Related papers: Quantum Transition State Theory for proton transfe…
We study the effect of coupling a spin bath environment to a system which, at low energies, can be modeled as a quantum Ising system. A field theoretic formalism incorporating both thermal and quantum fluctuations is developed to derive…
The microscopic theory of chemical reactions is based on transition state theory, where atoms or ions transfer classically over an energy barrier, as electrons maintain their ground state. Electron transfer is fundamentally different and…
We consider an special dynamics of a quantum walk (QW) on a line. Initially, the walker localized at the origin of the line with arbitrary chirality, evolves to an asymptotic stationary state. In this stationary state a measurement is…
The four-electron oxygen reduction reaction on Pt catalyst in alkaline solution undergoes proton transfer via tunneling mechanism. The hydrogen/deuterium kinetic isotopic rate constant ratio (kH/kD ) = 32 in a low overpotential region,…
In a quantum Stirling heat engine, the heat exchanged with two thermal baths is partly utilized for performing work by redistributing the energy levels of the working substance. We analyze the thermodynamics of a quantum Stirling engine…
Recently has been observed for some one-dimensional models that exhibit unexpected pseudo-transitions and quasi-phases. This pseudo-transition resembles a first- and second-order phase transition simultaneously. One of those models is the…
We investigate the relationship between ground-state (zero-temperature) quantum phase transitions in systems with variable Hamiltonian parameters and classical (temperature-driven) phase transitions in standard thermodynamics. An analogy is…
Transition rates among different states in a system of non-interacting quantum particles in contact with a heat reservoir include the factor $1\mp \bar{n}_i$, with a minus sign for fermions and a plus sign for bosons, where $\bar{n}_i$ is…
We present a model to study the statistics of a single structureless quantum particle freely moving in a space at a finite temperature. It is shown that the quantum particle feels the temperature and can exchange energy with its environment…
We discuss a quantum effect in the diffusion process by developing a theory, which takes the finite curvature of the potential field into account. The transport coefficients of our theory satisfy the well-known fluctuation-dissipation…
Temperature dependence of the thermal rate constants and kinetic isotope effects (KIE) of the CN + C2H6 gas-phase hydrogen abstraction reaction was theoretically determined within the 25-1000 K temperature range, i.e., from ultra-low to…
Complex environments, such as molecular matrices and biological material, play a fundamental role in many important dynamic processes in condensed phases. Because it is extremely difficult to conduct full quantum dynamics simulations on…
We investigate quantum phase transitions (QPTs) in spin chain systems characterized by local Hamiltonians with matrix product ground states. We show how to theoretically engineer such QPT points between states with predetermined properties.…
Major efforts in recent years have been directed towards understanding molecular transport in polymeric membranes, in particular reverse osmosis and nanofiltration membranes. Transition-state theory is an increasingly common approach to…
With the approaching second quantum revolution, the study of quantum thermodynamics, particularly heat flow, has become even more relevant for two main reasons. First, understanding heat and other types of noise is essential for protecting…
The decay of quantum complex systems through a potential barrier is often described with transition-state theory, also known as RRKM theory in chemistry. Here we derive the basic formula for transition-state theory based on a generic…
Recent research on the thermodynamic arrow of time, at the microscopic scale, has questioned the universality of its direction. Theoretical studies showed that quantum correlations can be used to revert the natural heat flow (from the hot…
Quantum rate theory encompasses the electron-transfer rate constant concept of electrochemical reactions as a particular setting, besides demonstrating that the electrodynamics of these reactions obey relativistic quantum mechanical rules.…
The quantum Kibble-Zurek mechanism (QKZM) predicts universal dynamical behavior near the quantum phase transitions (QPTs). It is now well understood for the one-dimensional quantum matter. Higher-dimensional systems, however, remain a…
Energy transfer within photosynthetic systems can display quantum effects such as delocalized excitonic transport. Recently, direct evidence of long-lived coherence has been experimentally demonstrated for the dynamics of the…