| Year |
Citation |
Score |
| 2024 |
Chung Y, Green WH. Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates. Chemical Science. 15: 2410-2424. PMID 38362410 DOI: 10.1039/d3sc05353a |
0.362 |
|
| 2023 |
Heid E, Greenman KP, Chung Y, Li SC, Graff DE, Vermeire FH, Wu H, Green WH, McGill CJ. Chemprop: A Machine Learning Package for Chemical Property Prediction. Journal of Chemical Information and Modeling. 64: 9-17. PMID 38147829 DOI: 10.1021/acs.jcim.3c01250 |
0.796 |
|
| 2023 |
Koscher BA, Canty RB, McDonald MA, Greenman KP, McGill CJ, Bilodeau CL, Jin W, Wu H, Vermeire FH, Jin B, Hart T, Kulesza T, Li SC, Jaakkola TS, Barzilay R, ... ... Green WH, et al. Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back. Science (New York, N.Y.). 382: eadi1407. PMID 38127734 DOI: 10.1126/science.adi1407 |
0.783 |
|
| 2023 |
Heid E, Probst D, Green WH, Madsen GKH. EnzymeMap: curation, validation and data-driven prediction of enzymatic reactions. Chemical Science. 14: 14229-14242. PMID 38098707 DOI: 10.1039/d3sc02048g |
0.749 |
|
| 2023 |
Pattanaik L, Menon A, Settels V, Spiekermann KA, Tan Z, Vermeire FH, Sandfort F, Eiden P, Green WH. ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents. The Journal of Physical Chemistry. B. PMID 37966798 DOI: 10.1021/acs.jpcb.3c05904 |
0.785 |
|
| 2023 |
Heid E, McGill CJ, Vermeire FH, Green WH. Characterizing Uncertainty in Machine Learning for Chemistry. Journal of Chemical Information and Modeling. PMID 37338239 DOI: 10.1021/acs.jcim.3c00373 |
0.792 |
|
| 2023 |
Dong X, Pio G, Arafin F, Laich A, Baker J, Ninnemann E, Vasu SS, Green WH. Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments. The Journal of Physical Chemistry. A. PMID 36999979 DOI: 10.1021/acs.jpca.2c07545 |
0.826 |
|
| 2022 |
Bodi A, Burke MP, Butler AA, Douglas K, Eskola AJ, Green WH, Guo H, Heard DE, Heathcote D, Hochlaf M, Klippenstein SJ, Kuwata KT, Lawrence JE, Lester MI, Lourderaj U, et al. Impact of Lindemann and related theories: general discussion. Faraday Discussions. PMID 36226887 DOI: 10.1039/d2fd90051c |
0.759 |
|
| 2022 |
Johnson MS, Dong X, Grinberg Dana A, Chung Y, Farina D, Gillis RJ, Liu M, Yee NW, Blondal K, Mazeau E, Grambow CA, Payne AM, Spiekermann KA, Pang HW, Goldsmith CF, ... ... Green WH, et al. RMG Database for Chemical Property Prediction. Journal of Chemical Information and Modeling. PMID 36222558 DOI: 10.1021/acs.jcim.2c00965 |
0.801 |
|
| 2022 |
Burke MP, Casavecchia P, Cavallotti C, Clary DC, Doner A, Green WH, Grinberg Dana A, Guo H, Heathcote D, Hochlaf M, Klippenstein SJ, Kuwata KT, Lawrence JE, Lourderaj U, Mebel AM, et al. The reaction step: general discussion. Faraday Discussions. PMID 36222439 DOI: 10.1039/d2fd90049a |
0.797 |
|
| 2022 |
Aerssens J, Burke MP, Cavallotti C, Green NJB, Green WH, Guo H, Heard D, Hochlaf M, Jasper AW, Klippenstein SJ, Kuwata KT, Lawrence JE, Mebel AM, Mullin AS, Nguyen TL, et al. The master equation: general discussion. Faraday Discussions. PMID 36222351 DOI: 10.1039/d2fd90050e |
0.462 |
|
| 2022 |
Babikov D, Burke MP, Casavecchia P, Green WH, Grinberg Dana A, Guo H, Heard DE, Heathcote D, Hochlaf M, Jasper AW, Klippenstein SJ, Lester MI, Martí C, Mebel AM, Mullin AS, et al. Collisional energy transfer: general discussion. Faraday Discussions. PMID 36200457 DOI: 10.1039/d2fd90048c |
0.633 |
|
| 2022 |
Green WH. Concluding remarks: on unimolecular reactions. Faraday Discussions. PMID 36093929 DOI: 10.1039/d2fd00136e |
0.435 |
|
| 2022 |
Spiekermann K, Pattanaik L, Green WH. High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions. Scientific Data. 9: 417. PMID 35851390 DOI: 10.1038/s41597-022-01529-6 |
0.832 |
|
| 2022 |
Johnson MS, Green WH. Examining the accuracy of methods for obtaining pressure dependent rate coefficients. Faraday Discussions. PMID 35792089 DOI: 10.1039/d2fd00040g |
0.652 |
|
| 2022 |
Spiekermann KA, Pattanaik L, Green WH. Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy. The Journal of Physical Chemistry. A. PMID 35727075 DOI: 10.1021/acs.jpca.2c02614 |
0.836 |
|
| 2022 |
Vermeire FH, Chung Y, Green WH. Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures. Journal of the American Chemical Society. PMID 35687887 DOI: 10.1021/jacs.2c01768 |
0.802 |
|
| 2022 |
Sankaranarayanan K, Heid E, Coley CW, Verma D, Green WH, Jensen KF. Similarity based enzymatic retrosynthesis. Chemical Science. 13: 6039-6053. PMID 35685792 DOI: 10.1039/d2sc01588a |
0.813 |
|
| 2022 |
Wu H, Grinberg Dana A, Ranasinghe DS, Pickard FC, Wood GPF, Zelesky T, Sluggett GW, Mustakis J, Green WH. Kinetic Modeling of API Oxidation: (2) Imipramine Stress Testing. Molecular Pharmaceutics. PMID 35435696 DOI: 10.1021/acs.molpharmaceut.2c00043 |
0.775 |
|
| 2022 |
Greenman KP, Green WH, Gómez-Bombarelli R. Multi-fidelity prediction of molecular optical peaks with deep learning. Chemical Science. 13: 1152-1162. PMID 35211282 DOI: 10.1039/d1sc05677h |
0.804 |
|
| 2022 |
Hsieh IL, Chossière GP, Gençer E, Chen H, Barrett S, Green WH. An Integrated Assessment of Emissions, Air Quality, and Public Health Impacts of China's Transition to Electric Vehicles. Environmental Science & Technology. PMID 35171556 DOI: 10.1021/acs.est.1c06148 |
0.764 |
|
| 2022 |
Chung Y, Vermeire FH, Wu H, Walker PJ, Abraham MH, Green WH. Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy. Journal of Chemical Information and Modeling. PMID 35044781 DOI: 10.1021/acs.jcim.1c01103 |
0.806 |
|
| 2021 |
Heid E, Liu J, Aude A, Green WH. Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications. Journal of Chemical Information and Modeling. PMID 34939786 DOI: 10.1021/acs.jcim.1c01192 |
0.749 |
|
| 2021 |
Goldman MJ, Green WH, Kroll JH. Chemistry of Simple Organic Peroxy Radicals under Atmospheric through Combustion Conditions: Role of Temperature, Pressure, and NO Level. The Journal of Physical Chemistry. A. 125: 10303-10314. PMID 34843244 DOI: 10.1021/acs.jpca.1c07203 |
0.807 |
|
| 2021 |
Heid E, Green WH. Machine Learning of Reaction Properties via Learned Representations of the Condensed Graph of Reaction. Journal of Chemical Information and Modeling. PMID 34734699 DOI: 10.1021/acs.jcim.1c00975 |
0.759 |
|
| 2021 |
Heid E, Goldman S, Sankaranarayanan K, Coley CW, Flamm C, Green WH. EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates. Journal of Chemical Information and Modeling. PMID 34587449 DOI: 10.1021/acs.jcim.1c00921 |
0.809 |
|
| 2021 |
Barber VP, Green WH, Kroll JH. Screening for New Pathways in Atmospheric Oxidation Chemistry with Automated Mechanism Generation. The Journal of Physical Chemistry. A. PMID 34346695 DOI: 10.1021/acs.jpca.1c04297 |
0.822 |
|
| 2021 |
Grinberg Dana A, Wu H, Ranasinghe DS, Pickard FC, Wood GPF, Zelesky T, Sluggett GW, Mustakis J, Green WH. Kinetic Modeling of API Oxidation: (1) The AIBN/HO/CHOH Radical "Soup". Molecular Pharmaceutics. PMID 34236207 DOI: 10.1021/acs.molpharmaceut.1c00261 |
0.763 |
|
| 2021 |
Grinberg Dana A, Wu H, Ranasinghe DS, Pickard FC, Wood GPF, Zelesky T, Sluggett GW, Mustakis J, Green WH. Kinetic Modeling of API Oxidation: (1) The AIBN/HO/CHOH Radical "Soup". Molecular Pharmaceutics. PMID 34236207 DOI: 10.1021/acs.molpharmaceut.1c00261 |
0.763 |
|
| 2021 |
Yang J, Smith MC, Prendergast MB, Chu TC, Green WH. CH polycyclic aromatic hydrocarbon formation by acetylene addition to naphthalenyl radicals observed. Physical Chemistry Chemical Physics : Pccp. PMID 34165136 DOI: 10.1039/d1cp01565f |
0.808 |
|
| 2021 |
Yang J, Smith MC, Prendergast MB, Chu TC, Green WH. CH polycyclic aromatic hydrocarbon formation by acetylene addition to naphthalenyl radicals observed. Physical Chemistry Chemical Physics : Pccp. PMID 34165136 DOI: 10.1039/d1cp01565f |
0.808 |
|
| 2021 |
Liu M, Grinberg Dana A, Johnson MS, Goldman MJ, Jocher A, Payne AM, Grambow CA, Han K, Yee NW, Mazeau EJ, Blondal K, West RH, Goldsmith CF, Green WH. Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. Journal of Chemical Information and Modeling. PMID 34048230 DOI: 10.1021/acs.jcim.0c01480 |
0.813 |
|
| 2021 |
McGill C, Forsuelo M, Guan Y, Green WH. Predicting Infrared Spectra with Message Passing Neural Networks. Journal of Chemical Information and Modeling. PMID 34048221 DOI: 10.1021/acs.jcim.1c00055 |
0.792 |
|
| 2021 |
Ahuja K, Green WH, Li YP. Learning to Optimize Molecular Geometries Using Reinforcement Learning. Journal of Chemical Theory and Computation. PMID 33470813 DOI: 10.1021/acs.jctc.0c00971 |
