相关论文: Rate constants from instanton theory via a microca…
Rate constants for the potentially important interstellar N(4S) + CH(X2{\Pi}r) reaction have been measured in a continuous supersonic flow reactor over the range 56 K < T < 296 K using the relative rate technique employing both the N(4S) +…
We present an approach using a combination of coupled channel scattering calculations with a machine- learning technique based on Gaussian Process regression to determine the sensitivity of the rate constants for non-adiabatic transitions…
Quantum rate theory encompasses the electron-transfer rate constant concept of electrochemical reactions as a particular setting, besides demonstrating that the electrodynamics of these reactions obey relativistic quantum mechanical rules.…
Formaldehyde (H2CO) is one of the most abundant molecules observed in the icy mantle covering interstellar grains. Studying its evolution can contribute to our understanding of the formation of complex organic molecules in various…
We prove the one-dimensional almost sure invariance principle with essentially optimal rates for slowly (polynomially) mixing deterministic dynamical systems, such as Pomeau-Manneville intermittent maps, with H\"older continuous…
Entropy notions for $\varepsilon$-incremental practical stability and incremental stability of deterministic nonlinear systems under disturbances are introduced. The entropy notions are constructed via a set of points in state space which…
By studying the non-linear effects of overlapping instanton pairs we address difficulties in the identification of instanton distributions when the average instanton size is comparable to the average distance. For the exact charge two…
Within the independent-harmonic-oscillator model for quarks inside a hadron, a rigorous method is presented for the calculation of coupling constants and transition potentials for hadronic decay, as needed in a multi-channel description of…
We investigate the confinement properties in the multi-instanton system, where the size distribution is assumed to be $ \rho^{-5} $ for the large instanton size $ \rho $. We find that the instanton vacuum gives the area law behavior of the…
A general system of n ordinary differential equations coupled with one reaction-diffusion equation, considered in a bounded N-dimensional domain, with no-flux boundary condition is studied in a context of pattern formation. Such initial…
Involvement of the environment is indispensable for establishing the statistical distribution of system. We analyze the statistical distribution of a quantum system coupled strongly with a heat bath. This distribution is determined by…
We study the movement of the living organism in a band form towards the presence of chemical substrates based on a system of partial differential evolution equations. We incorporate Einstein's method of Brownian motion to deduce the…
We present a novel geometric approach for determining the unique structure of a Hamiltonian and establishing an instability criterion for quantum quadratic systems. Our geometric criterion provides insights into the underlying geometric…
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time step possible is limited not by the physical forces but by…
This work provides a geometric approach to the study of bifurcation and rate induced transitions in a class of non-autonomous systems referred to herein as $\textit{asymptotically slow-fast systems}$, which may be viewed as 'intermediate'…
This work analyses the dynamical properties of periodically-driven band models. Focusing on the case of Bose-Einstein condensates, and using a meanfield approach to treat inter-particle collisions, we identify the origin of dynamical…
Turing patterns on unbounded domains have been widely studied in systems of reaction-diffusion equations. However, up to now, they have not been studied for systems of conservation laws. Here, we (i) derive conditions for Turing instability…
We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] to…
The efficiency of water electrolysis in a photoelectrochemical cell is largely limited by the oxygen evolution reaction (OER) at its semiconductor photoanode. Reaction rate constants are key to investigating the slow kinetics of the…
Computing reaction rates in biomolecular systems is a common goal of molecular dynamics simulations. The reactions considered often involve conformational changes in the molecule, either changes in the structure of a protein or the relative…