Related papers: Solvent reaction coordinate for an S$_N$2 reaction
Chloronium (H$_2$Cl$^+$) is an important intermediate of Cl-chemistry in space. The accurate knowledge of its collisional properties allows a better interpretation of the corresponding observations in interstellar clouds and therefore a…
Fluid-solid reactions exist in many chemical and metallurgical process industries. Several models describe these reactions such as volume reaction model, grain model, random pore model and nucleation model. These models give two nonlinear…
The quasi-chemical organization of the potential distribution theorem -- molecular quasi-chemical theory (QCT) -- enables practical calculations and also provides a conceptual framework for molecular hydration phenomena. QCT can be viewed…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
This paper is a continuation of a series of studies investigating collisional depolarization of solar molecular lines like those of MgH, CN and C$_2$. It is focused on the case of the solar molecule C$_2$ which exhibits striking scattering…
Molecular dynamics in pure water and aqueous salt solutions remain incompletely understood, partly due to the apparent contradictions between results from different spectroscopic techniques. In this work, we demonstrate, by detailed…
Efficient, accurate, and adaptable implicit solvent models remain a significant challenge in the field of molecular simulation. A recent implicit solvent model, IS-SPA, based on approximating the mean solvent force using the superposition…
Electrolyte solutions play critical role in a vast range of important applications, yet an accurate and scalable method of predicting their properties without fitting to experiment has remained out of reach, despite over a century of…
We study the scaling and coordinate transformation to physically simulate quantum three-body collinear chemical reactions of the type A+BC $\rightarrow$ AB+C by the motion of single ultracold atoms or a weakly interacting Bose-Einstein…
The extension of mixed quantum/classical theory (MQCT) to describe collisional energy transfer is developed for symmetric-top-rotor + linear-rotor system type and is applied to $ \rm ND_3 + \rm D_2 $. State-to-state transition cross…
We study the quantum dynamics of a number of model systems as their coupling constants are changed rapidly across a quantum critical point. The primary motivation is provided by the recent experiments of Greiner et al. (Nature 415, 39…
We present a detailed analysis of the molecular kinetics of CHCl$_3$ in a range of temperatures covering the solid and liquid phases. Using nuclear quadrupolar resonance we determine the relaxation times for the molecular rotations in solid…
First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large…
Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum…
We present a fully dynamical simulation of central nuclear collisions around mid-rapidity at LHC energies. Unlike previous treatments, we simulate all phases of the collision, including the equilibration of the system. For the simulation,…
In the first part of this paper, we propose new optimization-based methods for the computation of preferred (dense, sparse, reversible, detailed and complex balanced) linearly conjugate reaction network structures with mass action dynamics.…
The quantum path integral/classical liquid-state theory of Chandler and co-workers, created to describe an excess electron in solvent, is re-examined for the hydrated electron. The portion that models electron-water density correlations is…
The reaction-coordinate mapping is a useful technique to study complex quantum dissipative dynamics into structured environments. In essence, it aims to mimic the original problem by means of an 'augmented system', which includes a suitably…
We report a study of cold charge-transfer (CT) collisions of Rb atoms with N$_2^+$ and O$_2^+$ ions in the mK regime using a dynamic ion-neutral hybrid trapping experiment. State- and collision-energy- dependent reaction rate coefficients…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…