Zobrazeno 1 - 10
of 176
pro vyhledávání: '"L Windus"'
Autor:
Shu-An Hsieh, Tamalika Ash, Theresa L. Windus, Dapeng Jing, Tanya Prozorov, Jared L. Anderson
Publikováno v:
ACS Omega, Vol 9, Iss 38, Pp 40134-40144 (2024)
Externí odkaz:
https://doaj.org/article/6e23ec6fe76f430280eabe27ccd83dcc
Publikováno v:
ACS Omega, Vol 5, Iss 16, Pp 9311-9315 (2020)
Externí odkaz:
https://doaj.org/article/02068676ce6044e3954d54ccac68158b
Publikováno v:
Solvent Extraction and Ion Exchange. 41:241-251
Stability constants provide insight into ion complexation in water. While computational studies have been shown to model the energy of the complexation successfully using a thermodynamic cycle approach, it does not extend to calculating the stability
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f4df3d8cecdcdf5f703f8495a2cd9520
https://doi.org/10.1080/07366299.2022.2160646
https://doi.org/10.1080/07366299.2022.2160646
Autor:
Ryan M. Richard, Kristopher Keipert, Jonathan Waldrop, Murat Keçeli, David Williams-Young, Raymond Bair, Jeffery Boschen, Zachery Crandall, Kevin Gasperich, Quazi Ishtiaque Mahmud, Ajay Panyala, Edward Valeev, Hubertus van Dam, Wibe A. de Jong, Theresa L. Windus
Publikováno v:
The Journal of Chemical Physics. 158
For many computational chemistry packages, being able to efficiently and effectively scale across an exascale cluster is a heroic feat. Collective experience from the Department of Energy’s Exascale Computing Project suggests that achieving exascal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9a0a8d1ceda53af8be9125511ec180ba
https://doi.org/10.1063/5.0147903
https://doi.org/10.1063/5.0147903
Autor:
Yang-Yun Chu, Annabelle Lolinco, Naresh Eedugurala, Arkady Ellern, Theresa L. Windus, Aaron D. Sadow
Publikováno v:
Organometallics. 41:141-154
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5c89bc06750c2a610dbbef477a1b9f5d
https://doi.org/10.1021/acs.organomet.1c00612
https://doi.org/10.1021/acs.organomet.1c00612
Publikováno v:
Reaction Chemistry & Engineering. 7:416-428
Automation of chemical reactions through tools such as Rxn Rover in research and development is an enabling technology to reduce cost and waste management in technology transformations towards renewable feedstocks and energy in the chemical industry.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::431c0f26b1b3c7835265379277aa989f
https://doi.org/10.1039/d1re00265a
https://doi.org/10.1039/d1re00265a
Publikováno v:
The Journal of Physical Chemistry A. 125:6384-6393
Projector-based embedding is a relatively recent addition to the collection of methods that seek to utilize chemical locality to provide improved computational efficiency. This work considers the interactions between the different proposed procedures
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::77e434cff5ce6320497f5c30155d76d8
https://doi.org/10.1021/acs.jpca.1c03821
https://doi.org/10.1021/acs.jpca.1c03821
Publikováno v:
ChemPhysChem. 22:349-358
Chemisorbed species can enhance the fluxional dynamics of nanostructured metal surfaces which has implications for applications such as catalysis. Scanning tunneling microscopy studies at room temperature reveal that the presence of adsorbed sulfur (
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::354f88f3e9e150e7ea19fc037553dd1a
https://doi.org/10.1002/cphc.202000884
https://doi.org/10.1002/cphc.202000884
Autor:
Mark S. Gordon, Theresa L. Windus
Publikováno v:
Chemical Reviews. 120:9015-9020
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bab56d2dd0970bdcd1882cacf955c70b
https://doi.org/10.1021/acs.chemrev.0c00700
https://doi.org/10.1021/acs.chemrev.0c00700
Publikováno v:
ACS Omega
ACS Omega, Vol 5, Iss 16, Pp 9311-9315 (2020)
ACS Omega, Vol 5, Iss 16, Pp 9311-9315 (2020)
A variety of nucleophiles react efficiently with in situ generated nitroquinones. The reaction with substituted resorcinols led to the direct synthesis of the phenanthroviridinone and lagumycin skeleton via a highly regioselective Diels-Alder reactio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a15e9d0bea59a8e34c6f4c3b0d2b671b
https://doi.org/10.1021/acsomega.0c00201
https://doi.org/10.1021/acsomega.0c00201