Related papers: Solvent reaction coordinate for an S$_N$2 reaction
A new integrable (2+1)-dimensional nonlocal nonlinear Schr\"odinger equation is proposed. The $N$-soliton solution is given by Gram type determinant. It is found that the localized N-soliton solution has interesting interaction behavior…
Liquid states theories have emerged as a numerically efficient alternative to costly molecular dynamics simulations of electron transfer reactions in solution. In a recent paper [Chem. Sci., 2019, 10, 2130], we introduced the framework to…
Marcus theory is fundamental to describing electron transfer reactions and quantifying their rates, effectively representing the energy surface associated with an electron transfer from the reactant to the product ionic state via parabolas…
In this paper we study a catalytically-activated A + A \to 0 reaction taking place on a one-dimensional regular lattice which is brought in contact with a reservoir of A particles. The A particles have a hard-core and undergo continuous…
Understanding the behavior of biomolecules such as proteins requires understanding the critical influence of the surrounding fluid (solvent) environment--water with mobile salt ions such as sodium. Unfortunately, for many studies, fully…
We present an overview of the reaction coordinate approach to handling strong system-reservoir interactions in quantum thermodynamics. This technique is based on incorporating a collective degree of freedom of the reservoir (the reaction…
Recent advances in machine learning and their applications have lead to the development of diverse structure-property relationship models for crucial chemical properties, and the solvation free energy is one of them. Here, we introduce a…
Reaction barriers are a crucial ingredient for first principles based computational retro-synthesis efforts as well as for comprehensive reactivity assessments throughout chemical compound space. While extensive databases of experimental…
Why reaction rate constants for enzymatic reactions are typically inversely proportional to fractional power exponents of solvent viscosity remains to be already a thirty years old puzzle. Available interpretations of the phenomenon invoke…
The novel dynamical features underlying soliton interactions in coupled nonlinear Schr{\"o}dinger equations, which model multimode wave propagation under varied physical situations in nonlinear optics, are studied. In this paper, by…
A method for study of charge-transfer interactions between solute molecules and solvent based on the comparison of the ratios of spectral shifts of different electronic transitions in solute molecules in chemically inert solvent is…
A symmetrical binary, A+B Lennard-Jones mixture is studied by a combination of semi-grandcanonical Monte Carlo (SGMC) and Molecular Dynamics (MD) methods near a liquid-liquid critical temperature $T_c$. Choosing equal chemical potentials…
Identifying reaction coordinates(RCs) is an active area of research, given the crucial role RCs play in determining the progress of a chemical reaction. The choice of the reaction coordinate is often based on heuristic knowledge. However,…
The manner in which electrolyte solutions respond to electric fields is crucial to understanding the behavior of these systems both at, and away from, equilibrium. The present formulation of linear response theory for such systems is…
Computer simulation studies of aqueous solutions of argon are performed from ambient to supercritical conditions by using a recent polarizable potential model (BSV) and the non polarizable simple point charge extended (SPC/E) model. At…
Ten years ago, Liu and co-workers measured pair-correlated product speed and angular distributions for the OH+CH4/CD4 reactions at the collision energy of ~ 10 kcal/mol [B. Zhang, W. Shiu, J. J. Lin and K. Liu, J. Chem. Phys 122, 131102…
We report the implementation of 4-component spinor relativistic equation-of-motion coupledcluster method within the single- and double- excitation approximation to calculate ionization potential (EOM-CCSD) of molecules. We have applied this…
A detailed quantum analysis of a ionic reaction with a crucial role in the ISM is carried out to generate ab initio reactive cross sections with a quantum method. From them we obtain the corresponding CH+ depletion rates over a broad range…
The strongly interacting system created in ultrarelativistic nuclear collisions behaves almost as an ideal fluid with rich patterns of the velocity field exhibiting strong vortical structure. Vorticity of the fluid, via spin-orbit coupling,…
Second-Harmonic Scatteringh (SHS) experiments provide a unique approach to probe non-centrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells and tissue. A central assumption made in analyzing SHS…