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 …

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 …

Rare events and first passage time statistics from the energy landscape

TD Swinburne, D Kannan, DJ Sharpe… - The Journal of Chemical …, 2020 - pubs.aip.org
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 …

[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 …

Network dynamics: a computational framework for the simulation of the glassy state

GG Vogiatzis, LCA van Breemen, M Hütter… - … Systems Design & …, 2023 - pubs.rsc.org
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 …

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 …

Tracking a glassy polymer on its energy landscape in the course of elastic deformation

N Lempesis, GG Vogiatzis, GC Boulougouris… - Molecular …, 2013 - Taylor & Francis
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 …

[HTML][HTML] Communication: Newton homotopies for sampling stationary points of potential energy landscapes

D Mehta, T Chen, JD Hauenstein… - The Journal of chemical …, 2014 - pubs.aip.org
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 …

Exploring the potential energy landscape of the Thomson problem via Newton homotopies

D Mehta, T Chen, JWR Morgan… - The Journal of chemical …, 2015 - pubs.aip.org
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 …

An inversion-relaxation approach for sampling stationary points of spin model Hamiltonians

C Hughes, D Mehta, DJ Wales - The Journal of chemical physics, 2014 - pubs.aip.org
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 …