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Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts.
J Comput Chem. 2023 Feb 5;44(4):506-515. doi: 10.1002/jcc.26890. Epub 2022 Jun 5.
J Comput Chem. 2023.
PMID: 35662063
Machine Learning Analysis of Direct Dynamics Trajectory Outcomes for Thermal Deazetization of 2,3-Diazabicyclo[2.2.1]hept-2-ene.
Rollins N, Pugh SL, Maley SM, Grant BO, Hamilton RS, Teynor MS, Carlsen R, Jenkins JR, Ess DH.
Rollins N, et al. Among authors: maley sm.
J Phys Chem A. 2020 Jun 11;124(23):4813-4826. doi: 10.1021/acs.jpca.9b10410. Epub 2020 Jun 2.
J Phys Chem A. 2020.
PMID: 32412755
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Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization.
Maley SM, Kwon DH, Rollins N, Stanley JC, Sydora OL, Bischof SM, Ess DH.
Maley SM, et al.
Chem Sci. 2020 Aug 21;11(35):9665-9674. doi: 10.1039/d0sc03552a.
Chem Sci. 2020.
PMID: 34094231
Free PMC article.
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Machine learning classification of disrotatory IRC and conrotatory non-IRC trajectory motion for cyclopropyl radical ring opening.
Maley SM, Melville J, Yu S, Teynor MS, Carlsen R, Hargis C, Hamilton RS, Grant BO, Ess DH.
Maley SM, et al.
Phys Chem Chem Phys. 2021 Jun 2;23(21):12309-12320. doi: 10.1039/d1cp00612f.
Phys Chem Chem Phys. 2021.
PMID: 34018524
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Isothiirane: A Molecular Structure Dilemma Resolved.
Maley SM, Mawhinney RC.
Maley SM, et al.
J Comput Chem. 2019 Mar 30;40(8):916-924. doi: 10.1002/jcc.25758. Epub 2018 Dec 23.
J Comput Chem. 2019.
PMID: 30582185
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