https://doi.org/10.1021/acs.jcim.1c01103	journal	January 2022
Predicting Infrared Spectra with Message Passing Neural Networks McGill, Charles; Forsuelo, Michael; Guan, Yanfei Journal of Chemical Information and Modeling, Vol. 61, Issue 6 https://doi.org/10.1021/acs.jcim.1c00055	journal	May 2021
Group additive modeling of substituent effects in monocyclic aromatic hydrocarbon radicals Ince, Alper; Carstensen, Hans‐Heinrich; Sabbe, Maarten AIChE Journal, Vol. 63, Issue 6 https://doi.org/10.1002/aic.15588	journal	December 2016
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model Mintz, Christina; Clark, Michael; Acree,, William E. Journal of Chemical Information and Modeling, Vol. 47, Issue 1 https://doi.org/10.1021/ci600402n	journal	December 2006
Genesys: Kinetic model construction using chemo-informatics Vandewiele, Nick M.; Van Geem, Kevin M.; Reyniers, Marie-Françoise Chemical Engineering Journal, Vol. 207-208 https://doi.org/10.1016/j.cej.2012.07.014	journal	October 2012
Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry Petersson, G. A.; Malick, David K.; Wilson, William G. The Journal of Chemical Physics, Vol. 109, Issue 24 https://doi.org/10.1063/1.477794	journal	December 1998
Oxygenate, oxyalkyl and alkoxycarbonyl thermochemistry and rates for hydrogen abstraction from oxygenates Sumathi, R.; Green, Jr., William H. Phys. Chem. Chem. Phys., Vol. 5, Issue 16 https://doi.org/10.1039/b307050f	journal	January 2003
Examining the accuracy of methods for obtaining pressure dependent rate coefficients Johnson, Matthew S.; Green, William H. Faraday Discussions, Vol. 238 https://doi.org/10.1039/d2fd00040g	journal	January 2022
A restricted-open-shell complete-basis-set model chemistry Wood, Geoffrey P. F.; Radom, Leo; Petersson, George A. The Journal of Chemical Physics, Vol. 125, Issue 9 https://doi.org/10.1063/1.2335438	journal	September 2006
Molecular Parameters for Normal Fluids. Lennard-Jones 12-6 Potential Tee, L. S.; Gotoh, Sukehiro; Stewart, W. E. Industrial & Engineering Chemistry Fundamentals, Vol. 5, Issue 3 https://doi.org/10.1021/i160019a011	journal	August 1966
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms Gao, Connie W.; Allen, Joshua W.; Green, William H. Computer Physics Communications, Vol. 203 https://doi.org/10.1016/j.cpc.2016.02.013	journal	June 2016
Extensive High-Accuracy Thermochemistry and Group Additivity Values for Halocarbon Combustion Modeling Farina, David S.; Sirumalla, Sai Krishna; Mazeau, Emily J. Industrial & Engineering Chemistry Research, Vol. 60, Issue 43 https://doi.org/10.1021/acs.iecr.1c03076	journal	October 2021
Thermochemistry and Group Additivity Values for Fused Two-Ring Species and Radicals Lai, Lawrence; Khanniche, Sarah; Green, William H. The Journal of Physical Chemistry A, Vol. 123, Issue 15 https://doi.org/10.1021/acs.jpca.9b01065	journal	March 2019
Modeling nitrogen chemistry in combustion Glarborg, Peter; Miller, James A.; Ruscic, Branko Progress in Energy and Combustion Science, Vol. 67 https://doi.org/10.1016/j.pecs.2018.01.002	journal	July 2018
Thermochemistry Prediction and Automatic Reaction Mechanism Generation for Oxygenated Sulfur Systems: A Case Study of Dimethyl Sulfide Oxidation Gillis, Ryan J.; Green, William H. ChemSystemsChem, Vol. 2, Issue 4 https://doi.org/10.1002/syst.201900051	journal	February 2020
Gaussian-4 theory Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan The Journal of Chemical Physics, Vol. 126, Issue 8 https://doi.org/10.1063/1.2436888	journal	February 2007
Proper Use of the DIPPR 801 Database for Creation of Models, Methods, and Processes Bloxham, Joseph C.; Redd, Mark E.; Giles, Neil F. Journal of Chemical & Engineering Data, Vol. 66, Issue 1 https://doi.org/10.1021/acs.jced.0c00641	journal	December 2020
