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Trimmed graphene nanoribbon junctions dataset
As Moore's law approaches its fundamental limits, the development of nanoelectronic devices using low-dimension materials has become a promising avenue for further... -
Thermal transport of Li₃PS₄ solid electrolytes with ab initio accuracy
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been... -
Engineering frustrated lewis pair active sites in porous organic scaffolds f...
Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes.... -
A bridge between trust and control: Computational workflows meet automated ba...
Compliance with good research data management practices means trust in the integrity of the data, and it is achievable by a full control of the data gathering process. In this... -
A FEM dataset of Ge film profiles and elastic energies for machine learning a...
Machine Learning (ML) can be conveniently applied to continuum materials simulations, allowing for the investigation of larger systems and longer timescales, pushing the limits... -
Phononic origin of the infrared dielectric properties of RE₂O₃ (RE = Y, Gd, H...
Understanding the phononic origin of the infrared dielectric properties of yttria (Y₂O₃) and other rare-earth sesquioxides (RE₂O₃) is a fundamental task in the search of... -
Engineering frustrated lewis pair active sites in porous organic scaffolds f...
Frustrated Lewis pairs (FLPs), featuring reactive combinations of Lewis acids and Lewis bases, have been utilized for myriad metal-free homogeneous catalytic processes.... -
A NN-Potential for phase transformations in Ge
In a recent preprint, entitled: "Development of a machine learning interatomic potential for exploring pressure-dependent kinetics of phase transitions in Germanium", we... -
Modeling the ferroelectric phase transition in barium titanate with DFT accur...
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT).... -
Orbital-resolved DFT+U for molecules and solids
We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of... -
Phonon-limited mobility for electrons and holes in highly-strained silicon
Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform... -
Jahn-Teller effect in the cubic fullerides A₃C₆₀
Compared to isolated C₆₀³⁻ ions, characterized by a three-dimensional equipotential trough at the bottom of the lowest adiabatic potential energy surface (APES), the Jahn-Teller... -
Phonon-limited mobility for electrons and holes in highly-strained silicon
Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect is not fully understood. In this work, we perform... -
Characterization of single in situ prepared interfaces composed of niobium an...
With increasing interest in Majorana physics for possible quantum bit applications, a large interest has been developed to understand the properties of the interface between a... -
First-principles calculations of phonon-limited mobility for electrons and ho...
Strain engineering is a widely used technique for enhancing the mobility of charge carriers in semiconductors, but its effect has not yet been fully investigated theoretically.... -
The initial stages of cement hydration at the molecular level
Cement hydration is crucial for the strength development of cement-based materials; however, the mechanism that underlies this complex reaction remains poorly understood at the... -
Spectroscopic investigations of complex electronic interactions by elemental ...
Doping and compositing are two universal design strategies used to engineer the electronic state of a material and mitigate its disadvantages. These two strategies have been... -
Automated all-functionals infrared and Raman spectra
Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture... -
Nonempirical semilocal density functionals for correcting the self-interactio...
Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at... -
Self-interaction and transport of solvated electrons in molten salts
The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of metal is added to a solution while upholding its electronic insulation—manifests...