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Accurately evaluating configurational integrals for dense solids remains a central and difficult challenge in the statistical mechanics of condensed systems. Here, we present a novel tensor network approach that reformulates the…
High-entropy alloys (HEAs) have attracted growing attention for their exceptional mechanical and thermal properties arising from complex atomic configurations. In this paper, we propose crystal fractional graph neural network for predicting…
The crystallisation of entangled polymers from their melt is investigated using computer simulation with a coarse-grained model. Using hybrid Monte Carlo simulations enables us to probe the behaviour of long polymer chains. We identify…
Conjugated polymer fibers can be used to manufacture various soft fibrous optoelectronic devices, significantly advancing wearable devices and smart textiles. Recently, conjugated polymer-based fibrous electronic devices have been widely…
The growing interest in the dynamical properties of colloidal suspensions, both in equilibrium and under an external drive such as shear or pressure flow, requires the development of accurate methods to correctly include hydrodynamic…
We perform large scale three-dimensional molecular dynamics simulations of unlinked and unknotted ring polymers diffusing through a background gel, here a three-dimensional cubic lattice. Taking advantage of this architecture, we propose a…
A hierarchical (triple scale) simulation methodology is presented for the prediction of the dynamical and rheological properties of high molecular weight entangled polymer melts. The methodology consists of atomistic, moderately…
We present a systematic theoretical study on the structural and electronic properties of twisted trilayer transition metal dichalcogenide (TMD) WSe$_2$, where two independent moir\'e patterns form between adjacent layers. Using a continuum…
The molecular dynamics simulations were used to obtain the radius of gyration of real ring polymer chains with different topological structures consisting of 360 monomers. We focus on the entropic force which is exerted by a dilute solution…
Modern approaches to the search of Relative and Global minima of potential energy function of Biomacromolecular structures include techniques of combinatorial optimization like the study of Steiner Points and Steiner Trees. These methods…
In this contribution a magnetoactive elastomer (MAE) of mixed content, i.e., a polymer matrix filled with a mixture of magnetically soft and magnetically hard spherical particles, is considered. The object we focus at is an elementary unit…
We explore a few-fermion mixture consisting of two components which are repulsively interacting and confined in a one-dimensional harmonic trap. Different scenarios of population imbalance ranging from the completely imbalanced case where…
Alchemical binding free energy (BFE) calculations offer an efficient and thermodynamically rigorous approach to in silico binding affinity predictions. As a result of decades of methodological improvements and recent advances in computer…
Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
To understand cell migration, it is crucial to gain knowledge on how cells exert and integrate forces on/from their environment. A quantity of prime interest for biophysicists interested in cell movements modeling is the intracellular…
We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational…
We present a method of calculation of the effective magnetic permeability of magnonic metamaterials containing periodically arranged magnetic inclusions of arbitrary shapes. The spectrum of spin wave modes confined in the inclusions is…
Controlling structural transitions between molecular configurations is crucial for advancing functional molecular electronics. While reversible switching of bistable two-state molecules has been achieved, creating molecular systems that can…
Condensates of active particles such as cells form almost-crystalline lattices which play a central role in many biological systems. Typically, their properties have been determined merely by analogy to the rather trivial one-dimensional…