0.733 |
|
| 2020 |
Guan Y, Coley CW, Wu H, Ranasinghe D, Heid E, Struble TJ, Pattanaik L, Green WH, Jensen KF. Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12: 2198-2208. PMID 34163985 DOI: 10.1039/d0sc04823b |
0.824 |
|
| 2020 |
Guan Y, Coley CW, Wu H, Ranasinghe D, Heid E, Struble TJ, Pattanaik L, Green WH, Jensen KF. Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12: 2198-2208. PMID 34163985 DOI: 10.1039/d0sc04823b |
0.824 |
|
| 2020 |
Pattanaik L, Ingraham JB, Grambow CA, Green WH. Generating transition states of isomerization reactions with deep learning. Physical Chemistry Chemical Physics : Pccp. 22: 23618-23626. PMID 33112304 DOI: 10.1039/d0cp04670a |
0.809 |
|
| 2020 |
Goldman MJ, Yee NW, Kroll JH, Green WH. Pressure-dependent kinetics of peroxy radicals formed in isobutanol combustion. Physical Chemistry Chemical Physics : Pccp. PMID 32844841 DOI: 10.1039/D0Cp02872J |
0.82 |
|
| 2020 |
Grambow CA, Pattanaik L, Green WH. Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry. Scientific Data. 7: 137. PMID 32385318 DOI: 10.1038/S41597-020-0460-4 |
0.824 |
|
| 2020 |
Struble TJ, Alvarez JC, Brown S, Chytil M, Cisar J, DesJarlais R, Engkvist O, Frank SA, Greve DR, Griffin DJ, Hou X, Johannes JW, Kreatsoulas C, Lahue B, Mathea M, ... ... Green WH, et al. Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis. Journal of Medicinal Chemistry. PMID 32243158 DOI: 10.1021/Acs.Jmedchem.9B02120 |
0.711 |
|
| 2020 |
Scalia G, Grambow CA, Pernici B, Li YP, Green WH. Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction. Journal of Chemical Information and Modeling. PMID 32243154 DOI: 10.1021/Acs.Jcim.9B00975 |
0.799 |
|
| 2020 |
Grambow CA, Pattanaik L, Green WH. Deep Learning of Activation Energies. The Journal of Physical Chemistry Letters. 2992-2997. PMID 32216310 DOI: 10.1021/Acs.Jpclett.0C00500 |
0.825 |
|
| 2020 |
Smith MC, Liu G, Buras ZJ, Chu TC, Yang J, Green WH. Direct Measurement of Radical-Catalyzed CH Formation from Acetylene and Validation of Theoretical Rate Coefficients for CH + CH and CH + CH Reactions. The Journal of Physical Chemistry. A. PMID 32164407 DOI: 10.1021/Acs.Jpca.0C00558 |
0.796 |
|
| 2020 |
Chu TC, Buras ZJ, Eyob B, Smith MC, Liu M, Green WH. Direct Kinetics and Product Measurement of Phenyl Radical + Ethylene. The Journal of Physical Chemistry. A. PMID 32118435 DOI: 10.1021/Acs.Jpca.9B11543 |
0.821 |
|
| 2020 |
Eyke NS, Green WH, Jensen KF. Iterative experimental design based on active machine learning reduces the experimental burden associated with reaction screening Reaction Chemistry and Engineering. DOI: 10.1039/D0Re00232A |
0.481 |
|
| 2020 |
Gao H, Coley CW, Struble TJ, Li L, Qian Y, Green WH, Jensen KF. Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list Reaction Chemistry & Engineering. 5: 367-376. DOI: 10.1039/C9Re00348G |
0.693 |
|
| 2020 |
Lai L, Pang H, Green WH. Formation of Two-Ring Aromatics in Hexylbenzene Pyrolysis Energy & Fuels. 34: 1365-1377. DOI: 10.1021/Acs.Energyfuels.9B03223 |
0.764 |
|
| 2020 |
Hsieh IL, Nunes A, Pan MS, Green WH. Recharging systems and business operations to improve the economics of electrified taxi fleets Sustainable Cities and Society. 57: 102119. DOI: 10.1016/J.Scs.2020.102119 |
0.766 |
|
| 2020 |
Hsieh IL, Pan MS, Green WH. Transition to electric vehicles in China: Implications for private motorization rate and battery market Energy Policy. 144: 111654. DOI: 10.1016/J.Enpol.2020.111654 |
0.759 |
|
| 2020 |
Dong X, Ninnemann E, Ranasinghe DS, Laich A, Greene R, Vasu SS, Green WH. Revealing the critical role of radical-involved pathways in high temperature cyclopentanone pyrolysis Combustion and Flame. 216: 280-292. DOI: 10.1016/J.Combustflame.2020.03.001 |
0.827 |
|
| 2020 |
Julien M, Goldman MJ, Liu C, Horita J, Boreham CJ, Yamada K, Green WH, Yoshida N, Gilbert A. Intramolecular 13C isotope distributions of butane from natural gases Chemical Geology. 541: 119571. DOI: 10.1016/J.Chemgeo.2020.119571 |
0.732 |
|
| 2020 |
Liu M, Chu T, Jocher A, Smith MC, Lengyel I, Green WH. Predicting polycyclic aromatic hydrocarbon formation with an automatically generated mechanism for acetylene pyrolysis International Journal of Chemical Kinetics. DOI: 10.1002/Kin.21421 |
0.8 |
|
| 2020 |
Chu T, Smith MC, Yang J, Liu M, Green WH. Theoretical study on the HACA chemistry of naphthalenyl radicals and acetylene: The formation of C12H8, C14H8, and C14H10 species International Journal of Chemical Kinetics. DOI: 10.1002/Kin.21397 |
0.78 |
|
| 2020 |
Gao CW, Liu M, Green WH. Uncertainty analysis of correlated parameters in automated reaction mechanism generation International Journal of Chemical Kinetics. 52: 266-282. DOI: 10.1002/Kin.21348 |
0.629 |
|
| 2019 |
Goldman MJ, Ono S, Green WH. Addition to "Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment". The Journal of Physical Chemistry. A. PMID 31854985 DOI: 10.1021/Acs.Jpca.9B11434 |
0.73 |
|
| 2019 |
Chu TC, Buras ZJ, Smith MC, Uwagwu AB, Green WH. From benzene to naphthalene: direct measurement of reactions and intermediates of phenyl radicals and acetylene. Physical Chemistry Chemical Physics : Pccp. PMID 31584059 DOI: 10.1039/C9Cp04554F |
0.815 |
|
| 2019 |
Khanniche S, Green WH. Reaction Pathways, Thermodynamics and Kinetics of Cyclopentanone Oxidation Intermediates: A Theoretical Approach. The Journal of Physical Chemistry. A. PMID 31532679 DOI: 10.1021/Acs.Jpca.9B05806 |
0.823 |
|
| 2019 |
Coley CW, Thomas DA, Lummiss JAM, Jaworski JN, Breen CP, Schultz V, Hart T, Fishman JS, Rogers L, Gao H, Hicklin RW, Plehiers PP, Byington J, Piotti JS, Green WH, et al. A robotic platform for flow synthesis of organic compounds informed by AI planning. Science (New York, N.Y.). 365. PMID 31395756 DOI: 10.1126/Science.Aax1566 |
0.704 |
|
| 2019 |
Grambow CA, Li YP, Green WH. Accurate Thermochemistry with Small Data Sets: A Bond Additivity Correction and Transfer Learning Approach. The Journal of Physical Chemistry. A. PMID 31246465 DOI: 10.1021/Acs.Jpca.9B04195 |
0.814 |
|
| 2019 |
Coley CW, Green WH, Jensen KF. RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application. Journal of Chemical Information and Modeling. PMID 31190540 DOI: 10.1021/Acs.Jcim.9B00286 |
0.713 |
|
| 2019 |
Class CA, Vasiliou AK, Kida Y, Timko MT, Green WH. Detailed kinetic model for hexyl sulfide pyrolysis and its desulfurization by supercritical water. Physical Chemistry Chemical Physics : Pccp. PMID 31070634 DOI: 10.1039/C9Cp00234K |
0.827 |
|
| 2019 |
Grinberg Dana A, Moore KB, Jasper AW, Green WH. Large Intermediates in Hydrazine Decomposition: A Theoretical Study of the NH and NH Potential Energy Surfaces. The Journal of Physical Chemistry. A. PMID 31046265 DOI: 10.1021/Acs.Jpca.9B02217 |
0.454 |
|
| 2019 |
Lai L, Khanniche S, Green WH. Thermochemistry and Group Additivity Values for Fused Two Ring Species and Radicals. The Journal of Physical Chemistry. A. PMID 30900900 DOI: 10.1021/Acs.Jpca.9B01065 |
0.796 |
|
| 2019 |
Shetty M, Zanchet D, Green WH, Román-Leshkov Y. Cooperative Co(0)/Co(II) Sites Stabilized by a Perovskite Matrix Enable Selective C-O and C-C bond Hydrogenolysis of Oxygenated Arenes. Chemsuschem. PMID 30848866 DOI: 10.1002/Cssc.201900664 |
0.772 |
|
| 2019 |
Lai L, Green WH. Thermochemistry and Kinetics of Intermolecular Addition of Radicals to Toluene and Alkylaromatics. The Journal of Physical Chemistry. A. PMID 30839205 DOI: 10.1021/Acs.Jpca.9B00817 |
0.763 |
|
| 2019 |
Goldman MJ, Ono S, Green WH. Correct Symmetry Treatment for X+X Reactions Prevents Large Errors in Predicted Isotope Enrichment. The Journal of Physical Chemistry. A. PMID 30821968 DOI: 10.1021/Acs.Jpca.8B09024 |
0.743 |
|
| 2019 |
Li YP, Han K, Grambow CA, Green WH. Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry. The Journal of Physical Chemistry. A. PMID 30758953 DOI: 10.1021/Acs.Jpca.8B10789 |
0.808 |
|
| 2019 |
Coley CW, Jin W, Rogers L, Jamison TF, Jaakkola TS, Green WH, Barzilay R, Jensen KF. A graph-convolutional neural network model for the prediction of chemical reactivity. Chemical Science. 10: 370-377. PMID 30746086 DOI: 10.1039/C8Sc04228D |
0.756 |
|
| 2019 |
Gillis RJ, Lolur P, Green WH. H2 Generation from H2O and H2S through an Iodine Cycle Acs Sustainable Chemistry & Engineering. 7: 7369-7377. DOI: 10.1021/Acssuschemeng.9B00600 |
0.785 |
|
| 2019 |
