相关论文: Molecular dynamics at an energy-level crossing

Accurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination of machine learning-based and empirical…

Subdiffusion equation and molecule survival equation, both with Caputo fractional time derivatives with respect to another functions $g_1$ and $g_2$, respectively, are used to describe diffusion of a molecule that can disappear at any time…

We propose an approach for estimating the probability that a given small target, among many, will be the first to be reached in a molecular dynamics simulation. Reaching small targets out of a vast number of possible configurations…

The competition among reaction processes of a weakly-bound projectile at intermediate times of a slow collision has been unraveled. This has been done using a two-center molecular continuum within a semiclassical, time-dependent…

Since molecular energy transformations are responsible for chemical reaction rates at the most fundamental level, chemical kinetics should provide some information about molecular energies. This is the premise and objective of this note. We…

In order to gain a deeper understanding of complex systems and infer key information using minimal data, I classify all configurations based on classical probability, starting from the dimensions of energy and different categories of…

A one dimensional stochastic exclusion process with two species of particles, $+$ and $-$, is studied where density of each species can fluctuate but the total particle density is conserved. From the exact stationary state weights we show…

We discuss the structure of the equation of motion that governs nucleation processes at first order phase transitions. From the underlying microscopic dynamics of a nucleating system, we derive by means of a non-equilibrium projection…

Biological molecular machines are proteins that operate under isothermal conditions hence are referred to as free energy transducers. They can be formally considered as enzymes that simultaneously catalyze two chemical reactions: the free…

We study the resonances of a two-by-two semiclassical system of one dimensional Schr\"odinger operators, near an energy where the two potentials intersect transversally, one of them being bonding, and the other one anti-bonding. Under an…

Dynamical phase transitions are defined through non-analyticities of the survival probability of an out-of-equilibrium time-evolving state at certain critical times. They ensue from zeros of the corresponding survival amplitude. By…

Cardiovascular diseases are major causes of mortality globally. They often co-occur and are interrelated, leading to partial-order relationships among their onset times. However, these onset times are subject to informative censoring due to…

The present manuscript gives a theoretical description of the first-order phase transition in a cell fluid model with a modified Morse potential and additional repulsive interaction. In the framework of the grand canonical ensemble, the…

We have mapped the molecular-atomic transition in liquid hydrogen using first principles molecular dynamics. We predict that a molecular phase with short-range orientational order exists at pressures above 100 GPa. The presence of this…

Quantum escape of a particle via a time-dependent confining potential in a semi-infinite one-dimensional space is discussed. We describe the time-evolution of escape states in terms of scattering states of the quantum open system, and…

Quantum-mechanical analysis based on an exact sum rule is used to extract an semiclassical angle-dependent energy function for transition metal ions in biomolecules. The angular dependence is simple but different from existing classical…

We discuss activated escape from a metastable state of a system driven by a time-periodic force. We show that the escape probabilities can be changed very strongly even by a comparatively weak force. In a broad parameter range, the…

In this paper we study the time evolution of the decay process for a particle confined initially in a finite region of space, extending our analysis given recently (Phys. Rev. Lett. 74, 337 (1995)). For this purpose, we solve exactly the…

We study the correlation between balance energy and transition energy of fragment in heavy-ion collisions for different systems at incident energies between 40 and 1200 MeV/nucleon using an isospin-dependent quantum molecular dynamics…

The elliptic flow for $Z\le2$ particles in heavy ion collisions at energies from several tens to several hundreds MeV per nucleon is investigated by means of transport model,i.e. a new version of the Improved Quantum Molecular Dynamics…