相关论文: Reaction Coordinates for Conformational Transition…

Understanding the driving forces behind the nucleation of different polymorphs is of great importance for material sciences and the pharmaceutical industry. This includes understanding the reaction coordinate that governs the nucleation…

For classical discrete system under constant composition, typically reffered to as substitutional alloys, correspondence between interatomic many-body interactions and structure in thermodynamic equilibrium exhibit profound, complicated…

Nonequilibrium phase transitions are notably difficult to analyze because their mechanisms depend on the system's dynamics in a complex way due to the lack of time-reversal symmetry. To complicate matters, the system's steady-state…

The prediction of organic reaction outcomes is a fundamental problem in computational chemistry. Since a reaction may involve hundreds of atoms, fully exploring the space of possible transformations is intractable. The current solution…

Background: Identification of the interactions and regulatory relations between biomolecules play pivotal roles in understanding complex biological systems and the mechanisms underlying diverse biological functions. However, the collection…

This paper presents a computational solution to determine if a chemical reaction network endowed with power-law kinetics (PLK system) has the capacity for multistationarity, i.e., whether there exist positive rate constants such that the…

Linear response theory is a well-established method in physics and chemistry for exploring excitations of many-body systems. In particular, the quasiparticle random-phase approximation (QRPA) provides a powerful microscopic framework by…

Conformational transitions of a single macromolecule of finite size $N$ cannot be described within standard thermodynamic framework. Taking as a basis a simple model of homopolymer exhibiting a coil-globule transition, we show that a…

In many biological situations, a species arriving from a remote source diffuses in a domain confined between two parallel surfaces until it finds a binding partner. Since such a geometric shape falls in between two- and three-dimensional…

In the present work, we calculate the conductance through a single quantum dot weakly coupled to metallic contacts. We use the spin-1/2 Anderson model to describe the quantum dot, while considering a finite Coulomb repulsion. We solve the…

Knowledge conflict arises from discrepancies between information in the context of a large language model (LLM) and the knowledge stored in its parameters. This can hurt performance when using standard decoding techniques, which tend to…

Molecular recognition, which is essential in processing information in biological systems, takes place in a crowded noisy biochemical environment and requires the recognition of a specific target within a background of various similar…

It is well known that the linear-noise approximation (LNA) exactly agrees with the chemical master equation, up to second-order moments, for chemical systems composed of zero and first-order reactions. Here we show that this is also a…

A microscopic calculation of reaction cross sections for nucleon-nucleus scattering has been performed by explicitly coupling the elastic channel to all particle-hole excitations in the target and one-nucleon pickup channels. The…

The molecular polarizability describes the tendency of a molecule to deform or polarize in response to an applied electric field. As such, this quantity governs key intra- and inter-molecular interactions such as induction and dispersion,…

This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformations which may serve as initial geometries for saving time…

We extend the conformal mapping approach elaborated for the radial Diffusion Limited Aggregation model (DLA) to the cylindrical geometry. We introduce in particular a complex function which allows to grow a cylindrical cluster using as…

Whereas collisions between atoms and molecules are largely understood, collisions between two molecules have proven much harder to study. In both experiment and theory, our ability to determine quantum state-resolved bimolecular cross…

The bare nucleon-nucleon interaction is essential for the production of pair correlations in nuclei, but an important contribution also arises from the induced interaction resulting from the exchange of collective vibrations between…

We summarize and to discuss briefly the geometrical practice of modeling attitudes so far popular in treating reaction kinetics of solid-state processes. The model equations existing in the literature have been explored to describe the…