Shetty M, Anderson EM, Green WH, Román-Leshkov Y. Kinetic analysis and reaction mechanism for anisole conversion over zirconia-supported molybdenum oxide Journal of Catalysis. 376: 248-257. DOI: 10.1016/J.Jcat.2019.06.046 |
0.811 |
|
| 2019 |
Jocher A, Vandewiele NM, Han K, Liu M, Gao CW, Gillis RJ, Green WH. Scalability strategies for automated reaction mechanism generation Computers & Chemical Engineering. 131: 106578. DOI: 10.1016/J.Compchemeng.2019.106578 |
0.816 |
|
| 2019 |
Long AE, Speth RL, Green WH. Numerical investigation of strained extinction at engine-relevant pressures: Pressure dependence and sensitivity to chemical and physical parameters for methane-based flames Combustion and Flame. 202: 318-333. DOI: 10.1016/J.Combustflame.2018.12.034 |
0.775 |
|
| 2019 |
Goldman MJ, Vandewiele NM, Ono S, Green WH. Computer-generated isotope model achieves experimental accuracy of filiation for position-specific isotope analysis Chemical Geology. 514: 1-9. DOI: 10.1016/J.Chemgeo.2019.02.036 |
0.775 |
|
| 2019 |
Hsieh IL, Pan MS, Chiang Y, Green WH. Learning only buys you so much: Practical limits on battery price reduction Applied Energy. 239: 218-224. DOI: 10.1016/J.Apenergy.2019.01.138 |
0.772 |
|
| 2019 |
Dana AG, Liu M, Green WH. Automated chemical resonance generation and structure filtration for kinetic modeling International Journal of Chemical Kinetics. 51: 760-776. DOI: 10.1002/Kin.21307 |
0.787 |
|
| 2018 |
Chu TC, Buras ZJ, Oßwald P, Liu M, Goldman MJ, Green WH. Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanism. Physical Chemistry Chemical Physics : Pccp. PMID 30556072 DOI: 10.1039/C8Cp06097E |
0.829 |
|
| 2018 |
Gao H, Struble TJ, Coley CW, Wang Y, Green WH, Jensen KF. Using Machine Learning To Predict Suitable Conditions for Organic Reactions. Acs Central Science. 4: 1465-1476. PMID 30555898 DOI: 10.1021/Acscentsci.8B00357 |
0.76 |
|
| 2018 |
Khanniche S, Lai L, Green WH. Kinetics of Intramolecular Phenyl Migration and Fused Ring Formation in Hexylbenzene Radicals. The Journal of Physical Chemistry. A. PMID 30485093 DOI: 10.1021/Acs.Jpca.8B09749 |
0.797 |
|
| 2018 |
Middaugh JE, Buras ZJ, Matrat M, Chu TC, Kim YS, Alecu IM, Vasiliou AK, Goldsmith CF, Green WH. A combined photoionization time-of-flight mass spectrometry and laser absorption spectrometry flash photolysis apparatus for simultaneous determination of reaction rates and product branching. The Review of Scientific Instruments. 89: 074102. PMID 30068092 DOI: 10.1063/1.5024399 |
0.788 |
|
| 2018 |
Buras ZJ, Chu TC, Jamal A, Yee NW, Middaugh JE, Green WH. Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation. Physical Chemistry Chemical Physics : Pccp. PMID 29722390 DOI: 10.1039/C8Cp01159A |
0.8 |
|
| 2018 |
Coley CW, Green WH, Jensen KF. Machine Learning in Computer-Aided Synthesis Planning. Accounts of Chemical Research. PMID 29715002 DOI: 10.1021/Acs.Accounts.8B00087 |
0.752 |
|
| 2018 |
Zhang P, Yee NW, Filip SV, Hetrick CE, Yang B, Green WH. Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG). Physical Chemistry Chemical Physics : Pccp. PMID 29319077 DOI: 10.1039/C7Cp07058F |
0.696 |
|
| 2018 |
Coley CW, Rogers L, Green WH, Jensen KF. SCScore: Synthetic Complexity Learned from a Reaction Corpus. Journal of Chemical Information and Modeling. PMID 29309147 DOI: 10.1021/Acs.Jcim.7B00622 |
0.743 |
|
| 2018 |
Hsieh IL, Kishimoto PN, Green WH. Incorporating Multiple Uncertainties into Projections of Chinese Private Car Sales and Stock Transportation Research Record. 2672: 182-193. DOI: 10.1177/0361198118791361 |
0.76 |
|
| 2018 |
Han K, Green WH. A Fragment-Based Mechanistic Kinetic Modeling Framework for Complex Systems Industrial & Engineering Chemistry Research. 57: 14022-14030. DOI: 10.1021/Acs.Iecr.8B02870 |
0.816 |
|
| 2018 |
Gudiyella S, Buras ZJ, Chu T, Lengyel I, Pannala S, Green WH. Modeling Study of High Temperature Pyrolysis of Natural Gas Industrial & Engineering Chemistry Research. 57: 7404-7420. DOI: 10.1021/Acs.Iecr.8B00758 |
0.797 |
|
| 2018 |
Lai L, Gudiyella S, Liu M, Green WH. Chemistry of Alkylaromatics Reconsidered Energy & Fuels. 32: 5489-5500. DOI: 10.1021/Acs.Energyfuels.8B00069 |
0.821 |
|
| 2018 |
Vervust AJ, Djokic MR, Merchant SS, Carstensen H, Long AE, Marin GB, Green WH, Geem KMV. Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene Energy & Fuels. 32: 3920-3934. DOI: 10.1021/Acs.Energyfuels.7B03560 |
0.828 |
|
| 2018 |
Gillis RJ, Al-Ali K, Green WH. Thermochemical production of hydrogen from hydrogen sulfide with iodine thermochemical cycles International Journal of Hydrogen Energy. 43: 12939-12947. DOI: 10.1016/J.Ijhydene.2018.04.217 |
0.429 |
|
| 2018 |
Zhao H, Dana AG, Zhang Z, Green WH, Ju Y. Experimental and modeling study of the mutual oxidation of N-pentane and nitrogen dioxide at low and high temperatures in a jet stirred reactor Energy. 165: 727-738. DOI: 10.1016/J.Energy.2018.10.013 |
0.79 |
|
| 2018 |
Long AE, Speth RL, Green WH. Ember: An open-source, transient solver for 1D reacting flow using large kinetic models, applied to strained extinction Combustion and Flame. 195: 105-116. DOI: 10.1016/J.Combustflame.2018.05.001 |
0.77 |
|
| 2018 |
Vereecken L, Aumont B, Barnes I, Bozzelli J, Goldman M, Green W, Madronich S, Mcgillen M, Mellouki A, Orlando J, Picquet-Varrault B, Rickard A, Stockwell W, Wallington T, Carter W. Perspective on Mechanism Development and Structure-Activity Relationships for Gas-Phase Atmospheric Chemistry International Journal of Chemical Kinetics. 50: 435-469. DOI: 10.1002/Kin.21172 |
0.764 |
|
| 2018 |
Han K, Jamal A, Grambow CA, Buras ZJ, Green WH. An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation International Journal of Chemical Kinetics. 50: 294-303. DOI: 10.1002/Kin.21158 |
0.764 |
|
| 2018 |
Dana AG, Buesser B, Merchant SS, Green WH. Automated Reaction Mechanism Generation Including Nitrogen as a Heteroatom International Journal of Chemical Kinetics. 50: 243-258. DOI: 10.1002/Kin.21154 |
0.811 |
|
| 2018 |
Gudiyella S, Lai L, Borne IH, Tompsett GA, Timko MT, Choi K, Alabsi MH, Green WH. An Experimental and Modeling Study of Vacuum Residue Upgrading in Supercritical Water Aiche Journal. 64: 1732-1743. DOI: 10.1002/Aic.16131 |
0.709 |
|
| 2017 |
Coley CW, Rogers L, Green WH, Jensen KF. Computer-Assisted Retrosynthesis Based on Molecular Similarity. Acs Central Science. 3: 1237-1245. PMID 29296663 DOI: 10.1021/Acscentsci.7B00355 |
0.748 |
|
| 2017 |
Grambow CA, Jamal A, Li YP, Green WH, Zádor J, Suleimanov YV. Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods. Journal of the American Chemical Society. PMID 29271202 DOI: 10.1021/Jacs.7B11009 |
0.818 |
|
| 2017 |
Coley CW, Barzilay R, Green WH, Jaakkola TS, Jensen KF. Convolutional embedding of attributed molecular graphs for physical property prediction. Journal of Chemical Information and Modeling. PMID 28696688 DOI: 10.1021/Acs.Jcim.6B00601 |
0.719 |
|
| 2017 |
Coley CW, Barzilay R, Jaakkola TS, Green WH, Jensen KF. Prediction of Organic Reaction Outcomes Using Machine Learning. Acs Central Science. 3: 434-443. PMID 28573205 DOI: 10.1021/Acscentsci.7B00064 |
0.757 |
|
| 2017 |
Wagner AL, Yelvington PE, Cai J, Green WH. Combustion of Synthetic Jet Fuel: Chemical Kinetic Modeling and Uncertainty Analysis Journal of Propulsion and Power. 33: 350-359. DOI: 10.2514/1.B36217 |
0.82 |
|
| 2017 |
Wang H, Blaylock DW, Dam AH, Liland SE, Rout KR, Zhu Y, Green WH, Holmen A, Chen D. Steam methane reforming on a Ni-based bimetallic catalyst: density functional theory and experimental studies of the catalytic consequence of surface alloying of Ni with Ag Catalysis Science & Technology. 7: 1713-1725. DOI: 10.1039/C7Cy00101K |
0.776 |
|
| 2017 |
Shetty M, Murugappan K, Green WH, Román-Leshkov Y. Structural Properties and Reactivity Trends of Molybdenum Oxide Catalysts Supported on Zirconia for the Hydrodeoxygenation of Anisole Acs Sustainable Chemistry & Engineering. 5: 5293-5301. DOI: 10.1021/Acssuschemeng.7B00642 |
0.773 |
|
| 2017 |
Shetty M, Buesser B, Román-Leshkov Y, Green WH. Computational Investigation on Hydrodeoxygenation (HDO) of Acetone to Propylene on α-MoO3 (010) Surface Journal of Physical Chemistry C. 121: 17848-17855. DOI: 10.1021/Acs.Jpcc.7B02942 |
0.778 |
|
| 2017 |
Han K, Green WH, West RH. On-the-fly pruning for rate-based reaction mechanism generation Computers & Chemical Engineering. 100: 1-8. DOI: 10.1016/J.Compchemeng.2017.01.003 |
0.811 |
|
| 2016 |
