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Publications associées (215)
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The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...
Amer Chemical Soc2024Five-Membered Rings Create Off-Zero Modes in Nanographene
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The low-energy electronic structure of nanographenes can be tuned through zero-energy pi-electron states, typically referred to as zero-modes. Customizable electronic and magnetic structures have been engineered by coupling zero-modes through exchange and ...
Washington2023Fermi energy determination for advanced smearing techniques
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Smearing techniques are widely used in first-principles calculations of metallic and magnetic materials where they improve the accuracy of Brillouin-zone sampling and lessen the impact of level-crossing instabilities. Smearing introduces a fictitious elect ...
AMER PHYSICAL SOC2023Crossing the ballistic-ohmic transition via high energy electron irradiation
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The delafossite metal PtCoO2 is among the highest-purity materials known, with low-temperature mean free path up to 5 mu m in the best as-grown single crystals. It exhibits a strongly faceted, nearly hexagonal Fermi surface. This property has profound cons ...
AMER PHYSICAL SOC2023New metric for carrier selective contacts for silicon heterojunction solar cells
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Heterojunction carrier selective contacts for solar cells have gained great attention because of the ability of these contacts to efficiently collect majority carriers while hindering the recombination of minority carriers, thus resulting in the highest re ...
PERGAMON-ELSEVIER SCIENCE LTD2022Electric metal contacts to monolayer blue phosphorus: electronic and chemical properties
Xiao Zhou, Cheng Chen, Pengfei Ou
The contact nature when monolayer blue phosphorus (blueP) interfaces with three transition metal electrodes (i. e., Pd, Ir, and Pt) was unraveled by the ab initio density functional theory calculations. Specifically, n-type Schottky contact is observed for ...
ELSEVIER2022Electronic properties and ion migration of “in vacuo” lithiated nanoporous WO3:Mo thin films
Josef Andreas Schuler, Luc Burnier, Jérémy Jacques Antonin Fleury
Electrochromic (EC) glazing helps manage daylight and solar heat gains in building, thereby allowing a reduction in energy consumption caused by heating, cooling, and artificial lighting. This study relates the optical and electronic properties of nanoporo ...
2022