Related papers: Solvent reaction coordinate for an S$_N$2 reaction
We propose a new and general formalism for elementary chemical reactions where quantum electronic variables are used as reaction coordinates. This formalism is in principle applicable to all kinds of chemical reactions ionic or covalent.…
In this paper, we deal with the existence and concentration of normalized solutions to the supercritical nonlinear Schr\"{o}dinger equation \begin{equation*} \left\{ \begin{array}{l} -\Delta u + V(x) u = \mu_q u + a|u|^q u \quad {\rm…
The reaction between He$^+$ and CH$_3$F forming predominantly CH$_2^+$ and CHF$^+$ has been studied at collision energies $E_{\rm coll}$ between 0 and $k_{\rm B}\cdot 10$~K in a merged-beam apparatus. To avoid heating of the ions by stray…
A system of patchy colloidal particles interacting with a solute that can associate multiple times in any direction is a useful model for patchy colloidal mixtures. Despite the simplicity of the interaction, because of the presence of…
Quantum chemical calculations have been employed to investigate the solvation of lithium cations in ethylene carbonate/propylene carbonate and propylene carbonate/dimethyl carbonate mixed electrolytes. The impact of the presence of the…
A new approach, which is based on the new canonical equations of Hamilton found by us recently, is presented to analytically obtain the approximate solution of the nonlocal nonlinear Schr\"{o}dinger equation (NNLSE). The approximate…
The independent atom and electron model [1] is introduced in a quantum context and associated approximations tentatively estimated. Confrontation of the model to measured ionization and excitation cross sections of small ionic carbon…
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The model, dubbed SCAN-ML, reproduces accurately the potential…
Transport properties of concentrated electrolytes have been analyzed using classical molecular dynamics simulations with the algorithms and parameters typical of simulations describing complex electrokinetic phenomena. The electrical…
We have investigated the chemistry of ${\rm C + H_3^+}$ forming CH$^+$, CH$_2^+$, and CH$_3^+$. These reactions are believed to be some of the key gas-phase astrochemical processes initiating the formation of organic molecules in molecular…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
Atom tunneling in the hydrogen atom transfer reaction of the 2,4,6-tri-tert-butylphenyl radical to 3,5-di-tert-butylneophyl, which has a short but strongly curved reaction path, was investigated using instanton theory. We found the…
Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…
We construct the velocity map images of the proton transfer reaction between helium and molecular hydrogen ions H2+. We perform simulations of imaging experiments at one representative total collision energy taking into account the inherent…
An analytical description of the interface motion of a collapsing nanometer-sized spherical cavity in water is presented by a modification of the Rayleigh-Plesset equation in conjunction with explicit solvent molecular dynamics simulations.…
A novel method for the exact solvability of quantum systems is discussed and used to obtain closed analytical expressions in arbitrary dimensions for the exact solutions of the hydrogenic atom in the external potential $\Delta…
We have developed a method of solving for multi-species chemical reaction flows in non--equilibrium and self--consistently with the hydrodynamic equations in an expanding FLRW universe. The method is based on a backward differencing scheme…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…