Related papers: The structure of thin boron nanowires predicted us…
The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…
The design of periodic nanostructures allows to tailor the transport of photons, phonons, and matter waves for specific applications. Recent years have seen a further expansion of this field by engineering topological properties. However,…
In this paper we review the theory of silicon nanowires. We focus on nanowires with diameters below 10 nm, where quantum effects become important and the properties diverge significantly from those of bulk silicon. These wires can be…
Many recent exciting discoveries have revealed the versatility of RNAs and their importance in a variety of cellular functions which are strongly coupled to RNA structures. To understand the functions of RNAs, some structure prediction…
Among an infinite number of possible folds, nature has chosen only about 1000 distinct folds to form protein structures. Theoretical studies suggest that selected folds are intrinsically more designable than others; these selected folds are…
A nanorod structure has been observed on the Ho/Ge(111) surface using scanning tunneling microscopy (STM). The rods do not require patterning of the surface or defects such as step edges in order to grow as is the case for nanorods on…
Boron forms compounds with nearly all metals, with notable exception of copper and other group IB and IIB elements. Here, we report an unexpected discovery of ordered copper boride grown epitaxially on Cu(111) under ultrahigh vacuum.…
Protein structure prediction can be shown to be an NP-hard problem; the number of conformations grows exponentially with the number of residues. The native conformations of proteins occupy a very small subset of these, hence an exploratory,…
Binary Neural Networks (BNNs), known to be one among the effectively compact network architectures, have achieved great outcomes in the visual tasks. Designing efficient binary architectures is not trivial due to the binary nature of the…
Boron is the fifth element in the periodic table and possesses rich chemistry second only to carbon. A striking feature of boron is that B12 icosahedral cages occur as the building blocks in bulk boron and many boron compounds. This is in…
Carbon nanoscrolls (CNSs) are structures formed by rolling up graphene layers into a papyruslike shape. CNNs have been experimentally produced by different groups. Boron nitride nanoscrolls (BNNSs) are similar structures using boron nitride…
In this paper, we consider the problem of exploring structural regularities of networks by dividing the nodes of a network into groups such that the members of each group have similar patterns of connections to other groups. Specifically,…
Crystal structure prediction has traditionally relied on prototype-based seeding, approaches that often bias sampling toward known low-energy basins and overlook metastable polymorphs with unconventional symmetries. Here, we introduce…
Twisted moir\'e supercells, which can be approximated as a combination of sliding bilayers and constitute various topologically nontrivial polarization patterns, attract extensive attention recently. However, because of the excessive size…
Carbon nanotubes are often seen as the only alternative technology to silicon transistors. While they are the most likely short-term one, other longer-term alternatives should be studied as well. While contemplating biological neurons as an…
Two-dimensional materials on metallic surfaces or stacked one on top of the other can form a variety of moir\'e superstructures depending on the possible parameter and symmetry mismatch and misorientation angle. In most cases, such as…
A series of experiments has identified mechanisms of carbon nano- and micro-structure formation at room temperature, without catalyst and in the environment of immiscible metallic surroundings. The structures include threaded nano fibres,…
Most recently, boron-graphdiyne, a {\pi}-conjugated two-dimensional (2D) structure made from merely sp carbon skeleton connected with boron atoms was successfully experimentally realized through a bottom-to-up synthetic strategy. Motivated…
We simulate boron on Pb(110) surface by using ab initio evolutionary methodology. Interestingly, the two-dimensional (2D) Dirac Pmmn boron can be formed because of good lattice matching. Unexpectedly, by increasing the thickness of 2D…
We have developed a method for prediction of the hardest crystal structures in a given chemical system. It is based on the evolutionary algorithm USPEX (Universal Structure Prediction: Evolutionary Xtallography) and electronegativity-based…