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The transfer of neutral molecules, ions and ionic species from water to ethylene glycol and to propylene carbonate; descriptors for pyridinium cations
Article on the transfer of neutral molecules, ions and ionic species from water to ethylene glycol and to propylene carbonate and descriptors for pyridinium cations.
Date:
June 29, 2010
Creator:
Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
System:
The UNT Digital Library
The hydrogen bond properties of water from 273 K to 573 K; equations for the prediction of gas-water partition coefficients
Article on the hydrogen bond properties of water from 273 K to 573 K and equations for the prediction of gas-water partition coefficients.
Date:
March 29, 2012
Creator:
Abraham, M. H. (Michael H.) & Acree, William E. (William Eugene)
System:
The UNT Digital Library
Surface core-level binding energy shifts for MgO(100)
This article presents theoretical and experimental results for the surface core-level binding energy, BE, shifts, SCLS, for MgO(100) and the anomalous O(1s) SCLS is interpreted in terms of the surface electronic structure.
Date:
July 29, 2014
Creator:
Nelin, Connie J.; Uhl, Felix; Staemmler, Volker; Bagus, Paul S.; Fujimori, Yuichi; Sterrer, Martin et al.
System:
The UNT Digital Library
Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution
This article discusses potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size.
Date:
January 29, 2013
Creator:
Goerigk, Lars; Karton, Amir; Martin, Jan M. L. & Radom, Leo
System:
The UNT Digital Library
Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery
This article uses molecular dynamics simulations and experimental point mutations to probe the role of S-loop residues in tertiary structure, substrate binding, and allosteric communication.
Date:
November 29, 2018
Creator:
Ingle, Brandall L.; Shrestha, Bibesh; De Jesus, Margarita C.; Conrad-Webb, Heather M.; Anderson, Mary E. & Cundari, Thomas R., 1964-
System:
The UNT Digital Library
Triplet electron transfer and spin polarization in a palladium porphyrin–fullerene conjugate
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Use of this item is restricted to the UNT Community
This article uses Transient electron paramagnetic resonance (TREPR) spectroscopy to investigate the pathway and dynamics of electron transfer in a palladium porphyrin–fullerene donor–acceptor conjugate.
Date:
October 29, 2018
Creator:
Poddutoori, Prashanth K.; Kandrashkin, Yuri E.; Obondi, Christopher O.; D'Souza, Francis & van der Est, Art
System:
The UNT Digital Library
Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure
Article describing a detailed chemical kinetic model for oxidation of acetylene at intermediate temperatures and high pressure that was developed and evaluated experimentally.
Date:
August 29, 2016
Creator:
Lopez, Jorge Gimenez; Rasmussen, Christian Lund; Hashemi, Hamid; Alzueta, María U.; Gao, Yide; Marshall, Paul et al.
System:
The UNT Digital Library