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Structure and Electronic Properties of InSb Nanowires Grown in Flexible Polycarbonate Membranes
The article explores the various factors that affect nucleation and nanowire growth. A dense array of vertically aligned indium antimonide (InSb) nanowires with high aspect ratio were grown in the pores of a track-etched polycarbonate membrane via a one-step electrochemical method.
Date:
September 5, 2019
Creator:
Singh, Abhay; Roccapriore, Kevin M.; Algarni, Zaina; Salloom, Riyadh; Golden, Teresa Diane, 1963- & Philipose, Usha
Object Type:
Article
System:
The UNT Digital Library
Surface Activation and Pretreatments for Biocompatible Metals and Alloys Used in Biomedical Applications
Article describes the main surface activation and pretreatment techniques for substrates such as titanium and its alloys, stainless steel, magnesium alloys, and CoCrMo alloys.
Date:
June 2, 2019
Creator:
Huynh, Vivian; Ngo, Ngan K. & Golden, Teresa Diane, 1963-
Object Type:
Article
System:
The UNT Digital Library
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
This article presents Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles electrostatics.
Date:
November 24, 2017
Creator:
Lagardère, Louis; Jolly, Luc-Henri; Lipparini, Filippo; Aviat, Félix; Stamm, Benjamin; Jing, Zhifeng F. et al.
Object Type:
Article
System:
The UNT Digital Library
Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study
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., 1964- & Wilson, Angela K.
Object Type:
Article
System:
The UNT Digital Library
Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
Article presents a general route to hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Molecular Dynamics for complex systems using a polarizable embedding.
Date:
June 11, 2019
Creator:
Loco, Daniele; Lagardère, Louis; Cisneros, Gerardo Andrés; Scalmani, Giovanni; Frisch, Michael; Lipparini, Filippo et al.
Object Type:
Article
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
Object Type:
Article
System:
The UNT Digital Library