Related papers: Digital Alchemy for Materials Design: Colloids and…
Assembly of colloidal particles on fluid interfaces is a promising technique for synthesizing two-dimensional micro-crystalline materials useful in fields as diverse as biomedicine1, materials science2, mineral flotation3 and food…
Material science is an important foundation of modern society development, covering significant areas like chemosynthesis and metamaterials. Click chemistry provides a simple and efficient paradigm for achieving molecular diversity by…
Data-driven, machine learning (ML) models of atomistic interactions are often based on flexible and non-physical functions that can relate nuanced aspects of atomic arrangements into predictions of energies and forces. As a result, these…
Manipulating materials with atomic-scale precision is essential for the development of next-generation material design toolbox. Tremendous efforts have been made to advance the compositional, structural, and spatial accuracy of material…
Colloidal molecules are ideal model systems for mimicking real molecules and can serve as versatile building blocks for the bottom-up self-assembly of flexible and smart materials. While most colloidal molecules are rigid objects, the…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
One of the frontiers of nanotechnology is advancing beyond the periodic self-assembly of materials. Icosahedral quasicrystals, aperiodic in all directions, represent one of the most challenging targets that have yet to be experimentally…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
Electronic nearsightedness is one of the fundamental principles governing the behavior of condensed matter and supporting its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
In this work we show how to maximize absorption of plasmonic nanoparticles in terms of size, geometry and material. For that reason the interaction of nanoparticles with light was decomposed into different effects. We determined that the…
Many materials crystallize in structure types that feature a square-net of atoms. While these compounds can exhibit many different properties, some members of this family are topological materials. Within the square-net-based topological…
Alkali-activated materials and related alternative cementitious systems are sustainable material technologies that have the potential to substantially lower CO$_2$ emissions associated with the construction industry. However, the impact of…
The intricate interplay between colloidal particle shape and precisely engineered interaction potentials has paved the way for the discovery of unprecedented crystal structures in both two and three dimensions. Here, we make use of…
Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are…
Granular and nanoscale materials containing a relatively small number of constituents have been studied to discover how their properties differ from their macroscopic counterparts. These studies are designed to test how far the known…
In this thesis, a computational framework for microstructural modelling of transverse behaviour of heterogeneous materials is presented. The context of this research is part of the broad and active field of Computational Micromechanics,…
We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…
We provide a comprehensive account of the optical, electrical and mechanical properties that emerge from the self-assembly of colloidal nanocrystals or atomically precise nanoclusters into crystalline arrays with long-range order. We…