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Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction

Description: This article reveals the unique and general degradation mechanism of metallic nanocatalysts during electrochemical CO₂ reduction, exemplified by different sized copper nanocubes.
Date: August 6, 2018
Creator: Huang, Jianfeng; Hörmann, Nicolas; Oveisi, Emad; Loiudice, Anna; De Gregorio, Gian Luca; Andreussi, Oliviero et al.
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Partner: UNT College of Science
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Reformulation of DFT + U as a Pseudohybrid Hubbard Density Funcitonal for Accelerated Materials Discovery

Description: This article introduces ACBN0, a pseudohybrid Hubbard density functional that yields an improved prediction of the band structure of insulators such as transition-metal oxides, with only a negligible increase in computational cost.
Date: January 28, 2015
Creator: Agapito, Luis A.; Curtarolo, Stefano & Buongiorno Nardelli, Marco
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Partner: UNT College of Arts and Sciences
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Rational design of efficient transition metal core– shell electrocatalysts for oxygen reduction and evolution reactions

Description: This article systematically calculates polyicosahedral (plh) Ag₃₂X₆ (X = 3d transition metals) core-shell structures by the density functional theory (DFT) method to predict their electrocatalytic activities for oxygen reduction and evolution reactions.
Date: November 28, 2018
Creator: Zhao, Zhenghang; D'Souza, Jason; Chen, Fuyi & Xia, Zhenhai
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Partner: UNT College of Engineering
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Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes

Description: This article uses the recently developed correlation consistent Composite Approach for transition metals to compute the thermochemical properties for a collection of 225 inorganic molecules containing first row (3d) transition metals.
Date: November 22, 2011
Creator: Jiang, Wanyi; DeYonker, Nathan J. & Wilson, Angela K.
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Partner: UNT College of Arts and Sciences
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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: February 4, 2013
Creator: Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir & Martin, Jan M. L.
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Partner: UNT College of Arts and Sciences
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Unusual Electronic Features and Reactivity of the Dipyridylazaallyl Ligand: Characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N] and [(TMS)2NFe]2(smif)2

Description: Article discussing unusual electronic features and reactivity of the dipyridylazaallyl ligand and characterizations of (smif)2M [M = Fe, Co, Co+, Ni; smif = {(2-py)CH}2N and [(TMS)2NFe] 2(smif)2.
Date: February 19, 2009
Creator: Frazier, Brenda A.; Wolczanski, Peter T.; Lobkovsky, Emil B. & Cundari, Thomas R., 1964-
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Partner: UNT College of Arts and Sciences
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Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity

Description: Article discussing a computational study on the impact of metal identity and carbon-oxygen bond formation via organometallic Baeyer-Villiger transformations.
Date: December 20, 2011
Creator: Figg, Travis M.; Webb, Joanna R.; Cundari, Thomas R., 1964- & Gunnoe, T. Brent
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Partner: UNT College of Arts and Sciences
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Exceptional Friction Mitigation via Subsurface Plastic Shear in Defective Nanocrystalline Ceramics

Description: This article reports that atomic layer deposition {0002}-textured ZnO films, with nanocolumnar grains and defective sub-stoichiometric structure, exhibit nanocrystalline plasticity and exceptionally low sliding friction and wear.
Date: June 13, 2014
Creator: Mohseni, Hamidreza; Mensah, B. A.; Gupta, N.; Srinivasan, S. G. & Scharf, Thomas W.
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Partner: UNT College of Education
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Thermochemical and Theoretical Studies of Dimethylpyridine-2,6-dicarboxylate and Pyridine-2,3-, Pyridine-2,5-, and Pyridine-2,6-dicarboxylic Acids

Description: Article discussing thermochemical and theoretical studies of dimethylpyridine-2,6-dicarboxylate and pyridine-2,3-, pyridine-2,5- and pyridine-2,6-dicarboxylic acids.
Date: May 6, 2005
Creator: Matos, M. Agostinha R.; Morais, Victor M. F.; Silva, Maria D. M. C. Ribeiro da; Marques, Marta C. F.; Sousa, Emanuel A.; Castiñeiras, Jorge P. et al.
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Partner: UNT College of Arts and Sciences
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Thermodynamic Properties of Quinoxaline-1,4-Dioxide Derivatives: A Combined Experimental and Computational Study

Description: Article on thermodynamic properties of quinoxaline-1,4-dioxide derivatives and a combined experimental and computational study.
Date: March 16, 2004
Creator: Silva, Maria D. M. C. Ribeiro da; Gomes, José R. B.; Gonçalves, Jorge M.; Sousa, Emanuel A.; Pandey, Siddharth & Acree, William E. (William Eugene)
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Partner: UNT College of Arts and Sciences
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First-principles study of diffusion and interactions of hydrogen with silicon, phosphorus, and sulfur impurities in nickel

Description: Article systematically studying the effect of Si, P, and S impurities on the diffusion and binding of an H atom in a face-centered-cubic (FCC) Ni lattice using density functional theory (DFT),
Date: March 26, 2019
Creator: Paranjape, Priyanvada; Gopal, Priya & Srinivasan, S. G.
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Partner: University of North Texas
open access

Experimental and Computational Preference for Phosphine Regioselectivity and Stereoselective Tripodal Rotation in Hos₃(Co)₈(PPh₃)₂(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS)

Description: This article investigates the site preference for ligand substitution in the benzothiazolate-bridged cluster HOs₃(CO)₁₀(μ-1,2-N,Cη-¹,ᴋ¹-C₇H₄NS) using PPh₃.
Date: September 12, 2018
Creator: Begum, Shahin A.; Chowdhury, Md. Arshad H.; Ghosh, Shishir; Tocher, Derek A.; Richmond, Michael G.; Yang, Li et al.
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Partner: UNT College of Science
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