A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation Dames, Enoch E.; Rosen, Andrew S.; Weber, Bryan W. Combustion and Flame, Vol. 168 https://doi.org/10.1016/j.combustflame.2016.02.021	journal	June 2016
Deep Learning of Activation Energies Grambow, Colin A.; Pattanaik, Lagnajit; Green, William H. The Journal of Physical Chemistry Letters, Vol. 11, Issue 8 https://doi.org/10.1021/acs.jpclett.0c00500	journal	March 2020
Active Thermochemical Tables: thermochemistry for the 21st century Ruscic, Branko; Pinzon, Reinhardt E.; Laszewski, Gregor von Journal of Physics: Conference Series, Vol. 16 https://doi.org/10.1088/1742-6596/16/1/078	journal	January 2005
Revised group additivity parameters for the enthalpies of formation of oxygen-containing organic compounds Eigenmann, H. K.; Golden, D. M.; Benson, S. W. The Journal of Physical Chemistry, Vol. 77, Issue 13 https://doi.org/10.1021/j100632a019	journal	June 1973
Estimation of Pure-Component Properties from Group-Contributions Joback, K. G.; Reid, R. C. Chemical Engineering Communications, Vol. 57, Issue 1-6 https://doi.org/10.1080/00986448708960487	journal	July 1987
High-pressure oxidation of methane Hashemi, Hamid; Christensen, Jakob M.; Gersen, Sander Combustion and Flame, Vol. 172 https://doi.org/10.1016/j.combustflame.2016.07.016	journal	October 2016
The enumeration of chemical space Reymond, Jean‐Louis; Ruddigkeit, Lars; Blum, Lorenz WIREs Computational Molecular Science, Vol. 2, Issue 5 https://doi.org/10.1002/wcms.1104	journal	April 2012
Modeling Nitrogen Species as Pollutants: Thermochemical Influences Bugler, John; Somers, Kieran P.; Simmie, John M. The Journal of Physical Chemistry A, Vol. 120, Issue 36 https://doi.org/10.1021/acs.jpca.6b05723	journal	August 2016
Pure and Pseudo-pure Fluid Thermophysical Property Evaluation and the Open-Source Thermophysical Property Library CoolProp Bell, Ian H.; Wronski, Jorrit; Quoilin, Sylvain Industrial & Engineering Chemistry Research, Vol. 53, Issue 6 https://doi.org/10.1021/ie4033999	journal	January 2014
Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry Li, Yi-Pei; Han, Kehang; Grambow, Colin A. The Journal of Physical Chemistry A, Vol. 123, Issue 10 https://doi.org/10.1021/acs.jpca.8b10789	journal	February 2019
Automated chemical resonance generation and structure filtration for kinetic modeling Grinberg Dana, Alon; Liu, Mengjie; Green, William H. International Journal of Chemical Kinetics, Vol. 51, Issue 10 https://doi.org/10.1002/kin.21307	journal	July 2019
THERM: Thermodynamic property estimation for gas phase radicals and molecules Ritter, Edward R.; Bozzelli, Joseph W. International Journal of Chemical Kinetics, Vol. 23, Issue 9 https://doi.org/10.1002/kin.550230903	journal	September 1991
Non‐physical Species in Chemical Kinetic Models: A Case Study of Diazenyl Hydroxy and Diazenyl Peroxide** Mitnik, Nelly; Haba, Sharon; Grinberg Dana, Alon ChemPhysChem, Vol. 23, Issue 23 https://doi.org/10.1002/cphc.202200373	journal	September 2022
EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates Heid, Esther; Goldman, Samuel; Sankaranarayanan, Karthik Journal of Chemical Information and Modeling, Vol. 61, Issue 10 https://doi.org/10.1021/acs.jcim.1c00921	journal	September 2021
Comprehensive H2/O2 kinetic model for high-pressure combustion Burke, Michael P.; Chaos, Marcos; Ju, Yiguang International Journal of Chemical Kinetics, Vol. 44, Issue 7 https://doi.org/10.1002/kin.20603	journal	December 2011
Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis Goldsmith, C. Franklin; West, Richard H. The Journal of Physical Chemistry C, Vol. 121, Issue 18 https://doi.org/10.1021/acs.jpcc.7b02133	journal	May 2017
