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Quentin Marécat and Matthieu Saubanère
The performance of embedding methods is directly tied to the quality of the bath orbital construction. In this paper, we develop a versatile framework, enabling the investigation of the optimal construction of the orbitals of the bath. As of today, in st...
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Ivan Shtepliuk
This paper presents a theoretical study on the effects of selected defects (oxygen vacancies and substitutional FeZn atoms) on the structural and electronic properties of a 2D ZnO/graphene heterostructure. Spin-polarized Hubbard- and dispersion-corrected...
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Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong, Iurii Timrov and Ismaila Dabo
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, dens...
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Mohsen Kalantari, Syahrudin Syahrudin, Abbas Rajabifard and Hannah Hubbard
The spatial data infrastructure literature reveals significant gaps in metadata systems concerning their efficiency and effectiveness for end-users. The literature proposes improvements to make the metadata systems more user-friendly. These improvements ...
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Mohsen Kalantari, Syahrudin Syahrudin, Abbas Rajabifard and Hannah Hubbard
Spatial metadata profiles have been designed and evolved by data custodians to manage, share, discover, and use spatial data. The end-users of spatial data often do not have much input in designing the profiles. The spatial data infrastructure literature...
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Shanti Bhushan, Oumnia El Fajri, Graham Hubbard, Bradley Chambers and Christopher Kees
This study evaluates the capability of Navier?Stokes solvers in predicting forward and backward plunging breaking, including assessment of the effect of grid resolution, turbulence model, and VoF, CLSVoF interface models on predictions. For this purpose,...
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Benjamin R. Hubbard and Joshua M. Pearce
This study provides designs for a low-cost, easily replicable open-source lab-grade digital scale that can be used as a precision balance. The design is such that it can be manufactured for use in most labs throughout the world with open-source RepRap-cl...
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Mohsen Kalantari, Syahrudin Syahrudin, Abbas Rajabifard, Hardi Subagyo and Hannah Hubbard
Spatial metadata is a critical part of any spatial data infrastructure, which enables the organising, sharing, discovery and use of spatial data. This paper highlights a knowledge gap in the usability of the metadata systems for the end?users. It then ad...
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Christopher C. Barton and Jacques Angelier
The orientation and relative magnitudes of paleo tectonic stresses in the western central region of the White Mountains of New Hampshire is reconstructed using the direct inversion method of fault slip analysis on 1?10-m long fractures exposed on a serie...
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Andreas Lubatsch and Regine Frank
We implement externally excited ZnO Mie resonators in a framework of a generalized Hubbard Hamiltonian to investigate the lifetimes of excitons and exciton-polaritons out of thermodynamical equilibrium. Our results are derived by a Floquet-Keldysh-Green?...
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