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Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study

Description: This article uses plane-wave density functional theory calculations to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction.
Date: March 24, 2017
Creator: Alsunaidi, Zainab H. A.; Cundari, Thomas R. & Wilson, Angela K.
Partner: UNT College of Arts and Sciences

The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

Description: This article describes reference quality conformational energies for the 52 unique conformers of melatonin by means of explicitly correlated ab initio methods as well as the ccCA composite method.
Date: December 21, 2012
Creator: Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M.L.
Partner: UNT College of Arts and Sciences

Metallic Nanodroplet Induced Coulomb Catalysis for Off-Resonant Plasmonic Enhancement of Photoemission in Semiconductors

Description: This article reports a new mechanism based on electrostatic interactions of carriers and their image charges in metals to generate more photons from optical sources at frequencies that are off-resonant to the localized plasmon frequency.
Date: April 8, 2016
Creator: Neogi, Arup; Grycznski, Karol G.; Llopis, A.; Lin, Jie; Main, Kyle; Shimada, Ryoko et al.
Partner: UNT College of Arts and Sciences

Collision-induced interaction cross sections of 1-7 MeV B₂ ions incident on an N₂ gas target

Description: This article describes the measurement of collision-induced interaction cross sections for 1-7 MeV diatomic boron molecular ions incident on a nitrogen gas target by using a differentially pumped gas cell.
Date: May 5, 1995
Creator: Kim, Y. D.; Jin, J. Y.; Matteson, Samuel E.; Weathers, Duncan L.; Anthony, J. M.; Marshall, Paul et al.
Partner: UNT College of Arts and Sciences

Quantum Irreversibility and Chaos

Description: This article establishes a relation between quantum irreversibility and the chaotic semi-classical solutions for a spin-boson Hamiltonian system.
Date: February 1, 1997
Creator: West, Bruce J.; Grigolini, Paolo; Bonci, Luca & Roncaglia, Roberto
Partner: UNT College of Arts and Sciences