相关论文: Thermal Isomerization Rates in Retinal Analogues u…
We consider the rate of transition for a particle between two metastable states coupled to a thermal environment for various magnitudes of the coupling strength, using the recently proposed infrequent metadynamics approach (Tiwary and…
We apply Thermostatted Ring Polymer Molecular Dynamics (TRPMD), a recently-proposed approximate quantum dynamics method, to the computation of thermal reaction rates. Its short-time Transition-State Theory (TST) limit is identical to…
We propose to control the retinal photoisomerization yield through the back-action dynamics imparted by a nonselective optical measurement of the molecular electronic state. This incoherent effect is easier to implement than comparable…
A major advance in density-matrix renormalization group (DMRG) calculations has been achieved by the invention of highly efficient DMRG techniques for the simulation of real-time dynamics of strongly correlated quantum systems in one…
Beyond the dielectric continuum description initiated by Marcus theory, the nowadays standard theoretical approach to study electron transfer (ET) reactions in solution or at interfaces is to use classical force field or ab initio Molecular…
Dynamics of large complex systems, such as relaxation towards equilibrium in classical statistical mechanics, often obeys a master equation. The equation significantly simplifies the complexities but describes essential information of…
This paper provides a study and discussion of earlier as well as novel more efficient schemes for the precise evaluation of finite-temperature response functions of strongly correlated quantum systems in the framework of the time-dependent…
Phase transformations are widely studied using continuous-heating experiments. In isothermal studies, their kinetics are often described using the Johnson-Mehl-Avrami-Kolmogorov (JMAK) rate equation. For continuous-heating studies, the same…
Differing reaction rates of long-lived nuclear states can force the level occupations out of thermal equilibrium, causing calculations of overall rates which rely on thermal equilibrium to be inaccurate. Therefore, nucleosynthesis…
Ring-polymer molecular dynamics (RPMD) has become a popular method for describing chemical reactions due to its ability to simultaneously capture tunneling, zero-point energy, anharmonicity and recrossing. Here we highlight that despite its…
Chemical transformations depend not only on the identities of the reacting species but also on the catalytic, environmental, and intermediate conditions under which they occur. Classical binary reaction formalisms usually treat such…
This work describes the formalism for estimating thermonuclear reaction rates for astrophysical applications, emphasizing modern statistical approaches such as Monte-Carlo sampling and Bayesian models. We discuss related topics including…
Considering applications to relativistic heavy-ion collisions, we develop a rapidity-dependent thermal model that includes thermal smearing effect and longitudinal boost. We calibrate the model with thermal yields obtained from a multistage…
Hadronic transport approaches based on an effective solution of the relativistic Boltzmann equation are widely applied for the dynamical description of heavy ion reactions at low beam energies. At high densities, the assumption of binary…
The structural relaxation, potential energy states, and mechanical properties of a model glass subjected to thermal cycling are investigated using molecular dynamics simulations. We study a non-additive binary mixture which is annealed with…
Chemical reactions at ultracold temperature provide an ideal platform to study chemical reactivity at the fundamental level, and to understand how chemical reactions are governed by quantum mechanics. Recent years have witnessed the…
Computing reaction rates in biomolecular systems is a common goal of molecular dynamics simulations. The reactions considered often involve conformational changes in the molecule, either changes in the structure of a protein or the relative…
Atomic layer deposition allows for precise control over film thickness and conformality. It is a critical enabler of high aspect ratio structures, such as 3D NAND memory, since its self-limiting behavior enables higher conformality than…
Chemical equilibrium is fully characterized by thermodynamics, while the rates of chemical reactions can be calculated for ideal solutions by using mass-action equations. The evaluation of the rates of reactions in a non-ideal system is…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…