Publications

Applications of functionalized transition metal complexes in photonic and optoelectronic devices

Photocatalytic degradation of organic pollutants using TiO2-based photocatalysts: A review

Direct Z-scheme photocatalysts: Principles, synthesis, and applications

Selective visible-light-driven photocatalytic CO2 reduction to CH4 mediated by atomically thin CuIn5S8 layers

Photocatalytic solar hydrogen production from water on a 100-m2 scale

<i>Ab initio</i>multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems

A new, approximate method has been developed for computing total energies and forces for a variety of applications including molecular-dynamics simulations of covalent materials...

Recent Strategies to Develop Innovative Photosensitizers for Enhanced Photodynamic Therapy

This review presents a robust strategy to design photosensitizers (PSs) for various species. Photodynamic therapy (PDT) is a photochemical-based treatment approach that involves...

How Good Can Monolayer MoS₂ Transistors Be?

Monolayer molybdenum disulfide (MoS(2)), unlike its bulk form, is a direct band gap semiconductor with a band gap of 1.8 eV. Recently, field-effect transistors have been demonst...

&lt;p&gt;The Antibacterial Mechanism of Silver Nanoparticles and Its Application in Dentistry&lt;/p&gt;

Nanotechnology has recently emerged as a rapidly growing field with numerous biomedical science applications. At the same time, silver has been adopted as an antimicrobial mater...

Substrate-induced band gap in graphene on hexagonal boron nitride:<i>Ab initio</i>density functional calculations

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Evidence for superconductivity above 40 K in the La-Ba-Cu-O compound system

An apparent superconducting transition with an onset temperature above 40 K has been detected under pressures in the La-Ba-Cu-O compound system synthesized directly from a solid...

CC2 excitation energy calculations on large molecules using the resolution of the identity approximation

A new implementation of the approximate coupled cluster singles and doubles method CC2 is reported, which is suitable for large scale integral-direct calculations. It employs th...