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20082026
most citedMaximally localized Wannier functions: Theory and applications

3.3k citations

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cond-mat.mtrl-sci2026

Many-body interactions in the dielectric theory of stopping power of solids for classical and quantum projectiles

Vladimir U. Nazarov, Vyacheslav M. Silkin

We take account of the many-body dynamic interactions by including the wave-vector and frequency-dependent exchange and correlations (xc) kernel $f_{xc}(\qv,ω)$ in the framework of…

cond-mat.mtrl-sci2026

Atomically Thin Amorphous Carbon with an Ultralow Dielectric Constant

Chee-Tat Toh, Artem K. Grebenko, Ugur Karadeniz +17

Two-dimensional (2D) materials exhibit excellent properties at monolayer thickness and are viable replacements for various microelectronic components as scaling gradually approache…

cond-mat.mtrl-sci2026★ 29 cited

Metal-free heteroatom doping of carbon nitride for enhanced photocatalytic hydrogen peroxide production

Eneko Sebastian-Garate, Bruna F. Gonçalves, Jordi Llusar +5

The photocatalytic production of hydrogen peroxide (HO) from water is a promising strategy for solar-to-chemical energy conversion. Herein, we investigate the effect of met…

cond-mat.mtrl-sci2026★ 10 cited

Charge Transfer from Perovskite Quantum Dots to Multifunctional Ligands with Tethered Molecular Species

Mariam Kurashvili, Lena S. Stickel, Jordi Llusar +6

Perovskite quantum dots (pQDs) are promising materials for optoelectronic and photocatalytic applications due to their unique optical properties. To enhance charge carrier extracti…

cond-mat.mtrl-sci2026★ 8 cited

Fuzzy band structure of quantum dots by Bloch Orbital Expansion, unconventional insights into geometry-electronic structure relations

Zeger Hens, Jordi Llusar, Ivan Infante

The extension of ab-initio methods like density functional theory (DFT) to quantum dot (QD) geometries has enabled researchers to explore relationships between QD surface terminati…

cond-mat.mtrl-sci2026

Interfacial Reconstructions and Engineering in III-V@II-VI Core-Shell Quantum Dots

Jordi Llusar, Abdessamad El Adel, Luca De Trizio +3

In core/shell quantum dots (QDs), the interface between semiconductors of different chemical character largely determines their optoelectronic properties. In III-V/II-VI systems, t…