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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 PDFLight-Harvesting Spin Hyperpolarization of Organic Radicals in a Metal-Organic Framework.
J Am Chem Soc
January 2025
Department of Chemistry, Graduate School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.
Light-driven spin hyperpolarization of organic molecules is a crucial technique for spin-based applications such as quantum information science (QIS) and dynamic nuclear polarization (DNP). Synthetic chemistry provides the design of spins with atomic precision and enables the scale-up of individual spins to hierarchical structures. The high designability and extended pore structure of metal-organic frameworks (MOFs) can control interactions between spins and guest molecules.
View Article and Find Full Text PDFProbing spin effects in phycocyanin using Janus-like ferromagnetic microparticles.
Phys Chem Chem Phys
January 2025
Department of Applied Physics, Hebrew University, Jerusalem, Israel.
In an era of interdisciplinary scientific research, new methodologies are necessary to simultaneously advance several fields of study. One such case involves the measurement of electron spin effects on biological systems. While magnetic effects are well known in biology, recent years have shown a surge in published evidence isolating the dependence on spin, rather than magnetic field, in biological contexts.
View Article and Find Full Text PDFBuffer-Less Gallium Nitride High Electron Mobility Heterostructures on Silicon.
Adv Mater
January 2025
Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, CB3 0FS, UK.
Thick metamorphic buffers are considered indispensable for III-V semiconductor heteroepitaxy on large lattice and thermal-expansion mismatched silicon substrates. However, III-nitride buffers in conventional GaN-on-Si high electron mobility transistors (HEMT) impose a substantial thermal resistance, deteriorating device efficiency and lifetime by throttling heat extraction. To circumvent this, a systematic methodology for the direct growth of GaN after the AlN nucleation layer on six-inch silicon substrates is demonstrated using metal-organic vapor phase epitaxy (MOVPE).
View Article and Find Full Text PDFSpray-Printed Light-Emitting Diodes with Perovskite/Polymer Composite Emitters on Various Transparent Substrates.
ACS Appl Mater Interfaces
January 2025
Department of Chemical and Biological Engineering, Sookmyung Women's University, Seoul 04310, Korea.
Advancements in printing techniques are essential for fabricating next-generation displays. Lead halide perovskites demonstrate great potential as light emitters of solution-processed light-emitting diodes (LEDs). In particular, the perovskite/polymer composite emitters exhibit exceptional luminescent characteristics, mechanical flexibility, and environmental stability due to the improved film morphologies and defect passivation achieved through the introduction of polymer additives.
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