Class CA, Liu M, Vandeputte AG, Green WH. Automatic mechanism generation for pyrolysis of di-tert-butyl sulfide. Physical Chemistry Chemical Physics : Pccp. PMID 27431650 DOI: 10.1039/C6Cp02202B |
0.83 |
|
| 2016 |
Carr AG, Shi X, Domene C, Leung AK, Green WH. Methanol formation from the treatment of glycerol in supercritical water and with ethylsulfide Journal of Supercritical Fluids. 117: 80-88. DOI: 10.1016/J.Supflu.2016.05.017 |
0.494 |
|
| 2016 |
Gao CW, Allen JW, Green WH, West RH. Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms Computer Physics Communications. 203: 212-225. DOI: 10.1016/J.Cpc.2016.02.013 |
0.823 |
|
| 2016 |
Dames EE, Green WH. The Effect of Alcohol and Carbonyl Functional Groups on the Competition between Unimolecular Decomposition and Isomerization in C4 and C5 Alkoxy Radicals International Journal of Chemical Kinetics. 48: 544-555. DOI: 10.1002/Kin.21015 |
0.441 |
|
| 2016 |
Elsamra RMI, Jalan A, Buras ZJ, Middaugh JE, Green WH. Temperature- and Pressure-Dependent Kinetics of CH2OO + CH3COCH3and CH2OO + CH3CHO: Direct Measurements and Theoretical Analysis International Journal of Chemical Kinetics. 48: 474-488. DOI: 10.1002/Kin.21007 |
0.801 |
|
| 2015 |
Suleimanov YV, Green WH. Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods. Journal of Chemical Theory and Computation. 11: 4248-59. PMID 26575920 DOI: 10.1021/Acs.Jctc.5B00407 |
0.721 |
|
| 2015 |
M Wright M, Seifkar N, Green WH, Román-Leshkov Y. Natural Gas and Cellulosic Biomass: A Clean Fuel Combination? Determining the Natural Gas Blending Wall in Biofuel Production. Environmental Science & Technology. PMID 26010031 DOI: 10.1021/Acs.Est.5B00060 |
0.607 |
|
| 2015 |
Class CA, Aguilera-Iparraguirre J, Green WH. A kinetic and thermochemical database for organic sulfur and oxygen compounds. Physical Chemistry Chemical Physics : Pccp. 17: 13625-39. PMID 25941683 DOI: 10.1039/C4Cp05631K |
0.742 |
|
| 2015 |
Buras ZJ, Dames EE, Merchant SS, Liu G, Elsamra RM, Green WH. Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene. The Journal of Physical Chemistry. A. 119: 7325-38. PMID 25919855 DOI: 10.1021/Jp512705R |
0.775 |
|
| 2015 |
Newman SG, Lee K, Cai J, Yang L, Green WH, Jensen KF. Continuous thermal oxidation of alkenes with nitrous oxide in a packed bed reactor Industrial and Engineering Chemistry Research. 54: 4166-4173. DOI: 10.1021/Ie504129E |
0.801 |
|
| 2015 |
Vandewiele NM, Magoon GR, Van Geem KM, Reyniers MF, Green WH, Marin GB. Kinetic modeling of jet propellant-10 pyrolysis Energy and Fuels. 29: 413-427. DOI: 10.1021/Ef502274R |
0.814 |
|
| 2015 |
Carr AG, Class CA, Lai L, Kida Y, Monrose T, Green WH. Supercritical Water Treatment of Crude Oil and Hexylbenzene: An Experimental and Mechanistic Study on Alkylbenzene Decomposition Energy and Fuels. 29: 5290-5302. DOI: 10.1021/Acs.Energyfuels.5B01040 |
0.783 |
|
| 2015 |
Timko MT, Ghoniem AF, Green WH. Upgrading and desulfurization of heavy oils by supercritical water Journal of Supercritical Fluids. 96: 114-123. DOI: 10.1016/J.Supflu.2014.09.015 |
0.451 |
|
| 2015 |
Fridlyand A, Goldsborough SS, Brezinsky K, Merchant SS, Green WH. Influence of the double bond position on the oxidation of decene isomers at high pressures and temperatures Proceedings of the Combustion Institute. 35: 333-340. DOI: 10.1016/j.proci.2014.06.020 |
0.736 |
|
| 2015 |
Ismail H, Park J, Wong BM, Green WH, Lin MC. A theoretical and experimental kinetic study of phenyl radical addition to butadiene Proceedings of the Combustion Institute. 30: 1049-1056. DOI: 10.1016/j.proci.2004.08.127 |
0.641 |
|
| 2015 |
Shetty M, Murugappan K, Prasomsri T, Green WH, Román-Leshkov Y. Reactivity and stability investigation of supported molybdenum oxide catalysts for the hydrodeoxygenation (HDO) of m-cresol Journal of Catalysis. 331: 86-97. DOI: 10.1016/J.Jcat.2015.07.034 |
0.782 |
|
| 2015 |
Dames EE, Rosen AS, Weber BW, Gao CW, Sung CJ, Green WH. A detailed combined experimental and theoretical study on dimethyl ether/propane blended oxidation Combustion and Flame. DOI: 10.1016/J.Combustflame.2016.02.021 |
0.83 |
|
| 2015 |
Merchant SS, Goldsmith CF, Vandeputte AG, Burke MP, Klippenstein SJ, Green WH. Understanding low-temperature first-stage ignition delay: Propane Combustion and Flame. 162: 3658-3673. DOI: 10.1016/J.Combustflame.2015.07.005 |
0.794 |
|
| 2015 |
Gao CW, Vandeputte AG, Yee NW, Green WH, Bonomi RE, Magoon GR, Wong HW, Oluwole OO, Lewis DK, Vandewiele NM, Van Geem KM. JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation Combustion and Flame. 162: 3115-3129. DOI: 10.1016/J.Combustflame.2015.02.010 |
0.822 |
|
| 2015 |
Van de Vijver R, Vandewiele NM, Vandeputte AG, Van Geem KM, Reyniers MF, Green WH, Marin GB. Rule-based ab initio kinetic model for alkyl sulfide pyrolysis Chemical Engineering Journal. 278: 385-393. DOI: 10.1016/J.Cej.2014.10.067 |
0.671 |
|
| 2014 |
Buras ZJ, Elsamra RM, Green WH. Direct Determination of the Simplest Criegee Intermediate (CH2OO) Self Reaction Rate. The Journal of Physical Chemistry Letters. 5: 2224-8. PMID 26279538 DOI: 10.1021/Jz5008406 |
0.434 |
|
| 2014 |
Pérez de Tudela R, Suleimanov YV, Richardson JO, Sáez Rábanos V, Green WH, Aoiz FJ. Stress Test for Quantum Dynamics Approximations: Deep Tunneling in the Muonium Exchange Reaction D + HMu → DMu + H. The Journal of Physical Chemistry Letters. 5: 4219-24. PMID 26278957 DOI: 10.1021/Jz502216G |
0.712 |
|
| 2014 |
Prozument K, Suleimanov YV, Buesser B, Oldham JM, Green WH, Suits AG, Field RW. A Signature of Roaming Dynamics in the Thermal Decomposition of Ethyl Nitrite: Chirped-Pulse Rotational Spectroscopy and Kinetic Modeling. The Journal of Physical Chemistry Letters. 5: 3641-8. PMID 26278732 DOI: 10.1021/Jz501758P |
0.723 |
|
| 2014 |
Suleimanov YV, Kong WJ, Guo H, Green WH. Ring-polymer molecular dynamics: rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D)). The Journal of Chemical Physics. 141: 244103. PMID 25554129 DOI: 10.1063/1.4904080 |
0.706 |
|
| 2014 |
Gonzalez-Lavado E, Corchado JC, Suleimanov YV, Green WH, Espinosa-Garcia J. Theoretical kinetics study of the O(³P) + CH₄/CD₄ hydrogen abstraction reaction: the role of anharmonicity, recrossing effects, and quantum mechanical tunneling. The Journal of Physical Chemistry. A. 118: 3243-52. PMID 24749673 DOI: 10.1021/Jp5028965 |
0.716 |
|
| 2014 |
Kida Y, Class CA, Concepcion AJ, Timko MT, Green WH. Combining experiment and theory to elucidate the role of supercritical water in sulfide decomposition. Physical Chemistry Chemical Physics : Pccp. 16: 9220-8. PMID 24728624 DOI: 10.1039/C4Cp00711E |
0.8 |
|
| 2014 |
Buras ZJ, Elsamra RM, Jalan A, Middaugh JE, Green WH. Direct kinetic measurements of reactions between the simplest Criegee intermediate CH2OO and alkenes. The Journal of Physical Chemistry. A. 118: 1997-2006. PMID 24559303 DOI: 10.1021/Jp4118985 |
0.8 |
|
| 2014 |
Li Y, Suleimanov YV, Green WH, Guo H. Quantum rate coefficients and kinetic isotope effect for the reaction Cl + CH4 → HCl + CH3 from ring polymer molecular dynamics. The Journal of Physical Chemistry. A. 118: 1989-96. PMID 24558961 DOI: 10.1021/Jp501043Z |
0.711 |
|
| 2014 |
Pérez De Tudela R, Suleimanov YV, Richardson JO, Sáez Rábanos V, Green WH, Aoiz FJ. Stress test for quantum dynamics approximations: Deep tunneling in the muonium exchange reaction D + HMu → DMu + H Journal of Physical Chemistry Letters. 5: 4219-4224. DOI: 10.1021/jz502216g |
0.641 |
|
| 2014 |
Prozument K, Suleimanov YV, Buesser B, Oldham JM, Green WH, Suits AG, Field RW. A signature of roaming dynamics in the thermal decomposition of ethyl nitrite: Chirped-pulse rotational spectroscopy and kinetic modeling Journal of Physical Chemistry Letters. 5: 3641-3648. DOI: 10.1021/jz501758p |
0.633 |
|
| 2014 |
Buras ZJ, Elsamra RMI, Green WH. Direct determination of the simplest Criegee intermediate (CH 2OO) self reaction rate Journal of Physical Chemistry Letters. 5: 2224-2228. DOI: 10.1021/jz5008406 |
0.336 |
|
| 2014 |
Liu Z, Green WH. Analysis of adsorbent-based warm CO2 capture technology for integrated gasification combined cycle (IGCC) power plants Industrial and Engineering Chemistry Research. 53: 11145-11158. DOI: 10.1021/Ie4030006 |
0.611 |
|
| 2014 |
Kida Y, Carr AG, Green WH. Cleavage of side chains on thiophenic compounds by supercritical water treatment of crude oil quantified by two-dimensional gas chromatography with sulfur chemiluminescence detection Energy and Fuels. 28: 6589-6595. DOI: 10.1021/Ef5015956 |
0.613 |
|
