Allison TC - Search Results

1

Graph convolutional neural network applied to the prediction of normal boiling point.

Qu C, Kearsley AJ, Schneider BI, Keyrouz W, Allison TC. Qu C, et al. Among authors: allison tc. J Mol Graph Model. 2022 May;112:108149. doi: 10.1016/j.jmgm.2022.108149. Epub 2022 Feb 4. J Mol Graph Model. 2022. PMID: 35149486

2

Assessing Arsenic Species in Foods Using Regularized Linear Regression of the Arsenic K-edge X-ray Absorption Near Edge Structure.

Jahrman EP, Yu LL, Krekelberg WP, Sheen DA, Allison TC, Molloy JL. Jahrman EP, et al. Among authors: allison tc. J Anal At Spectrom. 2022;37(6):10.1039/d1ja00445j. doi: 10.1039/d1ja00445j. J Anal At Spectrom. 2022. PMID: 37077376 Free PMC article.

3

Predicting Kováts Retention Indices Using Graph Neural Networks.

Qu C, Schneider BI, Kearsley AJ, Keyrouz W, Allison TC. Qu C, et al. Among authors: allison tc. J Chromatogr A. 2021 Jun 7;1646:462100. doi: 10.1016/j.chroma.2021.462100. Epub 2021 Mar 25. J Chromatogr A. 2021. PMID: 33892256

4

Site-Dependent Spin Delocalization and Evidence of Ferrimagnetism in Atomically Precise Au₂₅(SR)₁₈⁰ Clusters as Seen by Solution ¹³C NMR Spectroscopy.

Zheng R, Bevacqua GM, Young NR, Allison TC, Tong YJ. Zheng R, et al. Among authors: allison tc. J Phys Chem A. 2020 Sep 17;124(37):7464-7469. doi: 10.1021/acs.jpca.0c02915. Epub 2020 Sep 2. J Phys Chem A. 2020. PMID: 32819099

5

Molecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. 6. Computational Kinetics of Reactions between Hydrogen Atom and Oxygen Molecule H + O₂ ⇌ HO + O and H + O₂ ⇌ HO₂.

Wang CH, Masunov AE, Allison TC, Chang S, Lim C, Jin Y, Vasu SS. Wang CH, et al. Among authors: allison tc. J Phys Chem A. 2019 Dec 19;123(50):10772-10781. doi: 10.1021/acs.jpca.9b08789. Epub 2019 Dec 10. J Phys Chem A. 2019. PMID: 31820644

6

Molecular Dynamics of Combustion Reactions in Supercritical Carbon Dioxide. Part 5: Computational Study of Ethane Dissociation and Recombination Reactions C₂H₆ ⇌ CH₃ + CH₃.

Wang CH, Panteleev SV, Masunov AE, Allison TC, Chang S, Lim C, Jin Y, Vasu SS. Wang CH, et al. Among authors: allison tc. J Phys Chem A. 2019 Jun 6;123(22):4776-4784. doi: 10.1021/acs.jpca.9b02302. Epub 2019 May 22. J Phys Chem A. 2019. PMID: 31034229

7

Effect of surface-bound sulfide on oxygen reduction reaction on Pt: Breaking the scaling relationship and mechanistic insights.

Wang YY, Chen DJ, Allison TC, Tong YJ. Wang YY, et al. Among authors: allison tc. J Chem Phys. 2019 Jan 28;150(4):041728. doi: 10.1063/1.5053815. J Chem Phys. 2019. PMID: 30709293

8

Semiempirical configuration interaction calculations for ru-centered dyes.

Fredin LA, Allison TC. Fredin LA, et al. Among authors: allison tc. J Comput Chem. 2018 Jul 15;39(19):1259-1266. doi: 10.1002/jcc.25190. Epub 2018 Feb 15. J Comput Chem. 2018. PMID: 29450901 Free PMC article.

9

Predicting Structures of Ru-Centered Dyes: A Computational Screening Tool.

Fredin LA, Allison TC. Fredin LA, et al. Among authors: allison tc. J Phys Chem A. 2016 Apr 7;120(13):2135-43. doi: 10.1021/acs.jpca.6b00921. Epub 2016 Mar 24. J Phys Chem A. 2016. PMID: 26982657 Free PMC article.

10

One-dimensional ionic self-assembly in a fluorous solution: the structure of tetra-n-butylammonium tetrakis[3,5-bis(perfluorohexyl)phenyl]borate in perfluoromethylcyclohexane by small-angle neutron scattering (SANS).

Rubinson KA, Bühlmann P, Allison TC. Rubinson KA, et al. Among authors: allison tc. Phys Chem Chem Phys. 2016 Apr 14;18(14):9470-5. doi: 10.1039/c6cp00393a. Epub 2016 Mar 16. Phys Chem Chem Phys. 2016. PMID: 26980055

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