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Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…
In this paper we explore the self-assembly patterns in a two dimensional colloidal system using extensive Langevin Dynamics simulations. The pair potential proposed to model the competitive interaction have a short range length scale…
With the increasing development of e-commerce and online services, personalized recommendation systems have become crucial for enhancing user satisfaction and driving business revenue. Traditional sequential recommendation methods that rely…
Designing components that can robustly self-assemble into structures with biological complexity is a grand challenge for material science. Proofreading and error correction is required to improve assembly yield beyond equilibrium limits,…
A challenge in designing self-assembling building blocks is to ensure the target state is both thermodynamically stable and kinetically accessible. These two objectives are known to be typically in competition, but it is not known how to…
In computational design and fabrication, neural networks are becoming important surrogates for bulky forward simulations. A long-standing, intertwined question is that of inverse design: how to compute a design that satisfies a desired…
Self-assembled monolayers of microparticles encoding Archimedean and non-regular tessellations promise unprecedented structure-property relationships for a wide spectrum of applications in fields ranging from optoelectronics to surface…
This paper suggests a [email protected] of composable specification of concurrent programs that permits: (1) verification of program code for a given specification, and (2) composition of the specifications of the components to yield…
In the context of security protocol parallel composition, where messages belonging to different protocols can intersect each other, we introduce a new paradigm: term-based composition (i.e. the composition of message components also known…
We explore the use of templated self-assembly to facilitate the formation of complex target structures made from patchy particles. First, we consider the templating of high-symmetry shell structures around a spherical core particle. We find…
We study the self-assembly behaviour of patchy particles with `protein-like' interactions that can be considered as a minimal model for the assembly of viral capsids and other shell-like protein complexes. We thoroughly explore the…
Shape-morphing structures possess the ability to change their shapes from one state to another, and therefore, offer great potential for a broad range of applications. A typical paradigm of morphing is transforming from an initial…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
Parallel tempering is popular method for allowing MCMC algorithms to properly explore a $d$-dimensional multimodal target density. One problem with traditional power-based parallel tempering for multimodal targets is that the proportion of…
We systematically study the design of simple patchy sphere models that reversibly self-assemble into monodisperse icosahedral clusters. We find that the optimal patch width is a compromise between structural specificity (the patches must be…
Spontaneous self-assembly in molecular systems is a fundamental route to both biological and engineered soft matter. Simple micellisation, emulsion formation, and polymer mixing principles are well understood. However, the principles behind…
Singlet fission has emerged as one of the most exciting phenomena known to improve the efficiencies of different types of solar cells and has found uses in diverse optoelectronic applications. The range of available singlet fission…
In order to optimize a self-assembly reaction, it is essential to understand the factors that govern its pathway. Here, we examine the influence of nucleation pathways in a model system for addressable, multicomponent self-assembly based on…
We present a method that systematically simplifies isotropic interactions designed for targeted self-assembly. The uncertainty principle is used to show that an optimal simplification is achieved by a combination of heat kernel smoothing…
Controlling laser-induced pattern formation remains a long-standing challenge. A key advance was recognising the pivotal role of intrinsic feedback mechanisms in self-organisation, which enabled self-similar patterns with long-range order…