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Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes
This article presents a detailed study on constructing potential energy surfaces using a machine learning method, namely, Gaussian process regression.
Date:
February 6, 2017
Creator:
Kolb, Brian; Marshall, Paul; Zhao, Bin; Jiang, Bin & Guo, Hua
System:
The UNT Digital Library
Redox Non-Innoence Permits Catalytic Nitrene Carbonylation by (dadi)Ti=NAd (Ad = Adamantyl)
This article describes (dadi)Ti(X/L) species that manifest redox non-innocence (RNI), including a rare instance in which carbon monoxide does not affect redox activity at the metal, and does not bind, thus permitting its use as a substrate in catalysis.
Date:
March 3, 2017
Creator:
Heins, Spencer P.; Wolczanski, Peter T.; Cundari, Thomas R., 1964- & MacMillan, Samantha N.
System:
The UNT Digital Library
Adsorption and molecular siting of CO₂, water, and other gases in the superhydrophobic, flexible pores of FMOF-1 from experiment and simulation
This article discusses the use of neutron diffraction and molecular simulations to investigate the framework expansion behaviour and the accessibility of the small pockets to N₂, O₂, and CO₂.
Date:
March 9, 2017
Creator:
Moghadam, Peyman Z.; Ivy, Joshua F.; Arvapally, Ravi K.; dos Santos, Antonio M.; Pearson, John C.; Zhang, Li et al.
System:
The UNT Digital Library
Pharmaceuticals Solubility is Still Nowadays Widely Studied Everywhere
This editorial discusses the importance of equilibrium solubility in pharmaceutical areas.
Date:
March 2017
Creator:
Martínez, Fleming
System:
The UNT Digital Library
Phase Transition Enthalpy Measurements of Organic and Organometallic Compounds and Ionic Liquids. Sublimation, Vaporization and Fusion Enthalpies From 1880 to 2015. Part 2. C11-C192.
This article updates the second part of a compendium of phase change enthalpies published in 2010 to include the period 1880-2015.
Date:
March 8, 2017
Creator:
Acree, William E. (William Eugene) & Chickos, James S.
System:
The UNT Digital Library