| 2014 |
Vandewiele NM, Magoon GR, Van Geem KM, Reyniers MF, Green WH, Marin GB. Experimental and modeling study on the thermal decomposition of jet propellant-10 Energy and Fuels. 28: 4976-4985. DOI: 10.1021/Ef500936M |
0.806 |
|
| 2014 |
Timko MT, Schmois E, Patwardhan P, Kida Y, Class CA, Green WH, Nelson RK, Reddy CM. Response of different types of sulfur compounds to oxidative desulfurization of jet fuel Energy and Fuels. 28: 2977-2983. DOI: 10.1021/Ef500216P |
0.768 |
|
| 2014 |
Allen JW, Scheer AM, Gao CW, Merchant SS, Vasu SS, Welz O, Savee JD, Osborn DL, Lee C, Vranckx S, Wang Z, Qi F, Fernandes RX, Green WH, Hadi MZ, et al. A coordinated investigation of the combustion chemistry of diisopropyl ketone, a prototype for biofuels produced by endophytic fungi Combustion and Flame. 161: 711-724. DOI: 10.1016/J.Combustflame.2013.10.019 |
0.82 |
|
| 2013 |
Yang KR, Jalan A, Green WH, Truhlar DG. 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. Journal of Chemical Theory and Computation. 9: 418-431. PMID 26589044 DOI: 10.1021/Ct3009528 |
0.679 |
|
| 2013 |
Li Y, Suleimanov YV, Yang M, Green WH, Guo H. Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O((3)P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects. The Journal of Physical Chemistry Letters. 4: 48-52. PMID 26291210 DOI: 10.1021/Jz3019513 |
0.71 |
|
| 2013 |
Jalan A, Allen JW, Green WH. Chemically activated formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones. Physical Chemistry Chemical Physics : Pccp. 15: 16841-52. PMID 23958859 DOI: 10.1039/C3Cp52598H |
0.791 |
|
| 2013 |
Jalan A, Alecu IM, Meana-Pañeda R, Aguilera-Iparraguirre J, Yang KR, Merchant SS, Truhlar DG, Green WH. New pathways for formation of acids and carbonyl products in low-temperature oxidation: the Korcek decomposition of γ-ketohydroperoxides. Journal of the American Chemical Society. 135: 11100-14. PMID 23862563 DOI: 10.1021/Ja4034439 |
0.816 |
|
| 2013 |
Rosado-Reyes CM, Tsang W, Alecu IM, Merchant SS, Green WH. Dehydration of isobutanol and the elimination of water from fuel alcohols. The Journal of Physical Chemistry. A. 117: 6724-36. PMID 23805873 DOI: 10.1021/Jp4045513 |
0.79 |
|
| 2013 |
Allen JW, Green WH, Li Y, Guo H, Suleimanov YV. Communication: full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O. The Journal of Chemical Physics. 138: 221103. PMID 23781774 DOI: 10.1063/1.4811329 |
0.785 |
|
| 2013 |
Li Y, Suleimanov YV, Li J, Green WH, Guo H. Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics. The Journal of Chemical Physics. 138: 094307. PMID 23485294 DOI: 10.1063/1.4793394 |
0.718 |
|
| 2013 |
Jalan A, West RH, Green WH. An extensible framework for capturing solvent effects in computer generated kinetic models. The Journal of Physical Chemistry. B. 117: 2955-70. PMID 23301874 DOI: 10.1021/Jp310824H |
0.826 |
|
| 2013 |
Li Y, Suleimanov YV, Yang M, Green WH, Guo H. Ring polymer molecular dynamics calculations of thermal rate constants for the O(3P) + CH4 → OH + CH3 reaction: Contributions of quantum effects Journal of Physical Chemistry Letters. 4: 48-52. DOI: 10.1021/jz3019513 |
0.664 |
|
| 2013 |
Liu Z, Green WH. Experimental investigation of sorbent for warm CO2 capture by pressure swing adsorption Industrial and Engineering Chemistry Research. 52: 9665-9673. DOI: 10.1021/Ie303534U |
0.609 |
|
| 2013 |
Patwardhan PR, Timko MT, Class CA, Bonomi RE, Kida Y, Hernandez HH, Tester JW, Green WH. Supercritical water desulfurization of organic sulfides is consistent with free-radical kinetics Energy and Fuels. 27: 6108-6117. DOI: 10.1021/Ef401150W |
0.805 |
|
| 2013 |
Yang KR, Jalan A, Green WH, Truhlar DG. 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 Journal of Chemical Theory and Computation. 9: 418-431. DOI: 10.1021/ct3009528 |
0.637 |
|
| 2013 |
Suleimanov YV, Allen JW, Green WH. RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics Computer Physics Communications. 184: 833-840. DOI: 10.1016/J.Cpc.2012.10.017 |
0.753 |
|
| 2013 |
Magoon GR, Green WH. Design and implementation of a next-generation software interface for on-the-fly quantum and force field calculations in automated reaction mechanism generation Computers and Chemical Engineering. 52: 35-45. DOI: 10.1016/J.Compchemeng.2012.11.009 |
0.806 |
|
| 2013 |
Hansen N, Merchant SS, Harper MR, Green WH. The predictive capability of an automatically generated combustion chemistry mechanism: Chemical structures of premixed iso-butanol flames Combustion and Flame. 160: 2343-2351. DOI: 10.1016/J.Combustflame.2013.05.013 |
0.787 |
|
| 2013 |
Merchant SS, Zanoelo EF, Speth RL, Harper MR, Van Geem KM, Green WH. Combustion and pyrolysis of iso-butanol: Experimental and chemical kinetic modeling study Combustion and Flame. 160: 1907-1929. DOI: 10.1016/J.Combustflame.2013.04.023 |
0.817 |
|
| 2013 |
Jalan A, Green WH. From electrons to engines: Kinetic modeling of low-temperature hydrocarbon oxidation and applications in engine and atmospheric chemistry Computational Molecular Science and Engineering Forum 2013 - Core Programming Area At the 2013 Aiche Annual Meeting: Global Challenges For Engineering a Sustainable Future. 57-58. |
0.651 |
|
| 2012 |
Goldsmith CF, Magoon GR, Green WH. Database of small molecule thermochemistry for combustion. The Journal of Physical Chemistry. A. 116: 9033-57. PMID 22873426 DOI: 10.1021/Jp303819E |
0.801 |
|
| 2012 |
Kislov VV, Mebel AM, Aguilera-Iparraguirre J, Green WH. Reaction of phenyl radical with propylene as a possible source of indene and other polycyclic aromatic hydrocarbons: an ab initio/RRKM-ME study. The Journal of Physical Chemistry. A. 116: 4176-91. PMID 22468969 DOI: 10.1021/Jp212338G |
0.446 |
|
| 2012 |
Goldsmith CF, Green WH, Klippenstein SJ. Role of O2 + QOOH in low-temperature ignition of propane. 1. Temperature and pressure dependent rate coefficients. The Journal of Physical Chemistry. A. 116: 3325-46. PMID 22250995 DOI: 10.1021/Jp210722W |
0.716 |
|
| 2012 |
Allen JW, Goldsmith CF, Green WH. Automatic estimation of pressure-dependent rate coefficients. Physical Chemistry Chemical Physics : Pccp. 14: 1131-55. PMID 22146884 DOI: 10.1039/C1Cp22765C |
0.742 |
|
| 2012 |
Kaiser RI, Parker DS, Goswami M, Zhang F, Kislov VV, Mebel AM, Aguilera-Iparraguirre J, Green WH. Crossed beam reaction of phenyl and D5-phenyl radicals with propene and deuterated counterparts--competing atomic hydrogen and methyl loss pathways. Physical Chemistry Chemical Physics : Pccp. 14: 720-9. PMID 22116319 DOI: 10.1039/C1Cp22758K |
0.432 |
|
| 2012 |
Allen JW, Green WH. Reply to comment on "automatic estimation of pressure-dependent rate coefficients" (J. W. Allen, C. F. Goldsmith, and W. H. Green, Phys. Chem. Chem. Phys., 2011, 14, 1131-1155) Physical Chemistry Chemical Physics. 14: 8434. DOI: 10.1039/C2Cp40927E |
0.627 |
|
| 2012 |
Couling DJ, Das U, Green WH. Analysis of hydroxide sorbents for CO 2 capture from warm syngas Industrial and Engineering Chemistry Research. 51: 13473-13481. DOI: 10.1021/Ie300189A |
0.782 |
|
| 2012 |
Gonzalez LA, Kracke P, Green WH, Tester JW, Shafer LM, Timko MT. Oxidative desulfurization of middle-distillate fuels using activated carbon and power ultrasound Energy and Fuels. 26: 5164-5176. DOI: 10.1021/Ef201289R |
0.579 |
|
| 2012 |
Couling DJ, Nguyen HV, Green WH. Screening of metal oxides and metal sulfides as sorbents for elemental mercury at elevated temperatures Fuel. 97: 783-795. DOI: 10.1016/J.Fuel.2012.03.011 |
0.793 |
|
| 2012 |
Shi Y, Green WH, Wong HW, Oluwole OO. Accelerating multi-dimensional combustion simulations using GPU and hybrid explicit/implicit ODE integration Combustion and Flame. 159: 2388-2397. DOI: 10.1016/J.Combustflame.2012.02.016 |
0.789 |
|
| 2012 |
Oluwole OO, Shi Y, Wong HW, Green WH. An Exact-Steady-state Adaptive Chemistry method for combustion simulations: Combining the efficiency of reduced models and the accuracy of the full model Combustion and Flame. 159: 2352-2362. DOI: 10.1016/J.Combustflame.2012.02.011 |
0.802 |
|
| 2012 |
Couling DJ, Nguyen HV, Green WH. Screening of binary alloys for warm temperature capture of elemental mercury using density functional theory Chemical Engineering Science. 80: 128-133. DOI: 10.1016/J.Ces.2012.05.044 |
0.78 |
|
| 2012 |
Magoon GR, Aguilera-Iparraguirre J, Green WH, Lutz JJ, Piecuch P, Wong HW, Oluwole OO. Detailed chemical kinetic modeling of JP-10 (exo- tetrahydrodicyclopentadiene) high-temperature oxidation: Exploring the role of biradical species in initial decomposition steps International Journal of Chemical Kinetics. 44: 179-193. DOI: 10.1002/Kin.20702 |
