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Rigidity is an emergent property of materials - it is not a feature of individual components that comprise the structure, but instead arises from interactions between many constituent parts. Recently, it has been recognized that…
The kinetics of aggregation in a monolayer of magnetic particles are studied using stochastic dynamics computer simulations. At low densities (<8% coverage) the equilibrium structure is made up of chains and rings; the primary mechanisms by…
The aim of this work is to establish the existence of invariant manifolds in complex systems. Considering trajectory curves integral of multiple time scales dynamical systems of dimension two and three (predator-prey models, neuronal…
Machine learning (ML)-accelerated discovery requires large amounts of high-fidelity data to reveal predictive structure-property relationships. For many properties of interest in materials discovery, the challenging nature and high cost of…
Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the way. We tackle this challenge in the difficult case of the…
Pattern forming systems allow for a wealth of states, where wavelengths and orientation of patterns varies and defects disrupt patches of monocrystalline regions. Growth of patterns has long been recognized as a strong selection mechanism.…
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
The advent of advanced crystallographic techniques has shifted structural biology from static, single-conformer models toward probing protein dynamics. Extracting cooperative motions from temporally and spatially averaged electron density…
Amorphous multi-element materials offer unprecedented tunability in composition and properties, yet their rational design remains challenging due to the lack of predictive structure-property relationships and the vast configurational space.…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
Integrative modeling enables structure determination for large macromolecular assemblies by combining data from multiple sources of experiment data with theoretical and computational predictions. Recent advancements in AI-based structure…
Assessing the synthesizability of inorganic materials is a grand challenge for accelerating their discovery using computations. Synthesis of a material is a complex process that depends not only on its thermodynamic stability with respect…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
A model of multicellular systems with several types of cells is developed from the phase field model. The model is presented as a set of partial differential equations of the field variables, each of which expresses the shape of one cell.…
Multi-stage screening pipelines are ubiquitous throughout experimental and computational science. Much of the effort in developing screening pipelines focuses on improving generative methods or surrogate models in an attempt to make each…
Modern software systems are often highly configurable to tailor varied requirements from diverse stakeholders. Understanding the mapping between configurations and the desired performance attributes plays a fundamental role in advancing the…
In this chapter we review recent experimental and theoretical work on various novel superfluid phases in fermion systems, that result from pairing fermions of different species with unequal densities. After briefly reviewing existing…
State machine formalisms equipped with hierarchy and parallelism allow to compactly model complex system behaviours. Such models can then be transformed into executable code or inputs for model-based testing and verification techniques.…
Our knowledge of how individual cells self-organize to form complex multicellular systems is being revolutionized by a data outburst, coming from high-throughput experimental breakthroughs such as single-cell RNA sequencing and spatially…