Dynamical signatures of multifunnel energy landscapes
DJ Wales - The Journal of Physical Chemistry Letters, 2022 - ACS Publications
Multifunctional systems, such as molecular switches, exhibit multifunnel energy landscapes
associated with the alternative functional states. In this contribution the multifunnel …
associated with the alternative functional states. In this contribution the multifunnel …
Benchmarking the performance of the ReaxFF reactive force field on hydrogen combustion systems
A thorough understanding of the kinetics and dynamics of combusting mixtures is of
considerable interest, especially in regimes beyond the reach of current experimental …
considerable interest, especially in regimes beyond the reach of current experimental …
Assessing teachers' knowledge: Incorporating context-based learning in chemistry
M Tal, O Herscovitz, YJ Dori - Chemistry Education Research and …, 2021 - pubs.rsc.org
Content knowledge (CK), pedagogical content knowledge (PCK) and, assessment
knowledge (AK) are fundamental types of teachers' knowledge. Second-career, pre-service …
knowledge (AK) are fundamental types of teachers' knowledge. Second-career, pre-service …
[HTML][HTML] Nearly reducible finite Markov chains: Theory and algorithms
DJ Sharpe, DJ Wales - The Journal of Chemical Physics, 2021 - pubs.aip.org
Finite Markov chains, memoryless random walks on complex networks, appear commonly
as models for stochastic dynamics in condensed matter physics, biophysics, ecology …
as models for stochastic dynamics in condensed matter physics, biophysics, ecology …
Analysis and interpretation of first passage time distributions featuring rare events
EJ Woods, DJ Wales - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
In this contribution we consider theory and associated computational tools to treat the
kinetics associated with competing pathways on multifunnel energy landscapes. Multifunnel …
kinetics associated with competing pathways on multifunnel energy landscapes. Multifunnel …
Prevalence of multistability and nonstationarity in driven chemical networks
External flows of energy, entropy, and matter can cause sudden transitions in the stability of
biological and industrial systems, fundamentally altering their dynamical function. How might …
biological and industrial systems, fundamentally altering their dynamical function. How might …
Predicting the explosion limits of hydrogen-oxygen-diluent mixtures using machine learning approach
In this paper, we present a new methodology for predicting the explosion limits of hydrogen-
oxygen-diluent mixtures by using machine learning approach. Results show that the …
oxygen-diluent mixtures by using machine learning approach. Results show that the …
Non-normality and non-monotonic dynamics in complex reaction networks
Complex chemical reaction networks, which underlie many industrial and biological
processes, often exhibit non-monotonic changes in chemical species concentrations. Such …
processes, often exhibit non-monotonic changes in chemical species concentrations. Such …
Explosion limits of hydrogen–oxygen mixtures from nonequilibrium critical points
LB Newcomb, ME Marucci, JR Green - Physical Chemistry Chemical …, 2018 - pubs.rsc.org
The explosion limits of hydrogen–oxygen mixtures are macroscopic, temperature–pressure
boundaries that divide the overall chemistry of hydrogen oxidation into slow-burning and …
boundaries that divide the overall chemistry of hydrogen oxidation into slow-burning and …
Dynamic scaling of stochastic thermodynamic observables for chemical reactions at and away from equilibrium
S Mondal, JS Greenberg, JR Green - The Journal of Chemical Physics, 2022 - pubs.aip.org
Physical kinetic roughening processes are well-known to exhibit universal scaling of
observables that fluctuate in space and time. Are there analogous dynamic scaling laws that …
observables that fluctuate in space and time. Are there analogous dynamic scaling laws that …