Applications of Transformers in Computational Chemistry: Recent Progress and Prospects.

The powerful data processing and pattern recognition capabilities of machine learning (ML) technology have provided technical support for the innovation in computational chemistry. Compared with traditional ML and deep learning (DL) techniques, transformers possess fine-grained feature-capturing abilities, which are able to efficiently and accurately model the dependencies of long-sequence data, simulate complex and diverse chemical spaces, and explore the computational logic behind the data. In this Perspective, we provide an overview of the application of transformer models in computational chemistry.

Solution-Processed Polymer Memcapacitors with Stimulus-Controlled and Evolvable Synaptic Functionalities: From Short-Term Plasticity to Long-Term Plasticity to Metaplasticity.

In the vanguard of neuromorphic engineering, we develop a paradigm of biocompatible polymer memcapacitors using a seamless solution process, unleashing comprehensive synaptic capabilities depending on both the stimulation form and history. Like the human brain to learn and adapt, the memcapacitors exhibit analogue-type and evolvable capacitance shifts that mirror the complex flexibility of synaptic strengthening and weakening. With increasing frequency and intensity of the stimulation, the memcapacitors demonstrate an evolution from short-term plasticity (STP) to long-term plasticity (LTP), and even to metaplasticity (MP) at a higher level.

Patterned graphene: An effective platform for adsorption, immobilization, and destruction of SARS-CoV-2 M.

To address the ongoing challenges posed by the SARS-CoV-2 and potentially stronger viruses in the future, the development of effective methods to fabricate patterned graphene (PG) and other precisely functional products has become a new research frontier. Herein, we modeled the "checkerboard" graphene (CG) and stripped graphene (SG) as representatives of PG, and studied their interaction mechanism with the target protein (M) by molecular dynamics simulation. The calculation results on the binding strength and the root mean square deviation values of the active pocket revealed that PG is an effective platform for adsorption, immobilization, and destruction of M.

Bio-Inspired Pangolin Design for Self-Healable Flexible Perovskite Light-Emitting Diodes.

Despite tremendous developments in the luminescene performance of perovskite light-emitting diodes (PeLEDs), the brittle nature of perovskite crystals and their poor crystallinity on flexible substrates inevitably lead to inferior performance. Inspired by pangolins' combination of rigid scales and soft flesh, we propose a bionic structure design for self-healing flexible PeLEDs by employing a polymer-assisted crystal regulation method with a soft elastomer of diphenylmethane diisocyanate polyurethane (MDI-PU). The crystallinity and flexural strain resistance of such perovskite films on plastics with silver-nanowire-based flexible transparent electrodes are highly enhanced.

The Inhibition of SARS-CoV-2 3CL M by Graphene and Its Derivatives from Molecular Dynamics Simulations.

At present, the most powerful new drugs for COVID-19 are antibody proteins. In addition, there are some star small molecule drugs. However, there are few studies on nanomaterials.

Research Progress of Intramolecular π-Stacked Small Molecules for Device Applications.

Organic semiconductors can be designed and constructed in π-stacked structures instead of the conventional π-conjugated structures. Through-space interaction (TSI) occurs in π-stacked optoelectronic materials. Thus, unlike electronic coupling along the conjugated chain, the functional groups can stack closely to facilitate spatial electron communication.

Bioinspired Hierarchical Nanofabric Electrode for Silicon Hydrovoltaic Device with Record Power Output.

Direct electricity generation from water flow/evaporation, coined hydrovoltaic effect, has recently attracted intense interest as a facile approach to harvest green energy from ubiquitous capillary water flow or evaporation. However, the current hydrovoltaic device is inferior in output power efficiency compared to other renewable energy devices. Slow water evaporation rate and inefficient charge collection at device electrodes are two fundamental drawbacks limiting energy output efficiency.

Single Vanadium Atoms Anchored on Graphitic Carbon Nitride as a High-Performance Catalyst for Non-oxidative Propane Dehydrogenation.