0.823 |
|
| 2012 |
Wright MM, Román-Leshkov Y, Green WH. Investigating the techno-economic trade-offs of hydrogen source using a response surface model of drop-in biofuel production via bio-oil upgrading Biofuels, Bioproducts and Biorefining. 6: 503-520. DOI: 10.1002/Bbb.1340 |
0.604 |
|
| 2012 |
Timko MT, Kida Y, Patwardhan P, Ates A, Edwards R, Class C, Wu G, Dabiri S, Al-Somali AM, Choi KH, Tester JW, Ghoniem A, Green WH. Multiphysics Approach to Developing a New Heavy Oil Upgrading Technology Aiche 2012 - 2012 Aiche Annual Meeting, Conference Proceedings. |
0.478 |
|
| 2012 |
Parmar RD, Jalan A, Shekhawat D, Green WH, Peppley BA, Karan K. Multi-physics modeling of auto-thermal diesel surrogate reforming Aiche 2012 - 2012 Aiche Annual Meeting, Conference Proceedings. |
0.64 |
|
| 2011 |
Hansen N, Harper MR, Green WH. High-temperature oxidation chemistry of n-butanol--experiments in low-pressure premixed flames and detailed kinetic modeling. Physical Chemistry Chemical Physics : Pccp. 13: 20262-74. PMID 21993635 DOI: 10.1039/C1Cp21663E |
0.498 |
|
| 2011 |
Couling DJ, Prakash K, Green WH. Analysis of membrane and adsorbent processes for warm syngas cleanup in integrated gasification combined-cycle power with CO 2 capture and sequestration Industrial and Engineering Chemistry Research. 50: 11313-11336. DOI: 10.1021/Ie200291J |
0.783 |
|
| 2011 |
Goldsmith CF, Klippenstein SJ, Green WH. Theoretical rate coefficients for allyl + HO2 and allyloxy decomposition Proceedings of the Combustion Institute. 33: 273-282. DOI: 10.1016/j.proci.2010.05.054 |
0.643 |
|
| 2011 |
Harper MR, Geem KMV, Pyl SP, Merchant SS, Marin GB, Green WH. Erratum to “Comprehensive reaction mechanism for n-butanol pyrolysis and combustion” [Combust. Flame 158 (2011) 16–41] Combustion and Flame. 158: 2075. DOI: 10.1016/J.Combustflame.2011.02.023 |
0.786 |
|
| 2011 |
Shi Y, Green WH, Wong HW, Oluwole OO. Redesigning combustion modeling algorithms for the Graphics Processing Unit (GPU): Chemical kinetic rate evaluation and ordinary differential equation integration Combustion and Flame. 158: 836-847. DOI: 10.1016/J.Combustflame.2011.01.024 |
0.807 |
|
| 2011 |
Harper MR, Van Geem KM, Pyl SP, Marin GB, Green WH. Comprehensive reaction mechanism for n-butanol pyrolysis and combustion Combustion and Flame. 158: 16-41. DOI: 10.1016/J.Combustflame.2010.06.002 |
0.516 |
|
| 2011 |
Blaylock DW, Zhu YA, Green WH. Computational investigation of the thermochemistry and kinetics of steam methane reforming over a multi-faceted nickel catalyst Topics in Catalysis. 54: 828-844. DOI: 10.1007/S11244-011-9704-Z |
0.812 |
|
| 2011 |
West RH, Jalan A, Green WH. Multiphysics model of diesel injector deposit formation 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings. |
0.646 |
|
| 2011 |
Jalan A, West RH, Green WH. Progress towards capturing solvent effects in automatic mechanism generation Aiche Annual Meeting, Conference Proceedings. |
0.652 |
|
| 2010 |
Sharma S, Raman S, Green WH. Intramolecular hydrogen migration in alkylperoxy and hydroperoxyalkylperoxy radicals: accurate treatment of hindered rotors. The Journal of Physical Chemistry. A. 114: 5689-701. PMID 20405886 DOI: 10.1021/Jp9098792 |
0.815 |
|
| 2010 |
Jalan A, Ashcraft RW, West RH, Green WH. Predicting solvation energies for kinetic modeling Annual Reports On the Progress of Chemistry - Section C. 106: 211-258. DOI: 10.1039/b811056p |
0.794 |
|
| 2010 |
Van Geem KM, Pyl SP, Marin GB, Harper MR, Green WH. Accurate high-temperature reaction networks for alternative fuels: Butanol isomers Industrial and Engineering Chemistry Research. 49: 10399-10420. DOI: 10.1021/Ie1005349 |
0.471 |
|
| 2010 |
Sharma S, Harper MR, Green WH. Modeling of 1,3-hexadiene, 2,4-hexadiene and 1,4-hexadiene-doped methane flames: Flame modeling, benzene and styrene formation Combustion and Flame. 157: 1331-1345. DOI: 10.1016/J.Combustflame.2010.02.012 |
0.595 |
|
| 2010 |
Jain A, Seyed-Reihani S, Fischer CC, Couling DJ, Ceder G, Green WH. Corrigendum to “Ab initio screening of metal sorbents for elemental mercury capture in syngas streams” [Chem. Eng. Sci. 65 (2010) 3025–3033] Chemical Engineering Science. 65: 5295. DOI: 10.1016/J.Ces.2010.05.043 |
0.758 |
|
| 2010 |
Jain A, Seyed-Reihani SA, Fischer CC, Couling DJ, Ceder G, Green WH. Ab initio screening of metal sorbents for elemental mercury capture in syngas streams Chemical Engineering Science. 65: 3025-3033. DOI: 10.1016/J.Ces.2010.01.024 |
0.78 |
|
| 2010 |
West RH, Jalan A, Green WH. Building models of liquid phase kinetics and separation: Hydrocarbon autoxidation Aiche Annual Meeting, Conference Proceedings. |
0.643 |
|
| 2010 |
Timko MT, Gonzalez LA, Shafer LM, Tester JW, Kracke P, Green WH. Selective sulfur removal from JP-8 jet fuel Acs National Meeting Book of Abstracts. |
0.489 |
|
| 2010 |
Gonzalez LA, Miake-Lye RC, Timko MT, Kracke P, Zhou S, Tester JW, Green WH. Oxidative desulfurization of middle distillate fuels for fuel cell applications Acs National Meeting Book of Abstracts. |
0.497 |
|
| 2009 |
Goldsmith CF, Ismail H, Green WH. Pressure and temperature dependence of the reaction of vinyl radical with alkenes III: measured rates and predicted product distributions for vinyl + butene. The Journal of Physical Chemistry. A. 113: 13357-71. PMID 19624112 DOI: 10.1021/Jp9042039 |
0.746 |
|
| 2009 |
Sharma S, Green WH. Computed rate coefficients and product yields for c-C5H5 + CH3 --> products. The Journal of Physical Chemistry. A. 113: 8871-82. PMID 19591475 DOI: 10.1021/Jp900679T |
0.617 |
|
| 2009 |
Ismail H, Abel PR, Green WH, Fahr A, Jusinski LE, Knepp AM, Zádor J, Meloni G, Selby TM, Osborn DL, Taatjes CA. Temperature-dependent kinetics of the vinyl radical (C2H3) self-reaction. The Journal of Physical Chemistry. A. 113: 1278-86. PMID 19146471 DOI: 10.1021/Jp8096132 |
0.68 |
|
| 2009 |
Ogura T, Angelos JP, Green WH, Cheng WK, Kenney TE, Xu Y. Primary reference fuel behavior in a hcci engine near the low-load limit Sae International Journal of Fuels and Lubricants. 1: 1098-1109. DOI: 10.4271/2008-01-1667 |
0.533 |
|
| 2009 |
Blaylock DW, Ogura T, Green WH, Beran GJO. Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions Journal of Physical Chemistry C. 113: 4898-4908. DOI: 10.1021/Jp806527Q |
0.82 |
|
| 2009 |
Goldsmith CF, Ismail H, Abel PR, Green WH. Pressure and temperature dependence of the reaction of vinyl radical with alkenes II: Measured rates and predicted product distributions for vinyl + propene Proceedings of the Combustion Institute. 32: 139-148. DOI: 10.1016/j.proci.2008.06.142 |
0.724 |
|
| 2009 |
West RH, Shirley RA, Kraft M, Goldsmith CF, Green WH. A detailed kinetic model for combustion synthesis of titania from TiCl4 Combustion and Flame. 156: 1764-1770. DOI: 10.1016/J.Combustflame.2009.04.011 |
0.805 |
|
| 2009 |
Singer MA, Green WH. Using adaptive proper orthogonal decomposition to solve the reaction-diffusion equation Applied Numerical Mathematics. 59: 272-279. DOI: 10.1016/J.Apnum.2008.02.004 |
0.438 |
|
| 2009 |
Timko MT, Gonzalez LA, Miake-Lye RC, Kracke PEH, Tester JW, Green WH. Inexpensive oxidative desulfurization of middle distillate fuels for portable power applications Aiche Annual Meeting, Conference Proceedings. |
0.497 |
|
| 2009 |
West RH, Jalan A, Green WH. Building kinetic models for the liquid phase: Hydrocarbon autoxidation Aiche Annual Meeting, Conference Proceedings. |
0.647 |
|
| 2008 |
Ashcraft RW, Green WH. Thermochemical properties and group values for nitrogen-containing molecules. The Journal of Physical Chemistry. A. 112: 9144-52. PMID 18754603 DOI: 10.1021/Jp803759M |
0.775 |
|
| 2008 |
Ashcraft RW, Raman S, Green WH. Predicted reaction rates of H(x)N(y)O(z) intermediates in the oxidation of hydroxylamine by aqueous nitric acid. The Journal of Physical Chemistry. A. 112: 7577-93. PMID 18652432 DOI: 10.1021/Jp711401P |
0.829 |
|
| 2008 |
Wen JZ, Richter H, Green WH, Howard JB, Treska M, Jardim PM, Vander Sande JB. Experimental study of catalyst nanoparticle and single walled carbon nanotube formation in a controlled premixed combustion Journal of Materials Chemistry. 18: 1561-1569. DOI: 10.1039/B717067J |
0.633 |
|
| 2008 |
