The 2019 materials by design roadmap

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Hybrid halide perovskites are among the most promising candidates for next-generation photovoltaics. The most investigated perovskite solar cells are lead based, which poses environmental concerns, making finding sustainable alternatives a pressing issue. ...

The discovery of self-assembled molecular layers (SAMLs) containing anchoring groups such as COOH and PO3H as efficient hole-selective materials (HSMs) in p-i-n perovskite solar cells (PSCs) is pivotal to enhancing the interaction between HSMs and perovski ...

Machine learning for protein modeling faces significant challenges due to proteins' inherently dynamic nature, yet most graph-based machine learning methods rely solely on static structural information. Recently, the growing availability of molecular dynam ...

Laser Powder Bed Fusion (LPBF) is a leading Additive Manufacturing (AM) technique for creating metallic alloys. However, its rapid heating and cooling rates can lead to residual stresses, defects, and undesirable microstructures. The main goal in LPBF is t ...

Many naturally occurring protein assemblies have dynamic structures that allow them to perform specialized functions. For example, clathrin coats adopt a wide variety of architectures to adapt to vesicular cargos of various sizes. Although computational me ...

Edible robots and robotic food — edible systems that perceive, process and act upon stimulation — could open a new range of opportunities in health care, environmental management and the promotion of healthier eating habits. For example, they could enable ...

The proliferation of microscopy methods for live-cell imaging offers many new possibilities for users but can also be challenging to navigate. The prevailing challenge in live-cell fluorescence microscopy is capturing intra-cellular dynamics while preservi ...

EncodingActs investigates how computational methods can facilitate the transmission of multifaceted knowledge within intangible cultural heritage (ICH). ICH, characterized by living, tacit, yet complex epistemic systems, is conventionally viewed as challen ...

Human babies have a natural desire to interact with new toys and objects, through which they learn how the world around them works, e.g., that glass shatters when dropped, but a rubber ball does not. When their predictions are proven incorrect, such as whe ...

Certain biological materials, such as chameleons and peacocks, display bright and vivid colors. These colors are created by the constructive interference of light that is reflected from colloidal crystals, generating the so-called structural colors. These ...

Large language models (LLMs) have shown strong performance in tasks across domains but struggle with chemistry-related problems. These models also lack access to external knowledge sources, limiting their usefulness in scientific applications. We introduce ...

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

To support the decarbonisation of the power sector and offset the volatility of a system with high levels of renewables, there is growing interest in residential Demand-Side Management (DSM) solutions. Traditional DSM strategies require consumers to active ...

Organic semiconductors (OSCs) have emerged as promising active layers for photoanodes to drive photoelectrochemical (PEC) oxidation reactions. Interfacing an OSC with an inorganic electron transport layer (ETL) is key to enabling both high performance and ...

Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...

The escalating energy demand and the imperative necessity to reduce the carbon footprint require transformative approaches to energy conversion. Materials chemistry plays a pivotal role in addressing these global challenges by developing novel materials fo ...

Geometric properties of lattice quantum gravity in two dimensions are studied numerically via Monte Carlo on Euclidean Dynamical Triangulations. A new computational method is proposed to simulate gravity coupled with fermions, which allows the study of int ...

In an era where portable electronic devices are indispensable for a wide range of activities, the need for displays that provide both long-lasting battery life and excellent visibility in different lighting conditions is increasingly important. Emissive di ...

Genome-wide chromatin conformation capture assays provide formidable insights into the spatial organization of genomes. However, due to the complexity of the data structure, their integration in multi-omics workflows remains challenging. We present data st ...

Background and Objective: Computational models of the cardiovascular system allow for a detailed and quantitative investigation of both physiological and pathological conditions, thanks to their ability to combine clinical-possibly patient-specific-data wi ...

The 2019 materials by design roadmap

Chat with Graph Search

Perfluoroarene-Based Tin Halide Perovskite Photovoltaics

Innovating Carbon-based Perovskite Solar Cells: the Role of a Cn-anchoring Self-assembled Molecular Layer in Efficiency and Stability

Boosting Protein Graph Representations through Static-Dynamic Fusion

In-situ Microstructural Control and Process Monitoring in Laser Powder Bed Fusion of Ti-6Al-4V Alloy

Local structural flexibility drives oligomorphism in computationally designed protein assemblies

Towards edible robots and robotic food

Live-cell imaging powered by computation

EncodingActs: Modeling, Representing and Transmitting Embodied Knowledge in Traditional Martial Arts

Seeking the new, learning from the unexpected: Computational models of surprise and novelty in the brain

Extrusion-based 3D printing of stiff materials for advanced photonic applications

Augmenting large language models with chemistry tools

Surface segregation in high-entropy alloys from alchemical machine learning

Beyond the average consumer: Mapping the potential of demand-side management among patterns of appliance usage

Assessing the Charge Carrier Dynamics at Hybrid Interfaces of Organic Photoanodes for Solar Fuels

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Hybrid organic/metal-oxide shells on semiconductor nanocrystals via colloidal atomic layer deposition

Hausdorff dimension of fermions on a random lattice

MEMS-based Tunable Metasurface for Reflective Display Applications

Orchestrating chromosome conformation capture analysis with Bioconductor

The role of computational methods in cardiovascular medicine: a narrative review