Related papers: Solvent reaction coordinate for an S$_N$2 reaction
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
Calculations are performed for electron collision with the methylene molecular ion CH$_2^+$ in its bent equilibrium geometry, with the goal to obtain cross sections for electron impact excitation and dissociation. The polyatomic version of…
The quantum normal form approach to quantum transition state theory is used to compute the cumulative reaction probability for collinear exchange reactions. It is shown that for heavy atom systems like the nitrogen exchange reaction the…
The association and dissociation of ion pairs in water are fundamental to physical chemistry, yet their reaction coordinates are complex, involving not only interionic distance but also solvent-mediated hydration structures. These processes…
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…
We present the exact bright one-soliton and two-soliton solutions of the integrable three coupled nonlinear Schroedinger equations (3-CNLS) by using the Hirota method, and then obtain them for the general $N$-coupled nonlinear Schroedinger…
Understanding the underlying mechanism of crystal nucleation during solidification is a fundamental aspect in the prediction and control of materials properties. Classical nucleation theory (CNT) assumes that homogeneous nucleation occurs…
A dielectric model of electrostatic solvation is applied to describe potentials of mean force in water along reaction paths for: a) formation of a sodium chloride ion pair; b) the symmetric SN2 exchange of chloride in methylchloride; and c)…
We calculate the ion and composition distributions around colloid particles in an aqueous mixture, accounting for preferential adsorption, electrostatic interaction, selective solvation among ions and polar molecules, and…
A new approach is described to the evaluation of the S-matrix in three-dimensional atom-diatom reactive quantum scattering theory. The theory is developed based on natural collision coordinates where progress along the reaction coordinate…
We report the results of quantum scattering calculations for the O($^3$P)+H$_2$ reaction for a range of collision energies from 0.4 to 4.4 eV, important for astrophysical and atmospheric processes. The total and state-to-state reactive…
The application of an external, oriented electric field has emerged as an attractive technique for manipulating chemical reactions. Because most applications occur in solution, a theory of electric field catalysis requires treatment of the…
The Nonlinear Schr\"odinger (NLS) equation is widely used in everywhere of natural science. Various nonlinear excitations of the NLS equation have been found by many methods. However, except for the soliton-soliton interactions, it is very…
We revise the rates of reactions CH + S -> CS + H and C_2 + S -> CS + C, important CS formation routes in dark and diffuse warm gas. We performed ab initio calculations to characterize the main features of all the electronic states…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
The response of polar solvents to ions and polar molecules dictates many fundamental molecular processes. To understand such electrostatically-driven solvation processes, one ideally would probe the dielectric response of a solvent to an…
We present static and dynamic properties of molecular correlation functions S_{lmn,l'm'n'}(q,t) in a simulated supercooled liquid of water molecules, as a preliminary effort in the direction of solving the molecular mode coupling theory…
New solutions of 3+1D covariant kinetic theory are presented for nuclear collisions in the energy domain Ecm ~ 200 AGeV. They are obtained using MPC, a new Monte-Carlo parton transport technique that employs very high parton subdivision…
We present exact analytical solutions for charge transfer reactions between two arbitrarily charged hard dielectric spheres. These solutions, and the corresponding exact ones for sphere-sphere interaction energies, include sums that…
Three different numerical techniques for solving a coupled channel Schroedinger equation are compared. This benchmark equation, which describes the collision between two ultracold atoms, consists of two channels, each containing the same…