Daniel H. Ess

Oct 22, 2024 | pubs.rsc.org | Daniel H. Ess

Mar 26, 2024 | scholarsarchive.byu.edu | Steven Butler |Daniel H. Ess |Brigham Young

Keywordshomogeneous hg-catalyzed methane, oxidation, natural gas, CH activationCollegePhysical and Mathematical SciencesDepartmentChemistry and BiochemistryAbstractThere is now access to vast amounts of inexpensive natural gas, due in part to shale gas discoveries. Abundant natural gas provides significant motivation to develop methods for methane partial oxidation. One major target for methane oxidation is methanol.

Mar 5, 2024 | scholarsarchive.byu.edu | Justin Snyder |Daniel H. Ess |Brigham Young

Keywordsminimum energy crossing point, organometallic reactions, software suiteDepartmentChemistry and BiochemistryAbstractComputational studies are critical to the field of organometallic chemistry since many highly reactive and unstable compounds cannot be isolated or observed experimentally. It is well-known that many organometallic reaction mechanisms involve spin intersystem crossing, e.g. singlet to triplet conversion.

Aug 21, 2023 | pubs.rsc.org | Daniel H. Ess

Reaction pathway selectivity is generally controlled by competitive transition states. Organometallic reactions are complicated by the possibility that electronic spin state changes rather than transition states can control the relative rates of pathways, which can be modeled as minimum energy crossing points (MECP