Related papers: Amazing variational approach to chemical reactions

This paper has been withdrawn by the author(s), due to acceptance of the paper for publication in Physical Chemistry Chemical Physics.

We present a new technique for observing the strange quark matter distillation process based on unlike particle correlations. A simulation is presented based on the scenario of a two-phase thermodynamical evolution model.

We show that the analysis presented in a recent comment by Coll and Ferrando \cite{comment} (qr-qc/0312058) is based on the erroneous assumption that the chemical potential and fractional concentration of a {\it mixture} of perfect fluids…

Linear surprisal analysis is applied to state-to-state experimental results for the H-atom abstraction reaction, H + HI -> H2 + I. Contrary to previously reported results that indicated that the products from this reaction were not well fit…

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These…

This paper extends the application of the stochastic variational method to noncentral interactions. Several examples are presented for three- and four-nucleon systems with realistic nuclear forces. The correlated Gaussians easily cope with…

This paper shows how to build a formal analytical solution for a differential equation of arbitrary order and with variable coefficients. It proofs that the most known approximated solutions for such a problem can be derived from the…

We formulate the large deviations for a class of two scale chemical kinetic processes motivated from biological applications. The result is successfully applied to treat a genetic switching model with positive feedbacks. The corresponding…

We explore a new framework for describing the kinetics of a heterogeneous chemical reaction where two particles of the same chemical species form a reaction product of another chemical species on the surface of a seed particle. Traditional…

We develop an efficient method to calculate probabilities of large deviations from the typical behavior (rare events) in reaction--diffusion systems. The method is based on a semiclassical treatment of underlying "quantum" Hamiltonian,…

Finding representative reaction pathways is necessary for understanding mechanisms of molecular processes, but is considered to be extremely challenging. We propose a new method to construct reaction paths based on mean first-passage times.…

The precise control of complex reactions is critical for biological processes yet our inability to design for specific outcomes limits the development of synthetic analogues. Here, we leverage differentiable simulators to design nontrivial…

The study of chemical reactions in environments under nonequilibrium conditions has been of interest recently in a variety of contexts, including current-induced reactions in molecular junctions and scanning tunneling microscopy…

Computational models in chemistry rely on a number of approximations. The effect of such approximations on observables derived from them is often unpredictable. Therefore, it is challenging to quantify the uncertainty of a computational…

Variational principles play a fundamental role in deriving evolution equations of physics. They are working well in case of nondissipative evolution but for dissipative systems they are not unique, not predictive and not constructive. With…

In this paper we consider a system of three fractional differential equations describing a nonlinear reaction. Our analysis includes both analytical technique and numerical simulation. This allows us to control the efficiency of the…

For a theoretical understanding of the reactivity of complex chemical systems, relative energies of stationary points on potential energy hypersurfaces need to be calculated to high accuracy. Due to the large number of intermediates present…

The inexorable development of ever more powerful laser systems has re-ignited interest in electromagnetic radiation reaction and its significance for the collective behaviour of charged matter interacting with intense electromagnetic…

This article is a response to recent proposals by Pearl and others for a new approach to personalised treatment decisions, in contrast to the traditional one based on statistical decision theory. We argue that this approach is dangerously…

This work employs variational techniques to revisit and expand the construction and analysis of extreme value processes. These techniques permit a novel study of spatial statistics of the location of minimizing events. We develop integral…