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In the field of noncovalent interactions a new paradigm has recently become popular. It stems from the analysis of molecular electrostatic potentials and introduces a label, which has recently attracted enormous attention. The label is…
Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several examples of hybrid framework materials with different structural…
We derive and introduce anisotropic effective pair potentials to coarse-grain solutions of semiflexible rings polymers of various lengths. The system has been recently investigated by means of full monomer-resolved computer simulations,…
Spherically-symmetric atom-centered descriptors of atomic environments have been widely used for constructing potential or free energy surfaces of atomistic and colloidal systems and to characterize local structures using machine learning…
A soft ellipsoid contact potential model for a pair of biaxial ellipsoidal molecules is proposed which considers the configuration dependent energy anisotropy explicitly along with their geometrical aspects. We performed Molecular Dynamics…
A new interlayer force-field for layered hexagonal boron nitride (h-BN) based structures is presented. The force-field contains three terms representing the interlayer attraction due to dispersive interactions, repulsion due to anisotropic…
Charge symmetry in hadronic reactions, either verified or violated, appears to be in some circumstances a mandatory guide for model-independent understanding of the structure and dynamics at play. The recent demonstration of the PEPPo…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
Conjugated polymers are increasingly used as organic mixed ionic-electronic conductors in electrochemical devices for neuromorphic computing, bioelectronics and energy harvesting. The design of efficient applications relies on high…
A compact analytical model is developed for the mobile charge density of polar multiple channel field effect transistors. Two dimensional electron and hole gases can be potentially induced by spontaneous and piezoelectric polarization in…
We develop a bonded-particle model for magneto-elastic rods that unifies large deformations, contact, and long-range magnetic interactions within a single discrete-element framework. The rod is discretized into orientable particles…
Mobile charge in an electrolytic solution can in principle be represented as the divergence of ionic polarization. After adding explicit solvent polarization a finite volume of electrolyte can then be treated as a composite non-uniform…
Polyacetylene, a simple yet fascinating polymer, has been of great interest for its unique electronic properties. However, the role of electronic correlation effects in polyacetylene still has not been explored fully on an ab initio basis.…
We study the conformational behavior of polarizable polymer chain under an external homogeneous electric field within the Flory type self-consistent field theory. We consider the influence of electric field on the polymer coil as well as on…
This work presents a polyelectrolyte (PE) model based on a freely jointed chain (FJC) in which the beads are ionizable and the bonds are rigid. Electrostatic interactions considered are of the short range type up to next-nearest neighbours…
We construct a new noncovalent benchmark dataset 3BXB that combines halogen-bonded bimolecular complexes from the SH250 dataset [Kriz and Rezac, Phys. Chem. Chem. Phys. 2022, 24, 14794] with a third interacting partner, either H$_2$O or…
We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina…
The hydrophobic-polar (HP) model represents proteins as binary strings embedded in lattices, with fold quality measured by an energy score. We prove that the optimal fold energy is not monotonic under concatenation for several standard…
Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a combination of physics-based potentials with machine learning…
Excitation of hybrid modes constituted by different material-supported polaritons is a common way to enhance the near-field radiative energy transport, which has fascinating promise in applications of thermal photonics. Here, we investigate…