相关论文: Geometrically-frustrated interactions drive struct…

DNA-functionalized particles have great potential for the design of complex self-assembled materials. The major hurdle in realizing crystal structures from DNA-functionalized particles is expected to be kinetic barriers that trap the system…

We study the properties of heavy quarks as probes of strongly coupled plasmas with and without chemical potential by means of the gauge/gravity (AdS/CFT) duality. We compute the screening distance of a heavy quark-antiquark pair, its free…

We review two different theoretical approaches to the strong interaction dynamics at the early times immediately following heavy ion collisions. One approach is based on small-coupling physics of the Color Glass Condensate (CGC). The other…

We discuss in detail properties of trapped atomic condensates with anisotropic dipole interactions. A practical procedure for constructing anisotropic low energy pseudo potentials is proposed and justified by the agreement with results of…

We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on…

Frequency modulation (FM) Atomic Force Microscopy (AFM) with metal tips functionalized with a CO molecule at the tip apex has provided access to the internal structure of molecules with totally unprecedented resolution. We propose a model…

Experiments with cold ion-atom mixtures have recently opened the way for the production and application of ultracold molecular ions. Here, in a comparative study, we theoretically investigate ground and several excited electronic states and…

The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…

Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…

We model Lagrangian lateral mixing and transport of passive scalars in meandering oceanic jet currents by two-dimensional advection equations with a kinematic stream function with a time-dependent amplitude of a meander imposed. The…

We implemented a coarse-graining procedure to construct mesoscopic models of complex molecules. The final aim is to obtain better results on properties depending on slow modes of the molecules. Therefore the number of particles considered…

Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…

We study the structural and mechanical properties of nanoporous (NP) carbon materials by extensive atomistic machine-learning (ML) driven molecular dynamics (MD) simulations. To this end, we retrain a ML Gaussian approximation potential…

We proved earlier that in the strained monoatomic chains with Lennard-Jones potential there can exist an equilibrium static bi-structure, which corresponds to N - 1 equal short interatomic bonds and one long bond with inversion in its…

We study quasi-freestanding bilayer graphene on silicon carbide intercalated by calcium. The intercalation, and subsequent changes to the system, were investigated by low-energy electron diffraction, angle-resolved photoemission…

Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed…

Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanisms at the migrating interface during solid-solid phase…

Studying the conformations involved in the dimerization of cadherins is highly relevant to understand the development of tissue and its failure, which is associated with tumors and metastases. Experimental techniques, like X-ray…

The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…