相关论文: Tautomeric equilibrium in condensed phases
The canonically consistent quantum master equation (CCQME) method to treat system-bath dynamics is used to describe intramolecular proton transfer in the thioacetylacetone molecule (TAA, C$_4$H$_6$OS), modeled as an $N$-level quantum system…
The alternative approach to the displacement of gas/liquid equilibrium is developed on the basis of the Clapeyron equation. The phase transition in the system with well-established properties is taken as a reference process to search for…
We employ the multi-configuration time-dependent Hartree method for bosons (MCTDHB) in order to investigate the correlated non-equilibrium quantum dynamics of two bosons confined in two colliding and uniformly accelerated Gaussian wells. As…
Proton-Boron fusion requires extreme ion temperatures and robust confinement, making Spherical Tokamaks (ST) with high-power neutral beam injection primary candidates. In these devices, strong toroidal rotation and the large mass disparity…
Quantum Chromodynamics predicts a phase transition from ordinary hadronic matter to the quark-gluon plasma (QGP) at high temperatures and energy densities, where quarks and gluons (partons) are not confined within hadrons. The QGP is…
We present a thermodynamically consistent mesoscopic model of protein adsorption at liquid-solid interfaces. First describing the equilibrium state under varying protein concentration of the solution and binding conditions, we predict a…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
The properties of excited nuclear matter and the quest for a phase transition which is expected to exist in this system are the subject of intensive investigations. High energy nuclear collisions between finite nuclei which lead to matter…
Exerting a nonequilibrium drive on an otherwise equilibrium Langevin process brings the dynamics out of equilibrium but can also speedup the approach to the Boltzmann steady-state. Transverse forces are a minimal framework to achieve…
The hydrodynamic limit of a discrete kinetic equation is intrinsically connected with the symmetry of the lattices used in construction of a discrete velocity model. On mixed lattices composed of standard lattices the sixth-order (and…
A major goal of many spectroscopic techniques is to provide comprehensive information on the local chemical environment. Electron transfer mediated decay (ETMD) is a sensitive probe of the environment since it is actively involved in this…
Half-space problems in the kinetic theory of gases are of great importance in the study of the asymptotic behavior of solutions of boundary value problems for the Boltzmann equation for small Knudsen numbers. In this work a generally…
A novel mechanism for switching a molecular junction based on a proton transfer reaction triggered by an external electrostatic field is proposed. As a specific example to demonstrate the feasibility of the mechanism, the tautomers…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
Recent results connected to nuclear collision dynamics, from low up to relativistic energies, are reviewed. Heavy ion reactions offer the unique opportunity to probe the complex nuclear many-body dynamics and to explore, in laboratory…
Water is often viewed as a collection of monomers interacting electrostatically with each other. We compare the water proton momentum distributions from recent neutron scattering data with those calculated from two electronic structure…
Solubility and interfacial energy are two fundamental parameters underlying the competitive nucleation of polymorphs. However, solubility measurement of metastable phases comes with a risk of solventmediated transformations which can render…
We investigate the attosecond response of the electronic cloud of a molecular system to an outer-valence ionization. The time needed for the remaining electrons to respond to a sudden perturbation in the electronic structure of the molecule…
Systems of hard nonspherical particles exhibit a variety of stable phases with different degrees of translational and orientational order, including isotropic liquid, solid crystal, rotator and a variety of liquid crystal phases. In this…
Radiationless deactivation channels of 2-thiocytosine in aqueous environment are revisited by means of quantum-chemical simulations of excited-state absorption spectra, and investigations of potential energy surfaces of the chromophore…