Related papers: Solvent reaction coordinate for an S$_N$2 reaction
We develop a numerical formulation to calculate the classical motion of charges in strong electromagnetic fields, such as those occurring in high-intensity laser beams. By reformulating the dynamics in terms of SL(2,C) matrices representing…
We give a new proof of the scattering below the ground state energy level for a class of nonlinear Schr\"odinger equations (NLS) with mass-energy intercritical competing nonlinearities. Specifically, the NLS has a focusing leading order…
We present a family of alchemical perturbation potentials that enable the calculation of hydration free energies of small to medium-sized molecules in a concerted single alchemical coupling step instead of the commonly used sequence of two…
We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modeled on the level of the lattice-Boltzmann method while the…
The shrinking core model describes the reaction of a spherical solid particle with a surrounding fluid. In this work, we revisit the SCM by deriving it from the underlying physical processes and performing a careful non-dimensionalisation,…
We demonstrate that with two small modifications, the popular dielectric continuum model is capable of predicting, with high accuracy, ion solvation thermodynamics in numerous polar solvents, and ion solvation free energies in…
We present an analytically solvable model based on the blast-wave picture of heavy-ion collisions with flow-momentum correspondence. It can describe the key features of spin polarizations in heavy-ion collisions. With the analytical…
Intermolecular correlations in liquid acetonitrile (CH3CN) have been revisited by calculating orientational correlation functions. In the present approach, hydrogen atoms are included, so that a concept applicable for molecules of (nearly)…
The correlation functions of an ionic fluid with charge and size asymmetry are studied within the framework of the random phase approximation. The results obtained for the charge-charge correlation function demonstrate that the…
A recent experiment driving colloids electromagnetically, by B\'erut et al. [2014 Europhys. Lett. 107, 60004], is an ideal paradigm for illustrating a linear response theory for nonequilibrium overdamped systems including hydrodynamic…
We review recent results for electromagnetic reactions and related sum rules in light and medium-mass nuclei obtained from coupled-cluster theory. In particular, we highlight our recent computations of the photodisintegration cross section…
Reaction paths and probabilities are inferred, in a usual Monte Carlo or Molecular Dynamic simulation, directly from the evolution of the positions of the particles. The process becomes time-consuming in many interesting cases in which the…
Atomic nuclei are composite systems, and they may be dynamically excited during nuclear reactions. Such excitations are not only relevant to inelastic scattering but they also affect other reaction processes such as elastic scattering and…
In molecular simulations, machine-learning force fields can achieve ab initio accuracy at a lower cost but remain limited in the explicit modeling of electrons. In this work, we develop an electron-aware machine-learning force field, in…
The introduction of gases like nitrogen or neon for cooling the edge region of magnetically confined fusion plasmas has triggered a renewed interest in state selective cross sections necessary for plasma diagnostics by means of charge…
The inclusion of charging and spin-exchange interactions within the Universal Hamiltonian description of quantum dots is challenging as it leads to a non-Abelian action. Here we present an {\it exact} analytical solution of the probem, in…
We study the spin-dependent stereodynamics of the S + H2 -> SH + H reaction using full-dimensional quantum dynamics calculations with zero total nuclear angular momentum along the triplet 3A" states and singlet 1A' states. We find that the…
We demonstrate the control of $^4$He(2$^3$S$_1$)-$^7$Li(2$^2$S$_{1/2}$) chemi-ionization reactions by all-optical electron-spin-state preparation of both atomic species prior to the collision process. Our results demonstrate that…
In this work, we extend selected configuration interaction (SCI) methods beyond energies and expectation values by introducing a linear response (LR) framework for molecular response properties. Existing SCI approaches are capable of…
Effective dynamics using conditional expectation was proposed in [F. Legoll and T. Leli\`evre, Nonlinearity, 2010] to approximate the essential dynamics of high-dimensional diffusion processes along a given reaction coordinate. The…