Related papers: Reaction rate calculation with time-dependent inva…
The boundary integral method is extended to derive closed integro-differential equations applicable to computation of the shape and propagation speed of a steadily moving spot and to the analysis of dynamic instabilities in the sharp…
Canonical instanton theory is a widespread approach to describe the dynamics of chemical reactions in low temperature environments when tunneling effects become dominant. It is a semiclassical theory which requires locating classical…
A scheme to compute reactions is described that uses the Slater determinants constructed of oscillator orbitals. Simple linear equations are suggested for this purpose and shown to be efficient in model examples. A universal method to…
We formulate and compute a class of mean-field information dynamics for reaction-diffusion equations. Given a class of nonlinear reaction-diffusion equations and entropy type Lyapunov functionals, we study their gradient flows formulations…
A complete derivation, from first principles, of the reaction-rate formula for a generic reaction taking place in an out of equilibrium quantum-field system is given. It is shown that the formula involves no finite-volume correction. Each…
The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients of the two-channel roaming reaction H + MgH. Both reaction channels, tight and roaming, are explicitly considered. This is a pioneering attempt…
When a chemical reaction is driven by an external field, the transition state that the system must pass through as it changes from reactant to product -for example, an energy barrier- becomes time-dependent. We show that for periodic…
Starting from delay equations that model field retardation effects, we study the origin of runaway modes that appear in the solutions of the classical equations of motion involving the radiation reaction force. When retardation effects are…
The primary emphasis of this work on kinetics is to illustrate the a posteriori approach to applications, where focus on data leads to novel outcomes, rather than the a priori tendencies of applied analysis which imposes constructs on the…
Recent advances in reaction prediction have achieved near-saturated accuracy on standard benchmarks (e.g., USPTO), yet most state-of-the-art models formulate the task as a one-shot mapping from reactants to products, offering limited…
Invariant manifolds of unstable periodic orbits organize the dynamics of chaotic orbits in phase space. They provide insight into the mechanisms of transport and chaotic advection and have important applications in physical situations…
The development of computational models for the numerical simulation of chemically reacting flows operating in the turbulent regime requires the solution of partial differential equations that represent the balance of mass, linear momentum,…
The dynamics of low-dimensional Brownian particles coupled to time-dependent driven anisotropic heavy particles (mesogens) in a uniform bath (solvent) have been described through the use of a variant of the stochastic Langevin equation. The…
A computer program is presented aiming at the calculation of bound and continuum states, reduced transition probabilities, phase-shifts, photo-disintegration cross sections, radiative capture cross sections, and astrophysical S-factors, for…
Spatio-temporal biochemical signaling in a large class of protein-protein interaction networks is well modeled by a reaction-diffusion system. The global existence of the solution to the reaction-diffusion system is determined by the…
For some centuries, first order chemical rate constants were determined mainly by a linear logarithmic plot of reagent concentration terms against time where the initial concentration was required, which is experimentally often a…
Because the de Broglie wavelength of ultracold molecules is very large, the cross sections for collisions of molecules at ultracold temperatures are always computed by the time-independent quantum scattering approach. Here, we report the…
We calculate heat invariants of arbitrary Riemannian manifolds without boundary. Every heat invariant is expressed in terms of powers of the Laplacian and the distance function. Our approach is based on a multi-dimensional generalization of…
As low-thrust space missions increase in prevalence, it is becoming increasingly important to design robust trajectories against unforeseen thruster outages or missed thrust events. Accounting for such events is particularly important in…
Phase invariants are important pieces of information about the atomic structures of crystals. There are several mathematical methods in X-ray crystallography to estimate phase invariants. The multi-wave diffraction phenomenon offers a…