Related papers: Tautomeric equilibrium in condensed phases
Tautomerization is a fast chemical reaction where structures of the reactants differ only in the position of a proton and a double bond. Tautomerization often occurs in natural substances and is a fundamental process in organic- and…
Attosecond chemistry involves developing strategies to manipulate electronic coherent waves in molecules, which can influence the outcome of photoinduced reactions. While recent progress in this field calls for investigations of…
We study the dynamics of condensation of the inclusion process on a one-dimensional periodic lattice in the thermodynamic limit, generalising recent results on finite lattices for symmetric dynamics. Our main focus is on totally asymmetric…
The non-equilibrium high-speed compressible flows present wealthy applications in engineering and science. With the deepening of Thermodynamic Non-Equilibrium (TNE), higher-order non-conserved kinetic moments of the distribution function…
The process of protons transport in molecular water chains is of fundamental interest for many biological systems. Although many features of such systems can be analyzed using large-scale computational modeling, other features are better…
Relativistic hydrodynamics has been quite successful in explaining the collective behaviour of the QCD matter produced in high energy heavy-ion collisions at RHIC and LHC. We briefly review the latest developments in the hydrodynamical…
The observation of fluid-like behavior in nucleus-nucleus, proton-nucleus and high-multiplicity proton-proton collisions motivates systematic studies of how different measurements approach their fluid-dynamic limit. We have developed…
The physical behavior of glass-forming liquids presents complex features of both dynamic and thermodynamic nature. Some studies indicate the presence of thermodynamic anomalies and of crossovers in the dynamic properties, but their origin…
The spectroscopy and structural dynamics of a deep eutectic mixture (KSCN/acetamide) with varying water content is investigated from 2D IR (with the C-N stretch vibration of the SCN$^-$ anions as the reporter) and THz spectroscopy.…
The consistent description of kinetic and hydrodynamic processes is applied to the study of ion transport processes in the ionic solution-porous medium system. A system of equations is obtained for the nonequilibrium single-ion distribution…
Photo-ionization induced ultrafast electron dynamics is considered as a precursor to the slower nuclear dynamics associated with molecular dissociation. Here, using ab initio multielectron wave-packet propagation method, we study the…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…
The experimental observation of collective behaviour in proton-proton and proton-nucleus collisions poses a fundamental theoretical question regarding the proper characterization of the initial state underlying hydrodynamic evolution. While…
We investigate the effects of pre-hydrodynamic evolution on final-state observables in heavy-ion collisions using state-of-the art event simulations coupled to different pre-hydrodynamic scenarios, which include the recently-developed…
Quark-gluon dynamics within protons and high-energy radiation phenomena in the universe are typically regarded as two entirely distinct fields. This paper aims to demonstrate that gluon condensation (GC) may serve as a direct bridge between…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
The dynamics of dry active matter have implications for a diverse collection of biological phenomena spanning a range of length and time scales, such as animal flocking, cell tissue dynamics, and swarming of inserts and bacteria. Uniting…
Controlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and pesticide industries. However, its theoretical description is extremely challenging, due to the associated long timescales ($ > 1 \, \mu s$). We…
A high statistics measurement of the pp --> ppeta reaction at an excess energy of Q = 15.5 MeV has been performed at the internal beam facility COSY-11. The stochastically cooled proton beam and the used detection system allowed to…
We discuss applications of statistical-mechanical lattice-gas models to study static and dynamic aspects of electrochemical adsorption. The strategy developed to describe specific systems includes microscopic model formulation, calculation…