Výsledky vyhledávání - "Steven M. Maley"

Timing and Structures of σ-Bond Metathesis C–H Activation Reactions from Quasiclassical Direct Dynamics Simulations

Autor: Ryan Carlsen, Steven M. Maley, Daniel H. Ess

Publikováno v: Organometallics. 40:1454-1465

Metal-mediated σ-bond metathesis and σ-complex-assisted metathesis (σ-CAM) reactions represent a major class of alkane C–H activation reactions. Here, we present quasiclassical direct dynamics traj...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a5fe3c4470e5a331c0cf010caee5078b
https://doi.org/10.1021/acs.organomet.1c00102

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Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts

Autor: Steven M. Maley, Graham R. Lief, Richard M. Buck, Orson L. Sydora, Qing Yang, Steven M. Bischof, Daniel H. Ess

Publikováno v: Journal of computational chemistryREFERENCES.

Quantum-mechanical-based computational design of molecular catalysts requires accurate and fast electronic structure calculations to determine and predict properties of transition-metal complexes. For Zr-based molecular complexes related to polyethyl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b400a973c5658ef855a6e7e7ceaceeda
https://pubmed.ncbi.nlm.nih.gov/35662063

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Why Less Coordination Provides Higher Reactivity Chromium Phosphinoamidine Ethylene Trimerization Catalysts

Autor: Johnathan C. Stanley, Daniel H. Ess, Doo-Hyun Kwon, Steven M. Bischof, Orson L. Sydora, Steven M. Maley

Publikováno v: ACS Catalysis. 10:9674-9683

Cr phosphine catalysts are uniquely suited for industrial selective ethylene trimerization to 1-hexene. We recently introduced a Cr N-phosphinoamidine catalyst ((P,N)Cr) transition-state model for ...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a5399cd200f57ea24878f440178b1cdd
https://doi.org/10.1021/acscatal.0c02595

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Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization

Autor: Steven M. Bischof, Orson L. Sydora, Nick Rollins, Doo-Hyun Kwon, Steven M. Maley, Daniel H. Ess, Johnathan C. Stanley

Publikováno v: Chemical Science

The use of data science tools to provide the emergence of non-trivial chemical features for catalyst design is an important goal in catalysis science. Additionally, there is currently no general strategy for computational homogeneous, molecular catal

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a2ad7208c0bf3f1735f0585b53d1d563
https://doi.org/10.1039/d0sc03552a

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Computational insights into the electronic structure of TCNDQ and TCNP: the effect of Si substitution

Autor: Steven M. Maley, Robert C. Mawhinney

Publikováno v: Structural Chemistry. 30:1873-1885

Tetracyanodiphenoquinodimethane (TCNDQ) and tetracyanopyrenoquinodimethane (TCNP) are larger cyanocarbons related to tetracyanoethylene (TCNE) and tetracyanoquinodimethane (TCNQ). In contrast to TCNE and TCNQ, there are limited studies detailing the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::23a66370bd38268f9090aba66abb9ac7
https://doi.org/10.1007/s11224-018-1265-3

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Isothiirane: A Molecular Structure Dilemma Resolved

Autor: Steven M. Maley, Robert C. Mawhinney

Publikováno v: Journal of Computational Chemistry. 40:916-924

The electronic structure of molecules is routinely assessed using a number of methodologies including Bader's Quantum Theory of Atoms in Molecules (QTAIM) and Weinhold's Natural Bond Orbital/Natural Resonance Theory (NBO/NRT). Previously these method

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b3a77cb096d0ab92ee64ae6a364fe99a
https://doi.org/10.1002/jcc.25758

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Machine learning classification of disrotatory IRC and conrotatory non-IRC trajectory motion for cyclopropyl radical ring opening

Autor: Daniel H. Ess, Cal Hargis, Spencer Yu, Benjamin O. Grant, Matthew S. Teynor, Ryan Carlsen, R. Spencer Hamilton, Steven M. Maley, Jesse Melville

Publikováno v: Physical chemistry chemical physics : PCCP. 23(21)

Quasiclassical trajectory analysis is now a standard tool to analyze non-minimum energy pathway motion of organic reactions. However, due to the large amount of information associated with trajectories, quantitative analysis of the dynamic origin of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38c71b2c19f5f9642e3f5d8c03c3a870
https://pubmed.ncbi.nlm.nih.gov/34018524

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Machine Learning Classification of Disrotatory IRC and Conrotatory Non-IRC Trajectory Motion for Cyclopropyl Radical Ring Opening

Autor: Steven M. Maley, Cal Hargis, Reid Hamilton, Spencer Yu, Daniel H. Ess, Benjamin D. Grant, Matthew S. Teynor, Jesse Melville

Transition-state features from trajectories were used for supervised machine learning analysis of the cyclopropyl radical ring opening reaction. Quantitative and qualitative assessment of features controlling disrotatory IRC versus conrotatory non-IR

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3dd9abecc0e368f467959ab258431b11
https://doi.org/10.26434/chemrxiv.13750414.v1

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