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The 2019 materials by design roadmap
This roadmap article presents an overview of the current state of computational materials prediction, synthesis and characterization approaches, materials design needs for various technologies, and future challenges and opportunities that must be addressed.
Date:
October 24, 2018
Creator:
Alberi, Kirstin; Buongiorno Nardelli, Marco; Zakutayev, Andriy; Mitas, Lubos; Curtarolo, Stefano; Jain, Anubhav et al.
System:
The UNT Digital Library
Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water
Article presents a rigorous and systematic study of the band alignment of semiconductors in aqueous solutions by contrasting a range of hybrid explicit/implicit models against explicit atomistic simulations based on density-functional theory.
Date:
October 11, 2019
Creator:
Hörmann, Nicolas; Guo, Zhendong; Ambrosio, Francesco; Andreussi, Oliviero; Pasquarello, Alfredo & Marzari, Nicola
System:
The UNT Digital Library
Absorption and emission modulation in a MoS2–GaN (0001) heterostructure by interface phonon–exciton coupling
Article reporting the change in the transient absorption characteristics of monolayer MoS2 and the modified PL emission characteristics in a monolayer MoS2–GaN (0001) heterostructure due to the coupling of carriers with the phonon modes and the energy exchange at the interface. The results demonstrate the relevance of interface coupling between the semiconductors for the development of optical and electronic applications.
Date:
September 26, 2019
Creator:
Poudel, Yuba; Sławińska, Jagoda; Gopal, Priya; Seetharaman, Sairaman; Hennighausen, Zachariah; Kar, Swastik et al.
System:
The UNT Digital Library
AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids
Article introducing the quasiharmonic approximation three-phonon method to calculate the thermodynamic properties of both nonmetallic and metallic compounds. This study demonstrates that QHA3P is an ideal framework for the high-throughput prediction of finite-temperature material properties, combining the accuracy of QHA with the computational efficiency of SC-QHA.
Date:
July 8, 2019
Creator:
Nath, Pinku; Usanmaz, Demet; Hicks, David; Oses, Corey; Fornari, Marco; Buongiorno Nardelli, Marco et al.
System:
The UNT Digital Library
All-acoustic signal modulation and logic operation via defect induced cavity effects in phononic crystal coupled-resonator acoustic waveguides
Article describes experiment where a coupled resonant acoustic waveguide (CRAW) in a phononic crystal (PnC) was engineered to manipulate the propagation of ultrasonic waves within a conventional phononic bandgap for wavelength division multiplexing.
Date:
November 6, 2019
Creator:
Reyes, Delfino; Walker, Ezekiel; Zubov, Yurii; Heo, Hyeonu; Krokhin, Arkadii A. & Neogi, Arup
System:
The UNT Digital Library
Amplification of photoacoustic effect in bimodal polymer particles by self-quenching of indocyanine green
This article presents a new type of bimodal contrast agent that is based on the self-quenching of indocyanine green (ICG) encapsulated in a biocompatible and biodegradable polymer shell.
Date:
August 23, 2019
Creator:
Mokrousov, Maksim D.; Novoselova, Marina V.; Nolan, Jackie; Harrington, Walter; Rudakovskaya, Polina; Bratashov, Daniil N. et al.
System:
The UNT Digital Library
Antihydrogen Beam Formation by Transporting an Antiproton Beam Through an Electron-Positron Plasma That Produces Magnetobound Positronium
This paper from the 2016 Conference on Application of Accelerators in Research and Industry conference proceedings describes the use of a classical trajectory simulation to study the formation of an antihydrogen beam by transporting an antiproton beam through an electron-positron plasma that produces magnetobound positronium.
Date:
October 26, 2017
Creator:
Hermosillo, M.; Thornton, E. A. & Ordonez, Carlos A.
System:
The UNT Digital Library
Artificially structured boundary for confinement of effectively unmagnetized cryogenic antimatter plasmas
The article is from conference proceedings that discuss an artificially structured boundary (ABS) considered to consist of a spatially periodic arrangement of electrostatically plugged magnetic cusps. As envisioned, a non-neutral positron plasma could be confined by an ASB along its edge, and the space charge of the positron plasma would serve to confine an antiproton plasma. If the conditions of the two-species plasma are suitable, production of antihydrogen via three-body recombination for antimatter gravity studies may be possible.
Date:
January 23, 2018
Creator:
Hedlof, R. M. & Ordonez, Carlos A.
System:
The UNT Digital Library
Artificially structured boundary plasma trap
This article presents a computer simulation of single-species non-neutral plasma confinement using an artificially structured boundary. The results support the prospect of developing plasma space-charge based confinement, with an unmagnetized plasma of one species of charged particles confined by an electric field produced by an edge-confined plasma of a second species of charged particles.
Date:
September 20, 2019
Creator:
Hedlof, R. M. & Ordonez, Carlos A.
System:
The UNT Digital Library
Black Hole Growth Is Mainly Linked to Host-galaxy Stellar Mass Rather Than Star Formation Rate
This article investigates the dependence of black hole accretion rate (BHAR) on host-galaxy star formation rate (SFR) and stellar mass in the CANDELS/GOODS-South field in the redshift range of 0.5 ⩽ z < 2.0.
Date:
June 15, 2017
Creator:
Yang, G.; Chen, C. -T. J.; Vito, F.; Brandt, William Nielsen; Alexander, David M.; Luo, Bin et al.
System:
The UNT Digital Library
Charged Particle Reflection by a Planar Artificially Structured Boundary With Electrostatic Plugging
This article uses a classical trajectory Monte Carlo simulation to investigate an artificially structured boundary for confinement and control of charged particles.
