Výsledky vyhledávání - "Ashley S, McNeill"

The H•/H– Redox Couple and Absolute Hydration Energy of H–

Autor: David M. Stanbury, David A. Dixon, Chang-Guo Zhan, Aaron M. Appel, Ashley S. McNeill

Publikováno v: The Journal of Physical Chemistry A. 124:6084-6095

A supermolecule-continuum approach with water clusters up to n = 16 H2O molecules has been used to predict the absolute hydration free energies at 298 K (ΔGhyd) of both hydrogen (H•) and hydride (H-) to be 4.6 ± 1 and -78 ± 3 kcal/mol, respectiv

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6ae43a036109709959db8bdf466fbb4e
https://doi.org/10.1021/acs.jpca.0c03833

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Synergistic Coupling of CO

Autor: John S, Loring, Odeta, Qafoku, Christopher J, Thompson, Ashley S, McNeill, Monica, Vasiliu, David A, Dixon, Quin R S, Miller, B Peter, McGrail, Kevin M, Rosso, Eugene S, Ilton, Herbert T, Schaef

Publikováno v: Environmental sciencetechnology.

We used IR and XRD, with supporting theoretical calculations, to investigate the swelling behavior of Na

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::7e4fe992698e346398cd1015f13ce0fa
https://pubmed.ncbi.nlm.nih.gov/34342971

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Surface-Catalyzed Oxygen Exchange during Mineral Carbonation in Nanoscale Water Films

Autor: John S. Loring, Eugene S. Ilton, Eric D. Walter, Christopher J. Thompson, Joshua D. Moon, Quin R. S. Miller, K. Sahan Thanthiriwatte, David W. Hoyt, David A. Dixon, Odeta Qafoku, Ashley S. McNeill, Sarah D. Burton, Kevin M. Rosso, Herbert T. Schaef

Publikováno v: The Journal of Physical Chemistry C. 123:12871-12885

Properties of nanoconfined adsorbed H2O on mineral surfaces are distinct from those of bulk H2O, and this can lead to significant differences in reactivity. Here, we investigate how O-exchange between H2O and CO2 depends on the thickness of H2O films

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a08a3ccf13a471c45c493cd112610db4
https://doi.org/10.1021/acs.jpcc.9b02215

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Energetics of CO2– in Aqueous Solution

Autor: David A. Dixon, Ashley S. McNeill

Publikováno v: The Journal of Physical Chemistry A. 123:1243-1259

Gas-phase and aqueous solution properties of neutral and anionic clusters of CO2 with 3, 4, and 8 explicit H2O molecules are calculated at the coupled cluster (CCSD(T)) level plus a self-consistent reaction field. Anionic clusters with the radical el

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d1cec834726158b2c6217ad949c4cc43
https://doi.org/10.1021/acs.jpca.8b11220

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Experimental and Computational Study of the Gas-Phase Acidities of Acidic Di- and Tripeptides

Autor: Can Cui, Will C. Jackson, David A. Dixon, Carolyn J. Cassady, Ashley S. McNeill, Michael A. Raddatz, Michele L. Stover

Publikováno v: The Journal of Physical Chemistry B. 123:606-613

Gas-phase acidities (GA or ΔGacid) of acidic di- and tripeptides are determined for the first time. The peptides studied are composed of inert alanine (A) residues and one X residue of either aspartic acid (D) or glutamic acid (E): AX, XA, AAX, AXA,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c646a040a5633cb9196e4fb7d51f8b7
https://doi.org/10.1021/acs.jpcb.8b10924

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Crystallographic evidence of Watson-Crick connectivity in the base pair of anionic adenine with thymine

Autor: Manish Kumar, Mishra, Steven P, Kelley, Volodymyr, Smetana, David A, Dixon, Ashley S, McNeill, Anja-Verena, Mudring, Robin D, Rogers

Publikováno v: Proceedings of the National Academy of Sciences of the United States of America

Significance All genetic information on Earth is encrypted in DNA and RNA with the nucleobases and their pairs being the main information units. There are strict established rules how nucleobases can interact between each other in the DNA. These rule

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::9c37924e8fbe56e7127df286e847d620
https://pubmed.ncbi.nlm.nih.gov/32680959

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