In comparison with oil-based cracking technologies, the on-purpose dehydrogenation of propane (PDH) is a more eco-friendly and profitable approach to produce propylene. By means of density functional theory calculations, the present work reveals that the single vanadium (V) atom anchored on graphitic carbon nitride (V/g-CN) may serve as a promising single-atom catalyst for non-oxidative PDH with industrially practical activity, selectivity, and thermal stability. The high activity of V/g-CN for PDH is attributed to the low-coordinated 3d orbitals of single V atoms, while the propylene selectivity is originated from the inhibition of the di-σ binding mode of propylene on the single V atoms.

Rational Interface Engineering for Efficient Flexible Perovskite Light-Emitting Diodes.

Although perovskite light-emitting diodes (PeLEDs) are promising for next-generation displays and lighting, their efficiency is still considerably below that of conventional inorganic and organic counterparts. Significant efforts in various aspects of the electroluminescence process are required to achieve high-performance PeLEDs. Here, we present an improved flexible PeLED structure based on the rational interface engineering for energy-efficient photon generation and enhanced light outcoupling.

Carbon dots: advances in nanocarbon applications.

Carbon dots (C-Dots), defined by characteristic sizes of <10 nm, have become a rising star in carbon nanomaterials. C-Dots possess many unique physiochemical and photochemical properties which make them a promising platform for imaging, environmental, catalytic, biological and energy-related applications. To date, C-Dots have been investigated extensively, and their related applications have developed rapidly.

Single atom tungsten doped ultrathin α-Ni(OH) for enhanced electrocatalytic water oxidation.

Electrocatalytic water oxidation is a rate-determining step in the water splitting reaction. Here, we report one single atom W doped Ni(OH) nanosheet sample (w-Ni(OH)) with an outstanding oxygen evolution reaction (OER) performance that is, in a 1 M KOH medium, an overpotential of 237 mV is obtained reaching a current density of 10 mA/cm. Moreover, at high current density of 80 mA/cm, the overpotential value is 267 mV.

Dual-Band, High-Performance Phototransistors from Hybrid Perovskite and Organic Crystal Array for Secure Communication Applications.

High-performance phototransistors made from organic semiconductor single crystals (OSSCs) have attracted much attention due to the high responsivity and solution-processing capability of OSSCs. However, OSSC-based phototransistors capable of dual-band spectral response remain a difficult challenge to achieve because organic semiconductors usually possess only narrow single-band absorption. Here, we report the fabrication of high-performance, dual-band phototransistors from a hybrid structure of a 2,7-dioctyl[1]benzothieno[3,2- b][1]benzothiophene (C8-BTBT) single-crystal array coated with CHNHPbI nanoparticles (NPs) synthesized by a simple, one-step solution method.

High-Efficiency Perovskite Light-Emitting Diodes with Synergetic Outcoupling Enhancement.

Perovskite light-emitting diodes (PeLEDs) show great application potential in high-quality flat-panel displays and solid-state lighting due to their steadily improved efficiency, tunable colors, narrow emission peak, and easy solution-processing capability. However, because of high optical confinement and nonradiative charge recombination during electron-photon conversion, the highest reported efficiency of PeLEDs remains far behind that of their conventional counterparts, such as inorganic LEDs, organic LEDs, and quantum-dot LEDs. Here a facile route is demonstrated by adopting bioinspired moth-eye nanostructures at the front electrode/perovskite interface to enhance the outcoupling efficiency of waveguided light in PeLEDs.

Memory phototransistors based on exponential-association photoelectric conversion law.

Ultraweak light detectors have wide-ranging important applications such as astronomical observation, remote sensing, laser ranging, and night vision. Current commercial ultraweak light detectors are commonly based on a photomultiplier tube or an avalanche photodiode, and they are incompatible with microelectronic devices for digital imaging applications, because of their high operating voltage and bulky size. Herein, we develop a memory phototransistor for ultraweak light detection, by exploiting the charge-storage accumulative effect in CdS nanoribbon.

Approaching the Volcano Top: Iridium/Silicon Nanocomposites as Efficient Electrocatalysts for the Hydrogen Evolution Reaction.