An Exploratory Flow Reactor Study of H ₂ S Oxidation at 30-100 Bar: AN EXPLORATORY FLOW REACTOR STUDY OF H ₂ S OXIDATION AT 30-100 BAR Song, Yu; Hashemi, Hamid; Christensen, Jakob Munkholt International Journal of Chemical Kinetics, Vol. 49, Issue 1 https://doi.org/10.1002/kin.21055	journal	November 2016
Thermodynamic Properties of Ketenes: Group Additivity Values from Quantum Chemical Calculations Sumathi, Raman; Green, William H. The Journal of Physical Chemistry A, Vol. 106, Issue 34 https://doi.org/10.1021/jp021179y	journal	August 2002
CloudFlame: Cyberinfrastructure for Combustion Research Goteng, Gokop L.; Nettyam, Naveena; Sarathy, S. Mani 2013 International Conference on Information Science and Cloud Computing Companion https://doi.org/10.1109/ISCC-C.2013.57	conference	December 2013
High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions Spiekermann, Kevin; Pattanaik, Lagnajit; Green, William H. Scientific Data, Vol. 9, Issue 1 https://doi.org/10.1038/s41597-022-01529-6	journal	July 2022
Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanism Chu, Te-Chun; Buras, Zachary J.; Oßwald, Patrick Physical Chemistry Chemical Physics, Vol. 21, Issue 2 https://doi.org/10.1039/c8cp06097e	journal	January 2019
The use of characteristic volumes to measure cavity terms in reversed phase liquid chromatography Abraham, M. H.; McGowan, J. C. Chromatographia, Vol. 23, Issue 4 https://doi.org/10.1007/bf02311772	journal	April 1987
An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation: AN EXTENDED GROUP ADDITIVITY METHOD FOR POLYCYCLIC THERMOCHEMISTRY ESTIMATION Han, Kehang; Jamal, Adeel; Grambow, Colin A. International Journal of Chemical Kinetics, Vol. 50, Issue 4 https://doi.org/10.1002/kin.21158	journal	February 2018
Oxidation and pyrolysis of methyl propyl ether Johnson, Matthew S.; Nimlos, Mark R.; Ninnemann, Erik International Journal of Chemical Kinetics, Vol. 53, Issue 8 https://doi.org/10.1002/kin.21489	journal	May 2021
First-principles based group additivity values for thermochemical properties of substituted aromatic compounds Ince, Alper; Carstensen, Hans-Heinrich; Reyniers, Marie-Françoise AIChE Journal, Vol. 61, Issue 11 https://doi.org/10.1002/aic.15008	journal	August 2015
ChemKED: A Human- and Machine-Readable Data Standard for Chemical Kinetics Experiments: CHEMKED: A HUMAN- AND MACHINE-READABLE DATA STANDARD FOR CHEMICAL KINETICS EXPERIMENTS Weber, Bryan W.; Niemeyer, Kyle E. International Journal of Chemical Kinetics, Vol. 50, Issue 3 https://doi.org/10.1002/kin.21142	journal	January 2018
The MolSSI QCA rchive project: An open‐source platform to compute, organize, and share quantum chemistry data Smith, Daniel G. A.; Altarawy, Doaa; Burns, Lori A. WIREs Computational Molecular Science, Vol. 11, Issue 2 https://doi.org/10.1002/wcms.1491	journal	July 2020
Hydrogen Atom Bond Increments for Calculation of Thermodynamic Properties of Hydrocarbon Radical Species Lay, Tsan H.; Bozzelli, Joseph W.; Dean, Anthony M. The Journal of Physical Chemistry, Vol. 99, Issue 39 https://doi.org/10.1021/j100039a045	journal	September 1995
Bond Additivity Corrections for G3B3 and G3MP2B3 Quantum Chemistry Methods Anantharaman, Bharthwaj; Melius, Carl F. The Journal of Physical Chemistry A, Vol. 109, Issue 8 https://doi.org/10.1021/jp045883l	journal	February 2005
Correlation and estimation of gas–chloroform and water–chloroform partition coefficients by a linear free energy relationship method Abraham, Michael H.; Platts, James A.; Hersey, Anne Journal of Pharmaceutical Sciences, Vol. 88, Issue 7 https://doi.org/10.1021/js990008a	journal	July 1999
Automated Mechanism Generation Using Linear Scaling Relationships and Sensitivity Analyses Applied to Catalytic Partial Oxidation of Methane Mazeau, Emily J.; Satpute, Priyanka; Blöndal, Katrín ACS Catalysis, Vol. 11, Issue 12 https://doi.org/10.1021/acscatal.0c04100	journal	June 2021
