Related papers: 3-Aminopropanol: polymolecular structures that det…
We analyze two-particle binding factors for the case of \ch{H2} molecule with the help of our original Exact Diagonalization \textit{Ab Intio} (EDABI) approach. Explicitly, we redefine the many-particle covalency and ionicity factors as a…
During the last 3 years, our group has investigated extensively the complexation mechanism between neutral-polyelectrolyte block copolymers with oppositely charged species. These species are surfactant micelles, multivalent counterions and…
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and some properties of water-methanol liquid mixture. The TIP4P/2005 and SPC/E water models are combined with the united atom TraPPE and the…
We show an inequality involving the third largest or second smallest dual eigenvalues of $Q$-polynomial association schemes of class at least three. Also we characterize dual-tight $Q$-polynomial association schemes of class three. Our…
We perform off-lattice, canonical ensemble molecular dynamics simulations of the self-assembly of long segmented copolymers consisting of alternating, tunably attractive and hydrophobic {\em binder} domains, connected by hydrophilic {\em…
This survey focuses on the computational complexity of some of the fundamental decision problems in 3-manifold theory. The article discusses the wide variety of tools that are used to tackle these problems, including normal and almost…
In this paper we will consider the 2-fold symmetric complex hyperbolic triangle groups generated by three complex reflections through angle 2pi/p with p no smaller than 2. We will mainly concentrate on the groups where some elements are…
The structure of nanoclusters is complex to describe due to their noncrystallinity, even though bonding and packing constraints limit the local atomic arrangements to only a few types. A computational scheme is presented to extract…
Interaction between dipolar forces, such as permanent magnets, generally leads to the formation of one-dimensional chains and rings. We investigated whether it was possible to let dipoles self-assemble into three-dimensional structures by…
Studies of axion-like particles (ALPs) commonly focus on a single type of interaction, for example couplings only to photons. Most ALP models however predict correlations between different couplings, which change the phenomenology in…
The generation of nanoscale square and stripe patterns is of major technological importance since they are compatible with industry-standard electronic circuitry. Recently, a blend of diblock copolymer interacting via hydrogen-bonding was…
Three-particle correlators are relevant for, among others, Raman, Hall and non-linear responses. They are also required for the next order of approximations extending dynamical mean-field theory diagrammatically. We present a general…
The nondipole parameters that characterize the angular disribution of the photoelectrons from the 3d subshell of Cs are found to be altered qualitatively by the inclusion of correlation in the form of interchannel coupling between the…
The description of unitary few-boson systems is conceptually simple: only one parameter -- the three-body binding energy -- is required to predict the binding energies of clusters with an arbitrary number of bosons. Whether this correlation…
Axion-like particles (ALPs) are predicted in many extensions of the Standard Model, and their masses can naturally be well below the electroweak scale. In the presence of couplings to electroweak bosons, these particles could be emitted in…
We study the effect of the molecular architecture of amphiphilic star polymers on the shape of aggregates they form in water. Both solute and solvent are considered at a coarse-grained level by means of dissipative particle dynamics…
We consider self-avoiding polymers attached to the tip of an impenetrable probe. The scaling exponents $\gamma_1$ and $\gamma_2$, characterizing the number of configurations for the attachment of the polymer by one end, or at its midpoint,…
Ultracold atoms coupled to optical cavities offer a powerful platform for studying strongly correlated many-body physics. Here, we propose an experimental scheme for creating biatomic molecules via cavity-enhanced photoassociation from an…
Creating materials with structure that is independently controllable at a range of scales requires breaking naturally occurring hierarchies. Breaking these hierarchies can be achieved via the decoupling of building block attributes from…
Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural…