Search Results - "Makoś, Małgorzata Z."

Theoretical Insights into [NHC]Au(I) Catalyzed Hydroalkoxylation of Allenes: A Unified Reaction Valley Approach Study by Makoś, Małgorzata Z, Freindorf, Marek, Tao, Yunwen, Kraka, Elfi

“…Hydroxylation is an effective approach for the synthesis of carbon–oxygen bonds and allylic ethers. The [NHC]­Au­(I) catalyzed intermolecular hydroalkoxylation…”
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New insights into Fe–H 2 and Fe–H - bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study by Makoś, Małgorzata Z, Freindorf, Marek, Sethio, Daniel, Kraka, Elfi

“…In this work, we investigated the strength of the H- and H2 interaction with the Fe atom of a [NiFe] hydrogenase mimic, and how this interaction can be…”
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Metal-ring interactions in actinide sandwich compounds: A combined normalized elimination of the small component and local vibrational mode study by Makoś, Małgorzata Z., Zou, Wenli, Freindorf, Marek, Kraka, Elfi

“…The relativistic Hamiltonian Normalised Elimination of the Small Component with atomic unitary transformation (NESCau) was used for the first time to calculate…”
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Linear versus Bent Uranium(II) MetallocenesA Local Vibrational Mode Study by Peluzo, Bárbara M. T. C., Makoś, Małgorzata Z., Moura, Renaldo T., Freindorf, Marek, Kraka, Elfi

“…Uranium metallocenes have recently attracted attention driven by their use as catalysts in organometallic synthesis. In addition to bent U­(IV) and U­(III), an…”
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Synthesis, Isolation, and Study of Heterobimetallic Uranyl Crown Ether Complexes by Golwankar, Riddhi R., Ervin, Alexander C., Makoś, Małgorzata Z., Mikeska, Emily R., Glezakou, Vassiliki-Alexandra, Blakemore, James D.

“…Although crown ethers can selectively bind many metal cations, little is known regarding the solution properties of crown ether complexes of the uranyl…”
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Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential by Zhang, Shuhao, Makoś, Małgorzata Z., Jadrich, Ryan B., Kraka, Elfi, Barros, Kipton, Nebgen, Benjamin T., Tretiak, Sergei, Isayev, Olexandr, Lubbers, Nicholas, Messerly, Richard A., Smith, Justin S.

“…Atomistic simulation has a broad range of applications from drug design to materials discovery. Machine learning interatomic potentials (MLIPs) have become an…”
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New insights into Fe–H$$_{2}$$ and Fe–H$$^{-}$$ bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study by Makoś, Małgorzata Z., Freindorf, Marek, Sethio, Daniel, Kraka, Elfi

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New insights into Fe–H2 and Fe–H- bonding of a [NiFe] hydrogenase mimic: a local vibrational mode study by Makoś, Małgorzata Z., Freindorf, Marek, Sethio, Daniel, Kraka, Elfi

“…In this work, we investigated the strength of the H - and H 2 interaction with the Fe atom of a [NiFe] hydrogenase mimic, and how this interaction can be…”
Get full text