Electrolysis of water to generate hydrogen is an important issue for the industrial production of green and sustainable energy. The best electrocatalyst currently available for the hydrogen evolution reaction (HER) is platinum. We herein show that iridium can be manipulated to achieve a record high HER activity surpassing platinum in every aspect: a lower overpotential at any given current density, a higher current density, and mass activity for all bias potentials applied and a catalyst cost reduction of 50% for the same hydrogen generation rate.

In-plane anisotropic and ultra-low-loss polaritons in a natural van der Waals crystal.

Polaritons-hybrid light-matter excitations-enable nanoscale control of light. Particularly large polariton field confinement and long lifetimes can be found in graphene and materials consisting of two-dimensional layers bound by weak van der Waals forces (vdW materials). These polaritons can be tuned by electric fields or by material thickness, leading to applications including nanolasers, tunable infrared and terahertz detectors, and molecular sensors.

Impacts of Carbon Dots on Rice Plants: Boosting the Growth and Improving the Disease Resistance.

A series of ∼5 nm sized carbon dots (CDs) with different oxygen contents were fabricated and employed as a model material with which to explore the impacts of carbon nanoparticles on rice-plant growth. We show that CDs can penetrate into all parts of rice plants, including the cell nuclei. Systematic investigations provide insight into the different processes by which seed germination, root elongation, seedling length, enzyme (RuBisCO) activity, and carbohydrate generation are increased.

Triboelectric Nanogenerator Driven Self-Powered Photoelectrochemical Water Splitting Based on Hematite Photoanodes.

Hematite is one of the most promising photoanodes for photoelectrochemical (PEC) solar water splitting. However, due to the low conduction band position for water reduction, an external bias is necessarily required with the consumption of extra power. In this work, a titanium modified hematite (Ti-FeO) photoanode-based self-powered PEC water splitting system in tandem with a rotatory disc-shaped triboelectric nanogenerator (RD-TENG) has been developed.

Precise Patterning of Laterally Stacked Organic Microbelt Heterojunction Arrays by Surface-Energy-Controlled Stepwise Crystallization for Ambipolar Organic Field-Effect Transistors.

Ambipolar organic field-effect transistors (OFETs) combining single-crystalline p- and n-type organic micro/nanocrystals have demonstrated superior performance to their amorphous or polycrystalline thin-film counterparts. However, large-area alignment and precise patterning of organic micro/nanocrystals for ambipolar OFETs remain challenges. Here, a surface-energy-controlled stepwise crystallization (SECSC) method is reported for large-scale, aligned, and precise patterning of single-crystalline laterally stacked p-n heterojunction microbelt (MB) arrays.

Buried MoO /Ag Electrode Enables High-Efficiency Organic/Silicon Heterojunction Solar Cells with a High Fill Factor.

Silicon (Si)/organic heterojunction solar cells based on poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) and n-type Si have attracted wide interests because they promise cost-effectiveness and high-efficiency. However, the limited conductivity of PEDOT:PSS leads to an inefficient hole transport efficiency for the heterojunction device. Therefore, a high dense top-contact metal grid electrode is required to assure the efficient charge collection efficiency.

Integrating a Silicon Solar Cell with a Triboelectric Nanogenerator via a Mutual Electrode for Harvesting Energy from Sunlight and Raindrops.

Solar cells, as promising devices for converting light into electricity, have a dramatically reduced performance on rainy days. Here, an energy harvesting structure that integrates a solar cell and a triboelectric nanogenerator (TENG) device is built to realize power generation from both sunlight and raindrops. A heterojunction silicon (Si) solar cell is integrated with a TENG by a mutual electrode of a poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) film.

Publisher Correction: A CoO-CDots-CN three component electrocatalyst design concept for efficient and tunable CO reduction to syngas.

The original HTML version of this Article omitted to list Yeshayahu Lifshitz as a corresponding author and incorrectly listed Shuit-Tong Lee as a corresponding author.Correspondingly, the original PDF version of this Article incorrectly stated that "Correspondence and requests for materials should be addressed to X.J.