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Items: 1 to 50 of 119

1.

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

Chu TC, Buras ZJ, Smith MC, Uwagwu AB, Green WH.

Phys Chem Chem Phys. 2019 Oct 28;21(40):22248-22258. doi: 10.1039/c9cp04554f. Epub 2019 Oct 4.

PMID:
31584059
2.

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

Khanniche S, Green WH.

J Phys Chem A. 2019 Sep 18. doi: 10.1021/acs.jpca.9b05806. [Epub ahead of print]

PMID:
31532679
3.

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

Coley CW, Thomas DA 3rd, 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, Hart AJ, Jamison TF, Jensen KF.

Science. 2019 Aug 9;365(6453). pii: eaax1566. doi: 10.1126/science.aax1566.

PMID:
31395756
4.

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

Grambow CA, Li YP, Green WH.

J Phys Chem A. 2019 Jul 11;123(27):5826-5835. doi: 10.1021/acs.jpca.9b04195. Epub 2019 Jun 27.

PMID:
31246465
5.

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

Coley CW, Green WH, Jensen KF.

J Chem Inf Model. 2019 Jun 24;59(6):2529-2537. doi: 10.1021/acs.jcim.9b00286. Epub 2019 Jun 13.

PMID:
31190540
6.

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

Class CA, Vasiliou AK, Kida Y, Timko MT, Green WH.

Phys Chem Chem Phys. 2019 May 22;21(20):10311-10324. doi: 10.1039/c9cp00234k.

PMID:
31070634
7.

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

Grinberg Dana A, Moore KB 3rd, Jasper AW, Green WH.

J Phys Chem A. 2019 Jun 6;123(22):4679-4692. doi: 10.1021/acs.jpca.9b02217. Epub 2019 May 22.

PMID:
31046265
8.

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

Lai L, Khanniche S, Green WH.

J Phys Chem A. 2019 Apr 18;123(15):3418-3428. doi: 10.1021/acs.jpca.9b01065. Epub 2019 Apr 9.

PMID:
30900900
9.

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

Shetty M, Zanchet D, Green WH, Román-Leshkov Y.

ChemSusChem. 2019 May 21;12(10):2171-2175. doi: 10.1002/cssc.201900664. Epub 2019 Apr 18.

PMID:
30848866
10.

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

Lai L, Green WH.

J Phys Chem A. 2019 Apr 11;123(14):3176-3184. doi: 10.1021/acs.jpca.9b00817. Epub 2019 Mar 15.

PMID:
30839205
11.

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

Goldman MJ, Ono S, Green WH.

J Phys Chem A. 2019 Mar 28;123(12):2320-2324. doi: 10.1021/acs.jpca.8b09024. Epub 2019 Mar 12.

PMID:
30821968
12.

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

Li YP, Han K, Grambow CA, Green WH.

J Phys Chem A. 2019 Mar 14;123(10):2142-2152. doi: 10.1021/acs.jpca.8b10789. Epub 2019 Feb 28.

PMID:
30758953
13.

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

Coley CW, Jin W, Rogers L, Jamison TF, Jaakkola TS, Green WH, Barzilay R, Jensen KF.

Chem Sci. 2018 Nov 26;10(2):370-377. doi: 10.1039/c8sc04228d. eCollection 2019 Jan 14.

14.

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

Chu TC, Buras ZJ, Oßwald P, Liu M, Goldman MJ, Green WH.

Phys Chem Chem Phys. 2019 Jan 2;21(2):813-832. doi: 10.1039/c8cp06097e.

PMID:
30556072
15.

Using Machine Learning To Predict Suitable Conditions for Organic Reactions.

Gao H, Struble TJ, Coley CW, Wang Y, Green WH, Jensen KF.

ACS Cent Sci. 2018 Nov 28;4(11):1465-1476. doi: 10.1021/acscentsci.8b00357. Epub 2018 Nov 16.

16.

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

Khanniche S, Lai L, Green WH.

J Phys Chem A. 2018 Dec 27;122(51):9778-9791. doi: 10.1021/acs.jpca.8b09749. Epub 2018 Dec 12.

PMID:
30485093
17.

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

Middaugh JE, Buras ZJ, Matrat M, Chu TC, Kim YS, Alecu IM, Vasiliou AK, Goldsmith CF, Green WH.

Rev Sci Instrum. 2018 Jul;89(7):074102. doi: 10.1063/1.5024399.