Date:
November 30, 2017
Creator:
Hedlof, R. M. & Ordonez, Carlos A.
System:
The UNT Digital Library
Classical trajectory Monte Carlo simulation of plasma fueling using magnetic plasma expulsion
Article describes a study exploring the possibility of fueling a magnetically confined plasma using particle sources located inside of the plasma.
Date:
July 11, 2019
Creator:
Martinez, Armando & Ordonez, Carlos A.
System:
The UNT Digital Library
Complexity and Heterogeneity in a Dynamic Network
This article presents an approximate analytical solution for the connectivity of a network model with a "non-simultaneous" linking scheme.
Date:
February 3, 2018
Creator:
Lambert, David & Vanni, Fabio
System:
The UNT Digital Library
Complexity Measures of Music
This article presents a technique to search for the presence of crucial events in music, based on the analysis of the music volume.
Date:
February 3, 2018
Creator:
Pease, April; Mahmoodi, Korosh & West, Bruce J.
System:
The UNT Digital Library
Computational Topology Techniques Help To Solve A Long-Lasting Forensic Dilemma: Aldo Moro's Death
The article shows how a recently-introduced method from algebraic topology, namely proximal planar vortex 1-cycles, might be helpful in detecting hidden features of the shapes and holes in images, therefore contributing to the solution of both cold and fresh forensic cases. They apply this technique in a recent case, Aldo Moro's death.
Date:
November 13, 2018
Creator:
Peters, James F. & Tozzi, Arturo
System:
The UNT Digital Library
Concentric cone antihydrogen gravity experiment
This article describes a proposed antihydrogen gravity experiment that could be conducted at the CERN Antiproton Decelerator facility to determine the directionality of the acceleration of antihydrogen in earth’s gravitational field.
Date:
October 2, 2019
Creator:
Patel, S. S.; Sun, S. R. & Ordonez, Carlos A.
System:
The UNT Digital Library
Continuum models of the electrochemical diffuse layer in electronic-structure calculations
This article presents a critical comparison of continuum diffuse-layer models that can be coupled to an atomistic first-principles description of the charged metal surface in order to account for the electrolyte screening at electrified interfaces.
Date:
August 31, 2018
Creator:
Nattino, Francesco; Truscott, Matthew; Marzari, Nicola & Andreussi, Oliviero
System:
The UNT Digital Library
Controlling Topological States in Topological/Normal Insulator Heterostructures
This article contains a systematic investigation of the nature of the nontrivial interface states in topological/normal insulator (TI/NI) heterostructures.
Date:
November 26, 2018
Creator:
Costa, Marcio; Costa, Antônio T.; Freitas, Walter A.; Schmidt, Tome M.; Buongiorno Nardelli, Marco & Fazzio, Adalberto
System:
The UNT Digital Library
Cooperative bi-exponential decay of dye emission coupled via plasmons
This article demonstrates that the relaxation in the sub-radiant system leads to the population of the sub-radiant states by dephasing the super-radiant Dicke states giving rise to the bi-exponential decay in agreement with the experiments.
Date:
June 22, 2018
Creator:
Lyvers, David P.; Moazzezi, Mojtaba; de Silva, Vashista C.; Brown, Dean P.; Urbas, Augustine M.; Rostovtsev, Yuri V. et al.
System:
The UNT Digital Library
Coordination corrected ab initio formation enthalpies
Article proposes the “coordination corrected enthalpies” method (CCE), based on the number of nearest neighbor cation–anion bonds, and also capable of correcting relative stability of polymorphs.
Date:
May 15, 2019
Creator:
Friedrich, Rico; Usanmaz, Demet; Oses, Corey; Supka, Andrew; Fornari, Marco; Buongiorno Nardelli, Marco et al.
System:
The UNT Digital Library
Deep Minima and Vortices for Positronium Formation in Low-Energy Positron-Hydrogen Collisions
Article using the two-channel Kohn inverse and Kohn variational methods to investigate ground-state positronium (Ps) formation in positron-hydrogen collisions in the Ore gap. This is the Accepted Manuscript Version of the article.
Date:
September 30, 2019
Creator:
Alrowaily, Albandari W.; Quintanilla, Sandra J. & Van Reeth, P.
System:
The UNT Digital Library
Dual-Band High Efficiency Terahertz Meta-Devices Based on Reflective Geometric Metasurfaces
Article proposing a novel reflective building block (unit cell) to work at two arbitrary terahertz frequency bands with independent phase control at each band.
Date:
April 18, 2019
Creator:
Lin, Yuankun; Wang, Tailei; Xie, Rensheng; Zhu, Shouzheng; Gao, Jianjun; Xin, Mingbo et al.
System:
The UNT Digital Library
Edge-plasmon assisted electro-optical modulator
Article demonstrates an efficient electro-optical modulation by using an edge-plasmon mode specific for the hybrid plasmonic waveguide.
Date:
November 26, 2019
Creator:
Drachev, Vladimir P.; Pshenichnyuk, Ivan A.; Nazarikov, Gleb I.; Kosolobov, Sergey S. & Maimistov, Andrei I.
System:
The UNT Digital Library
Effects of Strategically Placed Water Droplets on Monolayer Growth of Molybdenum Disulfide
This article presents results of molybdenum disulfide monolayer (MoS₂) growth by strategically placing water droplets on the growth substrate and/or in the source prior to its loading in the growth chamber.
Date:
November 21, 2018
Creator:
Jiang, Yan; Lin, Yuankun; Cui, Jingbiao & Philipose, Usha
System:
The UNT Digital Library