相关论文: Thermal Isomerization Rates in Retinal Analogues u…
The kinetic process of mechanical amorphization plays a central role in tailoring material properties. Therefore, a quantitative understanding of how this process depends on loading parameters is critical for optimizing mechanical…
Simple homogeneous shear flows of frictionless, deformable particles are studied by particle simulations at large shear rates and for differently soft, deformable particles. The particle stiffness sets a time-scale that can be used to scale…
We propose a new all-optical method to image individual atoms within dense atomic gases. The scheme exploits interaction induced shifts on highly polarizable excited states, which can be spatially resolved via an electromagnetically induced…
Exact results on particle-densities as well as correlators in two models of immobile particles, containing either a single species or else two distinct species, are derived. The models evolve following a descent dynamics through…
We study thermally activated dynamics using functional renormalization within the field theory of randomly pinned elastic systems, a prototype for glasses. It appears through an essentially non-perturbative boundary layer in the running…
Cycling of a metallic glass between ambient and cryogenic temperatures can induce higher-energy states characteristic of glass formation on faster cooling. This rejuvenation, unexpected because it occurs at small macroscopic strains and…
Motivated by gravitational wave observations of binary neutron-star mergers, we study the thermal index of low-density, high-temperature dense matter. We use the virial expansion to account for nuclear interaction effects. We focus on the…
A recent experiment reported for the first time the preparation of a Fermi degenerate gas of polar molecules and observed a suppression of their chemical reaction rate compared to the one expected from a purely classical treatment. While it…
A study of a reacting boundary layer flow with heat transfer at conditions typical for configurations at elevated pressures has been performed using a set of direct numerical simulations. Effects of wall temperatures are investigated,…
Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate…
The ratio of the symmetry energy coefficient to temperature, $a_sym/T$, in Fermi energy heavy ion collisions, has been experimentally extracted as a function of the fragment atomic number using isoscaling parameters and the variance of the…
This work deals with the characterisation and modelling of the curing process and its associated volume changes of an epoxy based thermoset resin. Measurements from differential scanning calorimetry (DSC) define the progress of the chemical…
Routine investigations of plasmonic phenomena at the quantum level present a formidable computational challenge due to the large system sizes and ultrafast timescales involved. This Feature Article highlights the use of density functional…
In this letter we propose a model which explains ultrafast and efficient photoisomerization reactions as driven by transitions between quasistationary states of one dimensional (1D) double well potential of an excited electronic state. This…
Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying…
We compare two calculations of the particle density in the superfluid phase of the classical XY model with a chemical potential $\mu$ in 1+1 dimensions.The first relies on exact blocking formulas from the Tensor Renormalization Group (TRG)…
A new approach is theoretically proposed to study the glass transition of active pharmaceutical ingredients and a glass-forming anisotropic molecular liquid at high pressures. We describe amorphous materials as a fluid of hard spheres.…
Chemical theories involving thermodynamical equilibrium states invariably utilize statistical mechanical equilibrium density distributions. Here, a definition of heat-work transformation termed thermo mechanical coherence is first made, and…
Electrochemical reactions represent essential processes in fundamental chemistry that foster a wide range of applications. Although most electrochemical reactions in bulk substances can be well described by the classical Marcus-Gerischer…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…