PMID:
30068092
18.

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

Buras ZJ, Chu TC, Jamal A, Yee NW, Middaugh JE, Green WH.

Phys Chem Chem Phys. 2018 May 16;20(19):13191-13214. doi: 10.1039/c8cp01159a.

PMID:
29722390
19.

Machine Learning in Computer-Aided Synthesis Planning.

Coley CW, Green WH, Jensen KF.

Acc Chem Res. 2018 May 15;51(5):1281-1289. doi: 10.1021/acs.accounts.8b00087. Epub 2018 May 1.

PMID:
29715002
20.

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

Zhang P, Yee NW, Filip SV, Hetrick CE, Yang B, Green WH.

Phys Chem Chem Phys. 2018 Apr 25;20(16):10637-10649. doi: 10.1039/c7cp07058f.

PMID:
29319077
21.

SCScore: Synthetic Complexity Learned from a Reaction Corpus.

Coley CW, Rogers L, Green WH, Jensen KF.

J Chem Inf Model. 2018 Feb 26;58(2):252-261. doi: 10.1021/acs.jcim.7b00622. Epub 2018 Jan 26.

PMID:
29309147
22.

Computer-Assisted Retrosynthesis Based on Molecular Similarity.

Coley CW, Rogers L, Green WH, Jensen KF.

ACS Cent Sci. 2017 Dec 27;3(12):1237-1245. doi: 10.1021/acscentsci.7b00355. Epub 2017 Nov 16.

23.

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

Grambow CA, Jamal A, Li YP, Green WH, Zádor J, Suleimanov YV.

J Am Chem Soc. 2018 Jan 24;140(3):1035-1048. doi: 10.1021/jacs.7b11009. Epub 2018 Jan 8.

PMID:
29271202
24.

Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction.

Coley CW, Barzilay R, Green WH, Jaakkola TS, Jensen KF.

J Chem Inf Model. 2017 Aug 28;57(8):1757-1772. doi: 10.1021/acs.jcim.6b00601. Epub 2017 Jul 25.

PMID:
28696688
25.

Prediction of Organic Reaction Outcomes Using Machine Learning.

Coley CW, Barzilay R, Jaakkola TS, Green WH, Jensen KF.

ACS Cent Sci. 2017 May 24;3(5):434-443. doi: 10.1021/acscentsci.7b00064. Epub 2017 Apr 18.

26.

Minimizing E-factor in the continuous-flow synthesis of diazepam and atropine.

Bédard AC, Longstreet AR, Britton J, Wang Y, Moriguchi H, Hicklin RW, Green WH, Jamison TF.

Bioorg Med Chem. 2017 Dec 1;25(23):6233-6241. doi: 10.1016/j.bmc.2017.02.002. Epub 2017 Feb 4.

PMID:
28284869
27.

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

Class CA, Liu M, Vandeputte AG, Green WH.

Phys Chem Chem Phys. 2016 Aug 3;18(31):21651-8. doi: 10.1039/c6cp02202b.

PMID:
27431650
28.

Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods.

Suleimanov YV, Green WH.

J Chem Theory Comput. 2015 Sep 8;11(9):4248-59. doi: 10.1021/acs.jctc.5b00407. Epub 2015 Aug 5.

PMID:
26575920
29.

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

Buras ZJ, Elsamra RM, Green WH.

J Phys Chem Lett. 2014 Jul 3;5(13):2224-8. doi: 10.1021/jz5008406. Epub 2014 Jun 13.

PMID:
26279538
30.

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

Pérez de Tudela R, Suleimanov YV, Richardson JO, Sáez Rábanos V, Green WH, Aoiz FJ.

J Phys Chem Lett. 2014 Dec 4;5(23):4219-24. doi: 10.1021/jz502216g. Epub 2014 Nov 24.

PMID:
26278957
31.

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

Prozument K, Suleimanov YV, Buesser B, Oldham JM, Green WH, Suits AG, Field RW.

J Phys Chem Lett. 2014 Nov 6;5(21):3641-8. doi: 10.1021/jz501758p. Epub 2014 Oct 13.

PMID:
26278732
32.

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

M Wright M, Seifkar N, Green WH, Román-Leshkov Y.

Environ Sci Technol. 2015 Jul 7;49(13):8183-92. doi: 10.1021/acs.est.5b00060. Epub 2015 Jun 10.

PMID:
26010031
33.

