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Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG).
J Chem Theory Comput
January 2025
Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202, United States.
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external perturbations. Our method offers insights into nonequilibrium dynamics and excited states across a diverse range of systems, from small organic molecules to large metallic nanoparticles. Benchmarking results demonstrate excellent agreement with established TDDFT implementations and showcase the superior stability of our time integration algorithm, enabling long-term simulations with minimal energy drift.
View Article and Find Full Text PDFThermal management broadband-emitting device based on VO applied in the mid-infrared band.
Dalton Trans
January 2025
College of Physics, Central South University, Changsha 410083, China.
Mid-infrared thermal radiation has attracted attention due to its wide range of applications. Compared to the static process of thermal emission, if thermal radiation can be dynamically controlled, it would be more suitable for practical applications. Herein, we designed a controllable thermal emitter based on phase change materials.
View Article and Find Full Text PDFPlasmonic Single-Molecule Affinity Detection at 10 Molar.
Adv Mater
January 2025
Dipartimento di Chimica, Università degli Studi di Bari Aldo Moro, Bari, 70125, Italy.
DNA can be readily amplified through replication, enabling the detection of a single-target copy. A comparable performance for proteins in immunoassays has yet to be fully assessed. Surface-plasmon-resonance (SPR) serves as a probe capable of performing assays at concentrations typically around 10⁻⁹ molar.
View Article and Find Full Text PDFEnhanced Spontaneous Emission Rate and Luminescence Intensity of CsPbBr Quantum Dots Using a High- Microdisk Cavity.
J Phys Chem Lett
January 2025
State Key Laboratory for Mesoscopic Physics and Frontiers Science Center for Nano-optoelectronics, School of Physics, Peking University, Beijing 100871, China.
Perovskite quantum dots (QDs) are high-efficiency optoelectronic materials attracting great interest, but further improvement in the luminescence efficiency is crucial for their application. In this work, we enhance both the spontaneous emission rate and the photoluminescence (PL) intensity of CsPbBr QDs by coupling them to a high quality () factor SiO microdisk cavity. Compared to conventional metal plasmonic cavities, the dielectric cavity structure suppresses the effects of quenching and energy transfer, which could introduce complex fluctuations and nonradiative decays.
View Article and Find Full Text PDFCompact Disc-Derived Nanocarbon-Supported Catalysts with Extreme Catalytic Activity.
ACS Appl Mater Interfaces
January 2025
Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei 10607, Taiwan.
Advanced carbon-metal hybrid materials with controllable electronic and optical properties, as well as chemical reactivities, have attracted significant attention for emerging applications, including energy conversion and storage, catalysis and environmental protection. However, the commercialization of these materials is hampered by several vital problems, including energy-intensive synthesis and expensive chemicals, and inefficient control of their structures and properties. Herein, we report the simple and controllable engineering of nanocarbon-metal self-assembled silver nanocatalysts (SSNs) derived from polycarbonate (PC)-based optical discs using microplasmas under ambient conditions.
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