相关论文: Chemical Reaction Rates from Ring Polymer Molecula…
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects. The former can be captured in ab initio molecular dynamics…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
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…
The reaction rate probability integral is extended from Maxwell-Boltzmann approach to a more general approach by using the pathway model introduced by Mathai [Mathai A.M.:2005, A pathway to matrix-variate gamma and normal densities, Linear…
The multi-grid reaction-diffusion master equation (mgRDME) provides a generalization of stochastic compartment-based reaction-diffusion modelling described by the standard reaction-diffusion master equation (RDME). By enabling different…
A novel approach to simulate simple protein-ligand systems at large time- and length-scales is to couple Markov state models (MSMs) of molecular kinetics with particle-based reaction-diffusion (RD) simulations, MSM/RD. Currently, MSM/RD…
Theoretical studies on chemical reaction mechanisms have been crucial in organic chemistry. Traditionally, calculating the manually constructed molecular conformations of transition states for chemical reactions using quantum chemical…
The problem of determining the effects of the surrounding plasma on nuclear reaction rates in stars is formulated ab initio, using the techniques of quantum statistical mechanics. We derive a result that expresses the complete effects of…
We analyse the role of the quark backreaction on the gauge-field dynamics and its impact on the Polyakov-loop potential. Based on our analysis we construct an improved Polyakov-loop potential that can be used in future model studies. In the…
Quantum Chromodynamics is an established part of the Standard Model and an essential part of the toolkit for searching for new physics at high-energy colliders. I present a status report on the theory of QCD and review some of the important…
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…
The Journal of Chemical Physics (JCP) article collection on Markov Models of Molecular Kinetics (MMMK) features recent advances developing and using Markov State Models (MSMs) in atomistic molecular simulations and related applications.…
Nonequilibrium steady state of isothermal biochemical cycle kinetics has been extensively studied, but much less investigated under non-isothermal conditions. However, once the heat exchange between subsystems is rather slow, the isothermal…
Path integral molecular dynamics (PIMD), which maps a quantum particle onto a fictitious classical system of ring polymers and propagates the "beads" of this extended classical system using molecular dynamics, is widely used to capture…
Dynamics of a discrete polymer in time-dependent external potentials is studied with the master equation approach. We consider both stochastic and deterministic switching mechanisms for the potential states and give the essential equations…
In order to investigate relativistic effects we compare the transverse flow calculated by using the four versions of the QMD approaches with that of the full covariant RQMD approach. From the comparison we conclude that the simplified RQMD…
The Ultra-relativistic Quantum-Molecular-Dynamics model (UrQMD) is used to study central Pb+Pb reactions at RHIC ($\sqrt{s}=200$ AGeV). The computed collision spectrum reveals that the major part (approx. 80%) of the dynamics is governed by…
Glass transition temperature ($T_{\text{g}}$) plays an important role in controlling the mechanical and thermal properties of a polymer. Polyimides are an important category of polymers with wide applications because of their superior heat…
A quantum version of a recent formulation of transition state theory in {\em phase space} is presented. The theory developed provides an algorithm to compute quantum reaction rates and the associated Gamov-Siegert resonances with very high…