Mitsos A, Oxberry GM, Barton PI, Green WH. Optimal automatic reaction and species elimination in kinetic mechanisms Combustion and Flame. 155: 118-132. DOI: 10.1016/J.Combustflame.2008.03.004 |
0.663 |
|
| 2008 |
Celnik MS, West RH, Morgan NM, Kraft M, Moisala A, Wen JZ, Green WH, Richter H. Modelling gas-phase synthesis of single-walled carbon nanotubes on iron catalyst particles Carbon. 46: 422-433. DOI: 10.1016/J.Carbon.2007.12.004 |
0.772 |
|
| 2008 |
Ploeger JM, Green WH, Tester JW. Co-oxidation of ammonia and ethanol in supercritical water, part 2: Modeling demonstrates the importance of H2NNOx International Journal of Chemical Kinetics. 40: 653-662. DOI: 10.1002/Kin.20345 |
0.617 |
|
| 2008 |
Ogura T, Blaylock DW, Beran GJO, Green WH. Thermochemistry and kinetics of steam methane reforming on Ni(111) under realistic conditions Acs National Meeting Book of Abstracts. |
0.555 |
|
| 2008 |
Blaylock DW, Beran GJO, Green WH. Computational investigation of steam methane reforming thermochemistry and microkinetics over Ni(111) catalyst Acs National Meeting Book of Abstracts. |
0.529 |
|
| 2007 |
Ashcraft RW, Raman S, Green WH. Ab initio aqueous thermochemistry: application to the oxidation of hydroxylamine in nitric acid solution. The Journal of Physical Chemistry. B. 111: 11968-83. PMID 17887786 DOI: 10.1021/Jp073539T |
0.798 |
|
| 2007 |
Ismail H, Goldsmith CF, Abel PR, Howe PT, Fahr A, Halpern JB, Jusinski LE, Georgievskii Y, Taatjes CA, Green WH. Pressure and temperature dependence of the reaction of vinyl radical with ethylene. The Journal of Physical Chemistry. A. 111: 6843-51. PMID 17569512 DOI: 10.1021/Jp071041L |
0.755 |
|
| 2007 |
West RH, Beran GJ, Green WH, Kraft M. First-principles thermochemistry for the production of TiO2 from TiCl4. The Journal of Physical Chemistry. A. 111: 3560-5. PMID 17441693 DOI: 10.1021/Jp0661950 |
0.804 |
|
| 2007 |
Petway SV, Ismail H, Green WH, Estupiñan EG, Jusinski LE, Taatjes CA. Measurements and automated mechanism generation modeling of OH production in photolytically initiated oxidation of the neopentyl radical. The Journal of Physical Chemistry. A. 111: 3891-900. PMID 17439192 DOI: 10.1021/Jp0668549 |
0.702 |
|
| 2007 |
Oluwole OO, Barton PI, Green WH. Obtaining accurate solutions using reduced chemical kinetic models: a new model reduction method for models rigorously validated over ranges Combustion Theory and Modelling. 11: 127-146. DOI: 10.1080/13647830600924601 |
0.817 |
|
| 2007 |
Wen JZ, Goldsmith CF, Ashcraft RW, Green WH. Detailed kinetic modeling of iron nanoparticle synthesis from the decomposition of Fe(CO)5 Journal of Physical Chemistry C. 111: 5677-5688. DOI: 10.1021/Jp066579Q |
0.779 |
|
| 2007 |
West RH, Celnik MS, Inderwildi OR, Kraft M, Beran GJO, Green WH. Toward a comprehensive model of the synthesis of TiO2 particles from TiCl4 Industrial and Engineering Chemistry Research. 46: 6147-6156. DOI: 10.1021/Ie0706414 |
0.784 |
|
| 2007 |
Green WH. Predictive Kinetics: A New Approach for the 21st Century Advances in Chemical Engineering. 32: 1-313. DOI: 10.1016/S0065-2377(07)32001-2 |
0.495 |
|
| 2007 |
Ismail H, Abel PR, Goldsmith CF, Green WH, Jusinski LE, Taatjes CA. Measuring vinyl radical kinetics with a flash-photolysis picosecond Ti:sapphire laser absorption spectrometer 2007 Aiche Annual Meeting. |
0.52 |
|
| 2006 |
Yu J, Sumathi R, Green WH. Accurate and efficient method for predicting thermochemistry of furans and ortho-arynes: expansion of the bond-centered group additivity method. The Journal of Physical Chemistry. A. 110: 6971-7. PMID 16722711 DOI: 10.1021/Jp056357C |
0.788 |
|
| 2006 |
Singer AB, Taylor JW, Barton PI, Green WH. Global dynamic optimization for parameter estimation in chemical kinetics. The Journal of Physical Chemistry. A. 110: 971-6. PMID 16419997 DOI: 10.1021/Jp0548873 |
0.695 |
|
| 2006 |
Ploeger JM, Bielenberg PA, Dinaro-Blanchard JL, Lachance RP, Taylor JD, Green WH, Tester JW. Modeling oxidation and hydrolysis reactions in supercritical water - Free radical elementary reaction networks and their applications Combustion Science and Technology. 178: 363-398. DOI: 10.1080/00102200500287209 |
0.676 |
|
| 2006 |
Ploeger JM, Green WH, Tester JW. Co-oxidation of methylphosphonic acid and ethanol in supercritical water. II: Elementary reaction rate model Journal of Supercritical Fluids. 39: 239-245. DOI: 10.1016/J.Supflu.2006.03.003 |
0.605 |
|
| 2006 |
Oluwole OO, Bhattacharjee B, Tolsma JE, Barton PI, Green WH. Rigorous valid ranges for optimally reduced kinetic models Combustion and Flame. 146: 348-365. DOI: 10.1016/J.Combustflame.2006.02.009 |
0.817 |
|
| 2006 |
Wong HW, Cesa MC, Golab JT, Brazdil JF, Green WH. Kinetic modeling to estimate fundamental yield bounds for selective propylene oxidation over bifunctional catalysts Applied Catalysis a: General. 303: 177-191. DOI: 10.1016/J.Apcata.2006.01.039 |
0.646 |
|
| 2006 |
Van Geem KM, Reyniers M, Marin GB, Song J, Green WH, Matheu DM. Automatic reaction network generation using RMG for steam cracking of n-hexane Aiche Journal. 52: 718-730. DOI: 10.1002/Aic.10655 |
0.818 |
|
| 2005 |
Bhattacharjee B, Green WH, Barton PI. Interval methods for semi-infinite programs Computational Optimization and Applications. 30: 63-93. DOI: 10.1007/S10589-005-4556-8 |
0.77 |
|
| 2005 |
Bhattacharjee B, Lemonidis P, Green WH, Barton PI. Global solution of semi-infinite programs Mathematical Programming. 103: 283-307. DOI: 10.1007/S10107-005-0583-6 |
0.766 |
|
| 2004 |
Moeser GD, Green WH, Laibinis PE, Linse P, Hatton TA. Structure of polymer-stabilized magnetic fluids: small-angle neutron scattering and mean-field lattice modeling. Langmuir : the Acs Journal of Surfaces and Colloids. 20: 5223-34. PMID 15986656 DOI: 10.1021/La036240K |
0.768 |
|
| 2004 |
Yu J, Sumathi R, Green WH. Accurate and efficient method for predicting thermochemistry of polycyclic aromatic hydrocarbons - bond-centered group additivity. Journal of the American Chemical Society. 126: 12685-700. PMID 15453803 DOI: 10.1021/Ja048333+ |
0.801 |
|
| 2004 |
Green WH, Wijaya CD, Yelvington PE, Sumathi R. Predicting chemical kinetics with computational chemistry: is QOOH→HOQO important in fuel ignition? Molecular Physics. 102: 371-380. DOI: 10.1080/00268970410001675617 |
0.796 |
|
| 2004 |
Yelvington PE, Bernat i Rallo M, Liput S, Tester JW, Green WH, Yang J. Prediction of performance maps for homogeneous-charge compression-ignition engines Combustion Science and Technology. 176: 1243-1282. DOI: 10.1080/00102200490457420 |
0.781 |
|
| 2004 |
Sullivan PA, Ploeger JM, Green WH, Tester JW. Elementary reaction rate model for MPA oxidation in supercritical water Physical Chemistry Chemical Physics. 6: 4310-4320. DOI: 10.1039/B402743D |
0.676 |
|
| 2004 |
Sullivan PA, Sumathi R, Green WH, Tester JW. Ab initio modeling of organophosphorus combustion chemistry Physical Chemistry Chemical Physics. 6: 4296-4309. DOI: 10.1039/B402742F |
0.667 |
|
| 2004 |
Taylor JW, Ehlker G, Carstensen HH, Ruslen L, Field RW, Green WH. Direct measurement of the fast, reversible addition of oxygen to cyclohexadienyl radicals in nonpolar solvents Journal of Physical Chemistry A. 108: 7193-7203. DOI: 10.1021/Jp0379547 |
0.813 |
|
| 2004 |
Barton PI, Bhattacharjee B, Green WH. Global solution of semi-infinite programs Computer-Aided Chemical Engineering. 18: 571-576. DOI: 10.1016/S1570-7946(04)80161-5 |
0.761 |
|
| 2004 |
Moeser GD, Roach KA, Green WH, Hatton TA, Laibinis PE. High-gradient magnetic separation of coated magnetic nanoparticles Aiche Journal. 50: 2835-2848. DOI: 10.1002/Aic.10270 |
0.434 |
|
| 2003 |
Schwer DA, Lu P, Green WH, Semião V. A consistent-splitting approach to computing stiff steady-state reacting flows with adaptive chemistry Combustion Theory and Modelling. 7: 383-399. DOI: 10.1088/1364-7830/7/2/310 |
0.411 |
|
| 2003 |
Sumathi R, Green WH. Oxygenate, oxyalkyl and alkoxycarbonyl thermochemistry and rates for hydrogen abstraction from oxygenates Physical Chemistry Chemical Physics. 5: 3402-3417. DOI: 10.1039/B307050F |
0.46 |
|
| 2003 |
Matheu DM, Dean AM, Grenda JM, Green WH. Mechanism Generation with Integrated Pressure Dependence: A New Model for Methane Pyrolysis Journal of Physical Chemistry A. 107: 8552-8565. DOI: 10.1021/Jp0345957 |
0.827 |
|
| 2003 |
Wong BM, Matheu DM, Green WH. Temperature and molecular size dependence of the high-pressure limit Journal of Physical Chemistry A. 107: 6206-6211. DOI: 10.1021/Jp034165G |
0.799 |
|
| 2003 |
