Related papers: Commutative Algebra Modeling in Materials Science …
Crystal graph neural networks are widely applicable in modeling experimentally synthesized compounds and hypothetical materials with unknown synthesizability. In contrast, structure-agnostic predictive algorithms allow exploring previously…
Thermal batteries based on a reversible adsorption-desorption of a working fluid rather than the conventional vapor compression is a promising alternative to exploit waste thermal energy for heat reallocation. In this context, there is an…
Magnetic order is a fundamental property of materials, governing collective behavior and enabling a broad range of functionalities. Yet magnetic structure remains difficult to determine: experiments are costly and specialized, while…
Combinatorial counting problems pervade artificial intelligence, statistics, and discrete mathematics. Whether the task is enumerating subsets, multisets, permutations, partitions, or compositions under structural and arithmetic…
We define the completion of an associative algebra $A$ in a set $M=\{M_1,\dots,M_r\}$ of $r$ right $A$-modules in such a way that if $\mathfrak a\subseteq A$ is an ideal in a commutative ring $A$ the completion $A$ in the (right) module…
Classically, the mechanical response of materials is described through constitutive models, often in the form of constrained ordinary differential equations. These models have a very limited number of parameters, yet, they are extremely…
We introduce and investigate the concept of Stratified Algebra, a new algebraic framework equipped with a layer-based structure on a vector space. We formalize a set of axioms governing intra-layer and inter-layer interactions, study their…
Coordination polymerization leads to various metal-organic frameworks (MOFs) in which symmetrical metal nodes exposed to nano voids lead to unique physical properties and chemical functionalities. One of the challenges towards their…
Several studies have been recently reported in the literature on sorption properties of MOFs with a number of organic sorbates, such as ethanol and methanol. Surprisingly, still few studies have been reported on water sorbate despite its…
High-throughput density-functional calculations of solids are extremely time consuming. As an alternative, we here propose a machine learning approach for the fast prediction of solid-state properties. To achieve this, LSDA calculations are…
Deep learning is changing many areas in molecular physics, and it has shown great potential to deliver new solutions to challenging molecular modeling problems. Along with this trend arises the increasing demand of expressive and versatile…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
We study the energetic stability and structural features of bimetallic metal-organic frameworks. Such heterometallic MOFs, which can result from partial substitutions between two types of cations, can have specific physical or chemical…
In various subjects including mathematics, one can hope to use mathematical thinking well when the right kinds of algebraic structure to consider can be discovered or spotted. Therefore, it would help to understand kinds of algebraic…
A modular fusion category C allows one to define projective representations of the mapping class groups of closed surfaces of any genus. We show that if all these representations are irreducible, then C has a unique Morita-class of simple…
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…
Classical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule density profiles. Whereas the statistical-mechanical framework…
Conjugated organic molecules play a central role in a wide range of optoelectronic devices, including organic light-emitting diodes, organic field-effect transistors, and organic solar cells. A major bottleneck in the computational design…
Recent years have seen a large increase in the number of reported framework materials, including the nowadays-ubiquitous metal-organic frameworks (MOFs). Many of these materials show flexibility and stimuli-responsiveness, i.e. their…
An increasing variety of crystal structures has been observed in soft condensed matter over the past two decades, surpassing most expectations for the diversity of arrangements accessible through classical driving forces. Here, we survey…