A kinetic and thermochemical database for organic sulfur and oxygen compounds.

Class CA, Aguilera-Iparraguirre J, Green WH.

Phys Chem Chem Phys. 2015 May 28;17(20):13625-39. doi: 10.1039/c4cp05631k.

PMID:
25941683
34.

Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene.

Buras ZJ, Dames EE, Merchant SS, Liu G, Elsamra RM, Green WH.

J Phys Chem A. 2015 Jul 16;119(28):7325-38. doi: 10.1021/jp512705r. Epub 2015 May 12.

PMID:
25919855
35.
36.

Economic and environmental benefits of higher-octane gasoline.

Speth RL, Chow EW, Malina R, Barrett SR, Heywood JB, Green WH.

Environ Sci Technol. 2014 Jun 17;48(12):6561-8. doi: 10.1021/es405557p. Epub 2014 May 28.

PMID:
24870412
37.

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

Gonzalez-Lavado E, Corchado JC, Suleimanov YV, Green WH, Espinosa-Garcia J.

J Phys Chem A. 2014 May 8;118(18):3243-52. doi: 10.1021/jp5028965. Epub 2014 Apr 29.

PMID:
24749673
38.

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

Kida Y, Class CA, Concepcion AJ, Timko MT, Green WH.

Phys Chem Chem Phys. 2014 May 28;16(20):9220-8. doi: 10.1039/c4cp00711e.

PMID:
24728624
39.

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

Buras ZJ, Elsamra RM, Jalan A, Middaugh JE, Green WH.

J Phys Chem A. 2014 Mar 20;118(11):1997-2006. doi: 10.1021/jp4118985. Epub 2014 Mar 6.

PMID:
24559303
40.

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

Li Y, Suleimanov YV, Green WH, Guo H.

J Phys Chem A. 2014 Mar 20;118(11):1989-96. doi: 10.1021/jp501043z. Epub 2014 Mar 7.

PMID:
24558961
41.

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

Jalan A, Allen JW, Green WH.

Phys Chem Chem Phys. 2013 Oct 21;15(39):16841-52. doi: 10.1039/c3cp52598h. Epub 2013 Aug 20.

PMID:
23958859
42.

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

Jalan A, Alecu IM, Meana-Pañeda R, Aguilera-Iparraguirre J, Yang KR, Merchant SS, Truhlar DG, Green WH.

J Am Chem Soc. 2013 Jul 31;135(30):11100-14. doi: 10.1021/ja4034439. Epub 2013 Jul 17.

PMID:
23862563
43.

Dehydration of isobutanol and the elimination of water from fuel alcohols.

Rosado-Reyes CM, Tsang W, Alecu IM, Merchant SS, Green WH.

J Phys Chem A. 2013 Aug 8;117(31):6724-36. doi: 10.1021/jp4045513. Epub 2013 Jul 24.

PMID:
23805873
44.

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

Allen JW, Green WH, Li Y, Guo H, Suleimanov YV.

J Chem Phys. 2013 Jun 14;138(22):221103. doi: 10.1063/1.4811329.

PMID:
23781774
45.

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

Li Y, Suleimanov YV, Li J, Green WH, Guo H.

J Chem Phys. 2013 Mar 7;138(9):094307. doi: 10.1063/1.4793394.

PMID:
23485294
46.

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

Jalan A, West RH, Green WH.

J Phys Chem B. 2013 Mar 14;117(10):2955-70. doi: 10.1021/jp310824h. Epub 2013 Mar 5.

PMID:
23301874
47.
48.

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

Li Y, Suleimanov YV, Yang M, Green WH, Guo H.

J Phys Chem Lett. 2013 Jan 3;4(1):48-52. doi: 10.1021/jz3019513. Epub 2012 Dec 14.

PMID:
26291210
49.

Heat-induced squamous cell carcinoma of the lower extremities in a wildlands firefighter.

Wolfe CM, Green WH, Cognetta AB Jr, Hatfield HK.

J Am Acad Dermatol. 2012 Dec;67(6):e272-3. doi: 10.1016/j.jaad.2012.05.020. No abstract available.

PMID:
23158634
50.

Urticaria after methyl aminolevulinate photodynamic therapy in a patient with nevoid basal cell carcinoma syndrome.

Wolfe CM, Green WH, Hatfield HK, Cognetta AB Jr.

J Drugs Dermatol. 2012 Nov;11(11):1364-5.

PMID:
23135091

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