Wijaya CD, Sumathi R, Green WH. Thermodynamic Properties and Kinetic Parameters for Cyclic Ether Formation from Hydroperoxyalkyl Radicals Journal of Physical Chemistry A. 107: 4908-4920. DOI: 10.1021/Jp027471N |
0.815 |
|
| 2003 |
Grenda JM, Androulakis IP, Dean AM, Green WH. Application of Computational Kinetic Mechanism Generation to Model the Autocatalytic Pyrolysis of Methane Industrial & Engineering Chemistry Research. 42: 1000-1010. DOI: 10.1021/Ie020581W |
0.541 |
|
| 2003 |
Bhattacharjee B, Schwer DA, Barton PI, Green WH. Optimally-reduced kinetic models: reaction elimination in large-scale kinetic mechanisms Combustion and Flame. 135: 191-208. DOI: 10.1016/S0010-2180(03)00159-7 |
0.816 |
|
| 2003 |
Schwer DA, Lu P, Green WH. An adaptive chemistry approach to modeling complex kinetics in reacting flows Combustion and Flame. 133: 451-465. DOI: 10.1016/S0010-2180(03)00045-2 |
0.47 |
|
| 2003 |
Matheu DM, Green WH, Grenda JM. Capturing pressure‐dependence in automated mechanism generation: Reactions through cycloalkyl intermediates International Journal of Chemical Kinetics. 35: 95-119. DOI: 10.1002/Kin.10106 |
0.827 |
|
| 2002 |
Sumathi R, Carstensen H, Green WH. Reaction Rate Predictions Via Group Additivity. Part 3: Effect of Substituents with CH2 as the Mediator Journal of Physical Chemistry A. 106: 5474-5489. DOI: 10.1021/Jp013957C |
0.777 |
|
| 2002 |
Moeser GD, Roach KA, Green WH, Laibinis PE, Hatton TA. Water-Based Magnetic Fluids as Extractants for Synthetic Organic Compounds Industrial & Engineering Chemistry Research. 41: 4739-4749. DOI: 10.1021/Ie0202118 |
0.444 |
|
| 2002 |
Schwer DA, Tolsma JE, Green WH, Barton PI. On upgrading the numerics in combustion chemistry codes Combustion and Flame. 128: 270-291. DOI: 10.1016/S0010-2180(01)00352-2 |
0.595 |
|
| 2002 |
Song J, Stephanopoulos G, Green WH. Valid parameter range analyses for chemical reaction kinetic models Chemical Engineering Science. 57: 4475-4491. DOI: 10.1016/S0009-2509(02)00416-5 |
0.748 |
|
| 2002 |
Sumathi R, Green WH. A priori rate constants for kinetic modeling Theoretical Chemistry Accounts. 108: 187-213. DOI: 10.1007/S00214-002-0368-4 |
0.44 |
|
| 2001 |
Sumathi R, Carstensen HH, Green WH. Reaction Rate Prediction via Group Additivity, Part 2: H-Abstraction from Alkenes, Alkynes, Alcohols, Aldehydes, and Acids by H Atoms Journal of Physical Chemistry A. 105: 8969-8984. DOI: 10.1021/Jp011827Y |
0.81 |
|
| 2001 |
Sumathi R, Carstensen HH, Green WH. Reaction Rate Prediction via Group Additivity Part 1: H Abstraction from Alkanes by H and CH3 Journal of Physical Chemistry A. 105: 6910-6925. DOI: 10.1021/Jp010697Q |
0.522 |
|
| 2001 |
Richter H, Mazyar OA, Sumathi R, Green WH, Howard JB, Bozzelli JW. Detailed Kinetic Study of the Growth of Small Polycyclic Aromatic Hydrocarbons. 1. 1-Naphthyl + Ethyne † Journal of Physical Chemistry A. 105: 1561-1573. DOI: 10.1021/Jp002428Q |
0.467 |
|
| 2001 |
Green WH, Barton PI, Bhattacharjee B, Matheu DM, Schwer DA, Song aJ, Sumathi R, and H-C, Dean AM, Grenda JM. Computer Construction of Detailed Chemical Kinetic Models for Gas-Phase Reactors Industrial & Engineering Chemistry Research. 40: 5362-5370. DOI: 10.1021/Ie001088S |
0.825 |
|
| 2001 |
Matheu DM, Lada TA, Green WH, Dean AM, Grenda JM. Rate-based screening of pressure-dependent reaction networks Computer Physics Communications. 138: 237-249. DOI: 10.1016/S0010-4655(01)00237-5 |
0.809 |
|
| 2000 |
Dinaro JL, Howard JB, Green WH, Tester JW, Bozzelli JW. Elementary reaction mechanism for benzene oxidation in supercritical water Journal of Physical Chemistry A. 104: 10576-10586. DOI: 10.1021/Jp001390E |
0.67 |
|
| 2000 |
Matheu DM, Green WH. A priori falloff analysis for OH + NO2 International Journal of Chemical Kinetics. 32: 245-262. DOI: 10.1002/(Sici)1097-4601(2000)32:4<245::Aid-Kin7>3.0.Co;2-F |
0.776 |
|
| 1999 |
Susnow RG, Dean AM, Green WH. Hydrogen Abstraction Rates Via Density Functional Theory Chemical Physics Letters. 312: 262-268. DOI: 10.1016/S0009-2614(99)00912-4 |
0.462 |
|
| 1998 |
Green WH, Tozer DJ, Handy NC. Learnings from exchange-correlation potentials Chemical Physics Letters. 290: 465-472. DOI: 10.1016/S0009-2614(98)00542-9 |
0.66 |
|
| 1997 |
Susnow RG, Dean AM, Green WH, Peczak P, Broadbelt LJ. Rate-Based Construction of Kinetic Models for Complex Systems Journal of Physical Chemistry A. 101: 3731-3740. DOI: 10.1021/Jp9637690 |
0.639 |
|
| 1997 |
Tozer DJ, Handy NC, Green WH. Exchange-correlation functionals from ab initio electron densities Chemical Physics Letters. 273: 183-194. DOI: 10.1016/S0009-2614(97)00586-1 |
0.667 |
|
| 1994 |
Green WH. Predictive chemical kinetics: Density functional and hartree–fock calculations on free-radial reaction transition states International Journal of Quantum Chemistry. 52: 837-847. DOI: 10.1002/Qua.560520412 |
0.493 |
|
| 1993 |
Nadja P, Bramley MJ, Su MD, Green WH, Handy NC. A study of the ground electronic state of the isomers of CHNO Molecular Physics. 78: 319-343. DOI: 10.1080/00268979300100261 |
0.562 |
|
| 1992 |
Green WH, Moore aCB, Polik WF. Transition States and Rate Constants for Unimolecular Reactions Annual Review of Physical Chemistry. 43: 591-626. DOI: 10.1146/Annurev.Pc.43.100192.003111 |
0.425 |
|
| 1992 |
Green WH, Lester MI. A perturbation theory guide to open‐shell complexes: OH–Ar(X 2Π) Journal of Chemical Physics. 96: 2573-2584. DOI: 10.1063/1.462008 |
0.575 |
|
| 1991 |
Bramley MJ, Green WH, Handy NC. Vibration-rotation coordinates and kinetic energy operators for polyatomic molecules Molecular Physics. 73: 1183-1208. DOI: 10.1080/00268979100101871 |
0.558 |
|
| 1991 |
Amos RD, Handy NC, Green WH, Jayatilaka D, Willetts A, Palmieri P. Anharmonic vibrational properties of CH2F2 : A comparison of theory and experiment Journal of Chemical Physics. 95: 8323-8336. DOI: 10.1063/1.461259 |
0.543 |
|
| 1991 |
Green WH, Handy NC, Knowles PJ, Carter S. Theoretical assignment of the visible spectrum of singlet methylene The Journal of Chemical Physics. 94: 118-132. DOI: 10.1063/1.460385 |
0.68 |
|
| 1991 |
Green WH, Mahoney AJ, Zheng Q, Moore CB. Bond‐breaking without barriers. II. Vibrationally excited products Journal of Chemical Physics. 94: 1961-1969. DOI: 10.1063/1.459918 |
0.552 |
|
| 1990 |
Moore CB, Zheng QK, Choi YS, Green WH, Kim SK, Mahoney AJ, Miller WH, Pibel CD, Polik WF, Teal P. The high-resolution spectroscopy of dissociating molecules Philosophical Transactions - Royal Society. Mathematical, Physical and Engineering Sciences. 332: 297-307. DOI: 10.1098/Rsta.1990.0116 |
0.302 |
|
| 1990 |
Green WH, Jayatilaka D, Willetts A, Amos RD, Handy NC. The prediction of spectroscopic properties from quartic correlated force fields: HCCF, HFCO, SiH+3 Journal of Chemical Physics. 93: 4965-4981. DOI: 10.1063/1.458634 |
0.539 |
|
| 1990 |
Willetts A, Handy NC, Green WH, Jayatilaka D. Anharmonic corrections to vibrational transition intensities The Journal of Physical Chemistry. 94: 5608-5616. DOI: 10.1021/J100377A038 |
0.535 |
|
| 1990 |
Green WH, Willetts A, Jayatilaka D, Handy NC. Ab initio prediction of fundamental, overtone and combination band infrared intensities Chemical Physics Letters. 169: 127-137. DOI: 10.1016/0009-2614(90)85177-E |
0.561 |
|
| 1989 |
Green WH, Chen I, Bitto H, Guyer DR, Moore CB. New vibrational bands of CH2 (b̃1B1) Journal of Molecular Spectroscopy. 138: 614-629. DOI: 10.1016/0022-2852(89)90022-2 |
0.77 |
|
| 1988 |
Chen I‐, Green WH, Moore CB. Bond breaking without barriers: Photofragmentation of ketene at the singlet threshold Journal of Chemical Physics. 89: 314-328. DOI: 10.1063/1.455472 |
0.688 |
|
| 1988 |
Green WH, Lawrance WD, Moore CB. Erratum: Kinetic anharmonic coupling in the trihalomethanes: A mechanism for rapid intramolecular redistribution of CH stretch vibrational energy [J. Chem. Phys. 86, 6000 (1987)] Journal of Chemical Physics. 88: 3401-3401. DOI: 10.1063/1.454767 |
0.548 |
|
| 1987 |
Green WH, Lawrance WD, Moore CB. Kinetic anharmonic coupling in the trihalomethanes: A mechanism for rapid intramolecular redistribution of CH stretch vibrational energy Journal of Chemical Physics. 86: 6000-6011. DOI: 10.1063/1.452487 |
0.556 |
|
| 1987 |
Wong JS, Green WH, Cheng C, Moore CB. Coupling of CH stretching and bending vibrations in trihalomethanes Journal of Chemical Physics. 86: 5994-5999. DOI: 10.1063/1.452486 |
0.526 |
|
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