Modified Joback group contribution method for normal boiling point of aliphatic halogenated compounds Devotta, Sukumar; Pendyala, V. Rao Industrial & Engineering Chemistry Research, Vol. 31, Issue 8 https://doi.org/10.1021/ie00008a029	journal	August 1992
Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach Grambow, Colin A.; Li, Yi-Pei; Green, William H. The Journal of Physical Chemistry A, Vol. 123, Issue 27 https://doi.org/10.1021/acs.jpca.9b04195	journal	June 2019
Temperature and Molecular Size Dependence of the High-Pressure Limit Wong, Bryan M.; Matheu, David M.; Green, William H. The Journal of Physical Chemistry A, Vol. 107, Issue 32 https://doi.org/10.1021/jp034165g	journal	July 2003
Additivity rules for the estimation of thermochemical properties Benson, Sidney W.; Cruickshank, F. R.; Golden, D. M. Chemical Reviews, Vol. 69, Issue 3 https://doi.org/10.1021/cr60259a002	journal	June 1969
Temperature‐dependent vapor–liquid equilibria and solvation free energy estimation from minimal data Chung, Yunsie; Gillis, Ryan J.; Green, William H. AIChE Journal, Vol. 66, Issue 6 https://doi.org/10.1002/aic.16976	journal	April 2020
Missing Thermochemical Groups for Large Unsaturated Hydrocarbons: Contrasting Predictions of G2 and CBS-Q Sumathi, Raman; Green, William H. The Journal of Physical Chemistry A, Vol. 106, Issue 46 https://doi.org/10.1021/jp0215320	journal	October 2002
Determination of McGowan Volumes for Ions and Correlation with van der Waals Volumes Zhao, Yuan H.; Abraham, Michael H.; Zissimos, Andreas M. Journal of Chemical Information and Computer Sciences, Vol. 43, Issue 6 https://doi.org/10.1021/ci0341114	journal	September 2003
ChemInform Abstract: Automatic Reaction Mechanism Generation with Group Additive Kinetics West, Richard H.; Allen, Joshua W.; Green, William H. ChemInform, Vol. 43, Issue 36 https://doi.org/10.1002/chin.201236258	journal	August 2012
Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing Wu, Haoyang; Grinberg Dana, Alon; Ranasinghe, Duminda S. Molecular Pharmaceutics, Vol. 19, Issue 5 https://doi.org/10.1021/acs.molpharmaceut.2c00043	journal	April 2022
Automatic estimation of pressure-dependent rate coefficients Allen, Joshua W.; Goldsmith, C. Franklin; Green, William H. Phys. Chem. Chem. Phys., Vol. 14, Issue 3 https://doi.org/10.1039/c1cp22765c	journal	January 2012
Ab initio derived group additivity model for intramolecular hydrogen abstraction reactions Van de Vijver, Ruben; Sabbe, Maarten K.; Reyniers, Marie-Françoise Physical Chemistry Chemical Physics, Vol. 20, Issue 16 https://doi.org/10.1039/c7cp07771h	journal	January 2018
Kinetic Modeling of API Oxidation: (1) The AIBN/H₂O/CH₃OH Radical “Soup” Grinberg Dana, Alon; Wu, Haoyang; Ranasinghe, Duminda S. Molecular Pharmaceutics, Vol. 18, Issue 8 https://doi.org/10.1021/acs.molpharmaceut.1c00261	journal	July 2021
Computer-Generated Kinetics for Coupled Heterogeneous/Homogeneous Systems: A Case Study in Catalytic Combustion of Methane on Platinum Blondal, Katrin; Jelic, Jelena; Mazeau, Emily Industrial & Engineering Chemistry Research, Vol. 58, Issue 38 https://doi.org/10.1021/acs.iecr.9b01464	journal	August 2019

Similar Records

Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy

Journal Article · 2022 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1977963

Subgraph Isomorphic Decision Tree to Predict Radical Thermochemistry with Bounded Uncertainty Estimation

Journal Article · 2024 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:2577437

On the accuracy of the chemically significant eigenvalue method

Journal Article · 2023 · Journal of Chemical Physics · OSTI ID:2578382

Related Subjects

Chemistry
Computer Science
Pharmacology & Pharmacy

RMG Database for Chemical Property Prediction

Citation Formats

References (64)

Similar Records

Related Subjects