相关论文: Hop-Decorate: An Automated Atomistic Workflow for …
Two-dimensional (2D) binary transition-metal chalcogenides (TMCs) like molybdenum disulfide exhibits excellent properties as materials for light adsorption devices. Alloying binary TMCs can form 2D compositionally complex TMC alloys…
We study conformational transitions of simple coarse-grained models for protein-like heteropolymers on the simple cubic lattice and off-lattice, respectively, by means of multicanonical sampling algorithms. The effective hydrophobic/polar…
Molecular-scale materials with bistable behavior and tunable properties are increasingly relevant for next-generation nanoscale electronic devices. Helical foldamers are promising candidates, but their structural and mechanical properties…
Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical…
An important yet challenging aspect of atomistic materials modeling is reconciling experimental and computational results. Conventional approaches involve generating numerous configurations through molecular dynamics or Monte Carlo…
Understanding and predicting thermal transport in disordered materials remains a significant challenge due to the absence of periodicity and the complex nature of medium-range structural motifs. In this work, we investigate amorphous…
There has been considerable effort expended towards understanding high temperature superconductors (HTSC), and more specifically the cuprate phase diagram as a function of doping level. Yet, the only agreement seems to be that HTSC is an…
This paper presents a novel model predictive control (MPC) approach for autonomous pick-and-place between moving platforms with a hook-equipped aerial manipulator. First, for accurate and rapid modeling of the complex dynamics, a digital…
This paper investigates humanoid whole-body dexterous manipulation, where the efficient collection of high-quality demonstration data remains a central bottleneck. Existing teleoperation systems often suffer from limited portability,…
Two-dimensional materials, such as transition metal dichalcogenides (TMDCs), have the potential to revolutionize the field of electronics and photonics due to their unique physical and structural properties. This research presents a novel…
Understanding mechanisms of ion transport in bulk materials is central to designing next-generation ion conductors for energy storage devices, yet studies employing all-atom molecular dynamics (MD) have largely been limited to reporting…
In recent years, the generation of rigorously provable chaos in finite precision digital domain has made a lot of progress in theory and practice, this article is a part of it. It aims to improve and expand the theoretical and application…
Abstract. The advancement of deep learning has coincided with the proliferation of both models and available data. The surge in dataset sizes and the subsequent surge in computational requirements have led to the development of the Dataset…
Reliable inference of system degradation from sensor data is fundamental to condition monitoring and prognostics in mechanical and infrastructural systems. Since degradation is rarely directly observable and measurable, it must be inferred…
Discrete-state denoising diffusion models led to state-of-the-art performance in graph generation, especially in the molecular domain. Recently, they have been transposed to continuous time, allowing more flexibility in the reverse process…
We present a generic approach for treating the effect of nuclear motion in the high-order harmonic generation from polyatomic molecules. Our procedure relies on a separation of nuclear and electron dynamics where we account for the…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have attracted much interest and shown promise in many applications. However, it is challenging to obtain uniform TMDCs with clean surfaces, because of the difficulties in…
Multiscale modeling, which integrates material properties from ab initio calculations into continuum-scale simulations, is a promising strategy for optimizing semiconductor devices. However, a key challenge remains: while ab initio methods…
Deformable objects present a formidable challenge for robotic manipulation due to the lack of canonical low-dimensional representations and the difficulty of capturing, predicting, and controlling such objects. We construct compact…
Descriptors are physically-inspired schemes for representing atomistic systems that play a central role in the construction of models of potential energy surfaces. Although physical intuition can be flexibly encoded into descriptor schemes,…