Related papers: Identifying Reaction Pathways in Phase Space via A…
The interplay between topological phases of matter and dissipative baths constitutes an emergent research topic with links to condensed matter, photonic crystals, cold atomic gases and quantum information. While recent studies suggest that…
We discuss the reconstruction of low-energy nuclear reaction kinematics from charged-particle tracks in solenoidal spectrometers working in Active Target Time Projection Chamber mode. In this operation mode, reaction products are tracked…
In chemical or physical reaction dynamics, it is essential to distinguish precisely between reactants and products for all time. This task is especially demanding in time-dependent or driven systems because therein the dividing surface (DS)…
We introduce a vector-based interpretation of the chemical bond within the quantum theory of atoms in molecules (QTAIM), the bond-path framework set $\mathbb{B} = \{p, q, r\}$, to follow variations in the 3-D morphology of all bonds for the…
In this paper, a boundary scheme is proposed for the two-dimensional five-velocity (D2Q5) lattice Boltzmann method with heterogeneous surface reaction, in which the unknown distribution function is determined locally based on the kinetic…
A lot of progress has been made in recent times for simulating accurately the ground state energy of small molecules and their potential energy surface, using quantum-classical hybrid computing architecture. While these single point energy…
The Kramers-Kronig (KK) algorithm, useful for retrieving the phase of a spectrum based on the known spectral amplitude, is applied to reconstruct the impulse response of a diffusive medium. It is demonstrated by a simulation of a 1D…
Ring-polymer molecular dynamics (RPMD) has become a popular method for describing chemical reactions due to its ability to simultaneously capture tunneling, zero-point energy, anharmonicity and recrossing. Here we highlight that despite its…
A major challenge in nonadiabatic molecular dynamics is to automatically and objectively identify the key reaction coordinates that drive molecules toward distinct excited-state decay channels. Traditional manual analyses are inefficient…
We investigate non-equilibrium phase transitions for driven atomic ensembles, interacting with a cavity mode, coupled to a Markovian dissipative bath. In the thermodynamic limit and at low-frequencies, we show that the distribution function…
We use Langevin dynamics simulations to study dynamical behaviour of a dense planar layer of active semi-flexible filaments. Using the strength of active force and the thermal persistence length as parameters, we map a detailed phase…
Reactions forming a pathway can be rewritten by making explicit the different molecular components involved in them. A molecular component represents a biological entity (e.g. a protein) in all its states (free, bound, degraded, etc.). In…
This tutorial serves as an introduction to recently developed non-asymptotic methods in the theory of -- mainly linear -- system identification. We emphasize tools we deem particularly useful for a range of problems in this domain, such as…
We have developed and tested an experimental technique for the measurement of low-energy (p,n) reactions in inverse kinematics relevant to nuclear astrophysics. The proposed setup is located at the ReA3 facility at the National…
While there are many well-known and extensively tested results involving diffusion-limited binary reactions, reactions involving subdiffusive reactant species are far less understood. Subdiffusive motion is characterized by a mean square…
The current biochemical information processing systems behave in a predetermined manner because all features are defined during the design phase. To make such unconventional computing systems reusable and programmable for biomedical…
The multiple range random walk algorithm recently proposed by Wang and Landau [Phys. Rev. Lett. 86, 2050 (2001)] is adapted to the computation of free energy profiles for molecular systems along reaction coordinates. More generally, we show…
We present two approaches for describing chemical reactions taking place in fluid phase. The first method mirrors the usual derivation of the hydrodynamic equations of motion by relating conserved---or to account for chemical reactions,…
We investigate the performance of parallel and adaptive quantum channel discrimination strategies for a finite number of channel uses. It has recently been shown that, in the asymmetric setting with asymptotically vanishing type I error…
Under mass-action kinetics, biochemical reaction networks give rise to polynomial autonomous dynamical systems whose parameters are often difficult to estimate. We deal in this paper with the problem of identifying the kinetic parameters of…