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We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
While there has been a lot of research recently on robots in household environments, at the present time, most robots in existence can be found on shop floors, and most interactions between humans and robots happen there. ``Collaborative…
We numerically study a simple fluid composed of particles having a hard-core repulsion, complemented by two short-ranged attractive (sticky) spots at the particle poles, which provides a simple model for equilibrium polymerization of linear…
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…
The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statistical machine learning models to describe and extract…
We present results of Monte Carlo study of the monomer-monomer correlation functions, static structure factor and asphericity characteristics of a single homopolymer in the coil and globular states for three distinct architectures of the…
We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ``slabs" with periodic boundary conditions (PBCs) and non-periodic…
We propose a new strategy for robust high-quality self-assembly of non-trivial periodic structures out of patchy particles, and investigate it with Brownian Dynamics (BD) simulations. Its first element is the use of specific patch-patch and…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
We present a detailed analysis of coherence creation in a four level double lambda-like atomic system using a train of ultra-short few-cycle Gaussian pulses. The effect of the Doppler broadening has been analyzed. It is possible to create…
Irregular conformal block is an important tool to study a new type of conformal theories, which can be constructed as the colliding limit of the regular conformal block. The irregular conformal block is realized as the $\beta$-deformed…
In this work, we develop a framework for atomistic modeling of electronic polarizability to predict the Raman spectra of hydrogen-bonded clusters and liquids from molecular dynamics (MD) simulations. The total polarizability of the system…
We study robot construction problems where multiple autonomous robots rearrange stacks of prefabricated blocks to build stable structures. These problems are challenging due to ramifications of actions, true concurrency, and requirements of…
In this study, a new alternative model algorithm has been proposed for assembling amorphous structures, unifying the bosonic paradigm applicable at low temperatures with crystalline models relevant at room and higher temperatures. Physical…
Given an algorithm the quality of the output largely depends on a proper specification of the input parameters. A lot of work has been done to analyze tasks related to using a fixed model [25] and finding a good set of inputs. In this paper…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
Plasticisers (PLs) are small additives commonly incorporated into polymer composites to enhance processability and improve mechanical properties. Their effectiveness depends heavily on their miscibility within the polymer melt, yet…
Polymorphism, the ability of a compound to crystallize in multiple distinct structures, plays a vital role in determining the physical, chemical, and functional properties of materials. Accurate identification and prediction of polymorphic…
We develop a parallel algorithm that calculates the exact partition function of a lattice polymer, by enumerating the number of conformations for each energy level. An efficient parallelization of the calculation is achieved by classifying…
The effective quasistatic conductivity of composite polymeric electrolytes is studied in terms of a hard-core--penetrable-layer model. Used to incorporate the interface phenomena (such as amorphization of the polymer matrix around filler…