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Although reproducibility is a core tenet of the scientific method, it remains challenging to reproduce many results. Surprisingly, this also holds true for computational results in domains such as systems biology where there have been…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
The intact transfer and assembly of two-dimensional (2D) materials and their heterostructures are critical for their integration into advanced electronic and optical devices. Herein, we report a facile technique called volatile polymer…
Precise characterization of three-dimensional heterogeneous media is indispensable in finding the relationships between structure and macroscopic physical properties (permeability, conductivity, and others). The most widely used…
Reconstructing models of the real world, including 3D geometry, appearance, and motion of real scenes, is essential for computer graphics and computer vision. It enables the synthesizing of photorealistic novel views, useful for the movie…
With the increasing amount of data and use of computation in science, software has become an important component in many different domains. Computing is now being used more often and in more aspects of scientific work including data…
The discovery of new materials as well as the determination of a vast set of materials properties for science and technology is a fast growing field of research, with contributions from many groups worldwide. Materials data from individual…
Van der Waals heterostructure based on layered two-dimensional (2D) materials offers unprecedented opportunities to create materials with atomic precision by design. By combining superior properties of each component, such heterostructure…
Heterostructures composed of two-dimensional (2D) materials are already opening many new possibilities in such fields of technology as electronics and magnonics, but far more could be achieved if the number and diversity of 2D materials is…
Chemical vapor deposition (CVD) has been widely adopted as the most scalable method to obtain single layer graphene. Incorporating CVD graphene in planar devices can be performed via well established wet transfer methods or thermal adhesive…
Unstructured data is pervasive, but analytical queries demand structured representations, creating a significant extraction challenge. Existing methods like RAG lack schema awareness and struggle with cross-document alignment, leading to…
Machine learning (ML) is an increasingly important scientific tool supporting decision making and knowledge generation in numerous fields. With this, it also becomes more and more important that the results of ML experiments are…
Understanding charge transfer (CT) between two chemical entities and subsequent change in their charge densities is essential not only for molecular species but also for various low-dimensional materials. Because of their extremely high…
Defect reconstruction is essential in non-destructive testing and structural health monitoring with guided ultrasonic waves. This paper presents an algorithm for reconstructing notches in steel plates which can be seen as artificial defects…
Retrosynthesis poses a key challenge in biopharmaceuticals, aiding chemists in finding appropriate reactant molecules for given product molecules. With reactants and products represented as 2D graphs, retrosynthesis constitutes a…
The study of graphene, since its discovery around 2004, is possibly the largest and fastest growing field of research in material science, because of its exotic mechanical, thermal, electronic, optical and chemical properties. The studies…
This report synthesizes findings from the November 2024 Community Workshop on Practical Reproducibility in HPC, which convened researchers, artifact authors, reviewers, and chairs of reproducibility initiatives to address the critical…
Physical and chemical properties of 2D material are highly sensitive to its structures whose regularity are seldom investigated, here we proposed a simple mechanical model whose covalent bonds are connected by angle springs, with which we…
Exfoliation and cleavage create two-dimensional (2D) materials and surfaces with physical and chemical properties distinct from their bulk parents. The rising class of non-van der Waals (non-vdW) 2D materials derived from non-layered…
The thickness of 2D materials not only plays a crucial role in determining the performance of nanoelectronic and optoelectronic devices but also introduces complexities in predicting volume-dependent properties such as energy storage…