Perspective: Supercooled liquids and glasses
MD Ediger, P Harrowell - The Journal of chemical physics, 2012 - pubs.aip.org
Supercooled liquids and glasses are important for current and developing technologies.
Here we provide perspective on recent progress in this field. The interpretation of …
Here we provide perspective on recent progress in this field. The interpretation of …
Tandem catalysts for polyethylene upcycling: A simple kinetic model
D Guironnet, B Peters - The Journal of Physical Chemistry A, 2020 - ACS Publications
Of all plastics, the most abundantly produced is polyethylene, most of which is destined for
landfills, shipping ports, and natural environments. The limited degradability and …
landfills, shipping ports, and natural environments. The limited degradability and …
Rare events and first passage time statistics from the energy landscape
We analyze the probability distribution of rare first passage times corresponding to
transitions between product and reactant states in a kinetic transition network. The mean first …
transitions between product and reactant states in a kinetic transition network. The mean first …
[HTML][HTML] Variational kinetic clustering of complex networks
V Koskin, A Kells, J Clayton, AK Hartmann… - The Journal of …, 2023 - pubs.aip.org
Efficiently identifying the most important communities and key transition nodes in weighted
and unweighted networks is a prevalent problem in a wide range of disciplines. Here, we …
and unweighted networks is a prevalent problem in a wide range of disciplines. Here, we …
Network dynamics: a computational framework for the simulation of the glassy state
An out-of-equilibrium simulation method for tracking the time evolution of glassy systems (or
any other systems that can be described by hopping dynamics over a network of discrete …
any other systems that can be described by hopping dynamics over a network of discrete …
Statistical Inference of Rate Constants in Chemical and Biochemical Reaction Networks Using an “Inverse” Event-Driven Kinetic Monte Carlo Method
IG Diamataris, LD Peristeras… - The Journal of …, 2023 - ACS Publications
The use of rate models for networks of stochastic reactions is frequently used to comprehend
the macroscopically observed dynamic properties of finite size reactive systems as well as …
the macroscopically observed dynamic properties of finite size reactive systems as well as …
Tracking a glassy polymer on its energy landscape in the course of elastic deformation
The response to deformation of a detailed computer model of glassy atactic polystyrene,
represented as a collection of basins on its potential energy landscape, has been …
represented as a collection of basins on its potential energy landscape, has been …
[HTML][HTML] Communication: Newton homotopies for sampling stationary points of potential energy landscapes
One of the most challenging and frequently arising problems in many areas of science is to
find solutions of a system of multivariate nonlinear equations. There are several numerical …
find solutions of a system of multivariate nonlinear equations. There are several numerical …
Exploring the potential energy landscape of the Thomson problem via Newton homotopies
Locating the stationary points of a real-valued multivariate potential energy function is an
important problem in many areas of science. This task generally amounts to solving …
important problem in many areas of science. This task generally amounts to solving …
An inversion-relaxation approach for sampling stationary points of spin model Hamiltonians
Sampling the stationary points of a complicated potential energy landscape is a challenging
problem. Here, we introduce a sampling method based on relaxation from stationary points …
problem. Here, we introduce a sampling method based on relaxation from stationary points …