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IUPAC-NIST Solubility Data Series. 98. Solubility of Polycyclic Aromatic Hydrocarbons in Pure and Organic Solvent Mixtures-Revised and Updated. Part 3. Neat Organic Solvents (open access)

IUPAC-NIST Solubility Data Series. 98. Solubility of Polycyclic Aromatic Hydrocarbons in Pure and Organic Solvent Mixtures-Revised and Updated. Part 3. Neat Organic Solvents

Article on the solubility of polycyclic aromatic hydrocarbons in pure and organic solvent mixtures. This work updates volumes 54, 58, and 59 in the IUPAC Solubility Data Series and presents solubility data for polycyclic aromatic hydrocarbon solutes dissolved in neat organic solvents.
Date: March 4, 2013
Creator: Acree, William E. (William Eugene)
System: The UNT Digital Library
Halogen Bonds: Benchmarks and Theoretical Analysis (open access)

Halogen Bonds: Benchmarks and Theoretical Analysis

This article describes an extensive survey of wave function and DFT methods to test their accuracy on geometries and dissociation energies of halogen bonds.
Date: March 1, 2013
Creator: Kozuch, Sebastian & Martin, Jan M. L.
System: The UNT Digital Library
What Can We Learn about Dispersion from the Conformer Surface of n-Pentane? (open access)

What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?

This article maps the torsional surface of n-pentane to 10-degree resolution at the CCSD(T)-F12 level near the basis set limit.
Date: February 8, 2013
Creator: Martin, Jan M. L.
System: The UNT Digital Library
What Can We Learn about Dispersion from the Conformer Surface of n-Pentane? (open access)

What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?

Article describes study in which researchers mapped the torsional surface of n-pentane to 10-degree resolution at the CCSD(T)-F12 level near the basis set limit.
Date: March 28, 2013
Creator: Martin, Jan M. L.
System: The UNT Digital Library
Bioinspired Hydrogenase Models: The Mixed-Valence Triiron Complex [Fe₃(CO)₇(μ-edt)₂] and Phosphine Derivatives [Fe₃(CO)₇−ₓ(PPh₃)ₓ(μ-edt)₂] (x = 1, 2) and [Fe₃(CO)₅(κ²‑diphosphine)(μ- edt)₂] as Proton Reduction Catalysts (open access)

Bioinspired Hydrogenase Models: The Mixed-Valence Triiron Complex [Fe₃(CO)₇(μ-edt)₂] and Phosphine Derivatives [Fe₃(CO)₇−ₓ(PPh₃)ₓ(μ-edt)₂] (x = 1, 2) and [Fe₃(CO)₅(κ²‑diphosphine)(μ- edt)₂] as Proton Reduction Catalysts

This article describes the preparation and structural characterization of the mixed-valence triiron complexes.
Date: July 15, 2013
Creator: Rahaman, Ahibur; Ghosh, Shishir; Unwin, David G.; Basak-Modi, Sucharita; Holt, Katherine B.; Kabir, Shariff E. et al.
System: The UNT Digital Library