Related papers: Solvent reaction coordinate for an S$_N$2 reaction
Relatively little is known about the dynamics of electron transfer reactions at low collision energy. We present a study of Penning ionization of ground state methyl fluoride molecules by electronically excited neon atoms in the 13…
In the study of rare events in complex systems with many degrees of freedom, a key element is to identify the reaction coordinates of a given process. Over recent years, a number of methods and protocols have been developed to extract the…
Reactive and elastic cross-sections, and rate coefficients, have been calculated for the S(1D)+ D2 (v=0, j=0) reaction using a modified hyperspherical quantum reactive scattering method. The considered collision energy ranges from the…
We study the effect of solvent granularity on the effective force between two charged colloidal particles by computer simulations of the primitive model of strongly asymmetric electrolytes with an explicitly added hard sphere solvent. Apart…
It is shown that using the similarity transformations, a set of three-dimensional p-q nonlinear Schrodinger (NLS) equations with inhomogeneous coefficients can be reduced to one-dimensional stationary NLS equation with constant or varying…
Micellar aqueous solutions of ionic surfactants have been observed to exhibit proton delocalization (the nuclear quantum effect) and to oscillate between a low density (LDL) and a high density (HDL) state of water state at a fixed…
We propose a mixed quantum-classical hydrodynamic framework to model short-time inertial effects in the non-adiabatic evolution of a quantum solute coupled to a classical polar solvent. Drawing upon the work of Burghardt and Bagchi [Chem.…
We study quantum correlations and quantum noise in the soliton collision described by a general two-soliton solution of the nonlinear Schr\"odinger equation, by using the back-propagation method. Our results include the standard case of a…
The solvation model proposed by Fattebert and Gygi [Journal of Computational Chemistry 23, 662 (2002)] and Scherlis et al. [Journal of Chemical Physics 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations…
We apply a recently introduced model for an independent-atom-like calculation of ion-impact electron transfer and ionization cross sections to proton collisions from water, neon, and carbon clusters. The model is based on a geometrical…
The existing quasi-lattice theory for liquid alloys (QLT), which has been extensively used by many researchers, has been modified by incorporating the knowledge of composition and temperature-dependent coordination numbers. The modified QLT…
We present a computational study of static and dynamic linear polarizabilities in solution. We use different theoretical approaches to describe solvent effects, ranging from quantum mechanics/molecular mechanics (QM/MM) to quantum embedding…
In this work we revisit the classic problem of homogeneous nucleation of a liquid droplet in a supersaturated vapor phase. We consider this at different extents of the driving force, which here is the extent of supersaturation, and…
A new database of collisional rate coefficients for transitions between the rotational states of H$_2$O collided with H$_2$ background gas is developed. The goal is to expand over the other existing databases in terms of the rotational…
Simulating water accurately has been a challenge due to the complexity of describing polarization and intermolecular charge transfer. Quantum mechanical (QM) electronic structures provide an accurate description of polarization in response…
The structure of an aqueous solution of sodium chloride at a planar electrode is investigated by integral equation techniques. With the central force water model the aqueous electrolyte is modelled as a mixture of sodium and chloride ions…
In this work, we introduce a flow based machine learning approach, called reaction coordinate (RC) flow, for discovery of low-dimensional kinetic models of molecular systems. The RC flow utilizes a normalizing flow to design the coordinate…
In this work, we demonstrate that Linear Discriminant Analysis (LDA) applied to atomic positions in two different states of a biomolecule produces a good reaction coordinate between those two states. Atomic coordinates of a macromolecule…
I propose a novel approach to balancing equations that is applicable to all chemical-reaction equations; it is readily accessible to students via scientific calculators and basic computer spreadsheets that have a matrix-inversion…
We present a class of nonlinear Schroedinger equations (NLSEs) describing, in the mean field approximation, systems of interacting particles. This class of NLSEs is obtained generalizing expediently the approach proposed in Ref. [G.K. Phys.…