Related papers: Solvent reaction coordinate for an S$_N$2 reaction
The atmospheric reaction of H$_2$S with Cl has been reinvestigated to check if, as previously suggested, only explicit dynamical computations can lead to an accurate evaluation of the reaction rate because of strong recrossing effects and…
Finding optimal reaction coordinates and predicting accurate kinetic rates for activated processes are two of the foremost challenges of molecular simulations. We introduce an algorithm that tackles the two problems at once: starting from a…
Globally accurate full-dimensional ground state potential energy surface (PES) for the Cl($^2$P) + XCl $\to$ HCl + Cl($^2$P) reaction, a prototypical heavy-light-heavy abstract reaction, is developed using permutation invariant polynomial…
The second-order nonlinear responses of inviscid chiral fluids near local equilibrium are investigated by applying the chiral kinetic theory (CKT) incorporating side-jump effects. It is shown that the local equilibrium distribution function…
We investigate and provide optimal sets of reaction coordinates for mixed pairs of molecules displaying polar, uniaxial, or spherical symmetry in two and three dimensions. These coordinates are non-redundant, i.e., they implicitly involve…
The role of vibrational excitation of reactants in driving reactions involving polyatomic species has been often studied by means of classical or quasi-classical trajectory simulations. We propose a different approach based on investigation…
We present a collective coordinate approximation to model the dynamics of two interacting nonlinear Schr\"odinger (NLS) solitons. We discuss the accuracy of this approximation by comparing our results to those of the full numerical…
Reaction coordinates are widely used throughout chemical physics to model and understand complex chemical transformations. We introduce a definition of the natural reaction coordinate, suitable for condensed phase and biomolecular systems,…
A new computational model for Sodium Chloride, the NaCl/{\epsilon}, is proposed. The Force Fields employed here for the description of the NaCl is based on a set of radial particle-particle pair potentials involving Lennard-Jones (LJ) and…
We present an exact solution describing equilibrium properties of the catalytically-activated A + A \to 0 reaction taking place on a one-dimensional lattice, where some of the sites possess special "catalytic" properties. The A particles…
The identification of meaningful reaction coordinates plays a key role in the study of complex molecular systems whose essential dynamics is characterized by rare or slow transition events. In a recent publication, precise defining…
A novel kind of shape changing (intensity redistribution) collision with potential application to signal amplification is identified in the integrable $N$-coupled nonlinear Schr{\"o}dinger (CNLS) equations with mixed signs of focusing and…
The nature of the CH2Cl2 neutral/acidic hydrolysis reaction from ambient to supercritical conditions (25 C to 600 C at 246 bar) is explored. Of primary interest is the effect of the changing dielectric behavior of the water solvent over…
Soliton interactions in systems modelled by coupled nonlinear Schroedinger (CNLS) equations and encountered in phenomena such as wave propagation in optical fibers and photorefractive media possess unusual features : shape changing…
A novel polar coordinate lattice Boltzmann kinetic model for detonation phenomena is presented and applied to investigate typical implosion and explosion processes. In this model, the change of discrete distribution function due to local…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode interface. However, the successive nature of charge transfer…
We introduce Coordinate Condensation, a variant of coordinate descent that accelerates physics-based simulation by augmenting local coordinate updates with a Schur-complement-based subspace correction. Recent work by Lan et al. 2025 (JGS2)…
The temperature dependence of the thermal rate constant for the reaction Cl($^2$P) + CH$_4$ $\rightarrow$ CH$_3$ + HCl is calculated using a Gaussian Process machine learning (ML) approach to train on and predict thermal rate constants over…
The temperature dependence of the rate of the reaction CH_4+H \to CH_3+H_2 is studied using classical collision theory with a temperature-dependent effective potential derived from a path integral analysis. Analytical expressions are…