7 datasets found

<p>The nudged elastic band (NEB) method is the standard approach for finding minimum energy paths and transition states on potential energy surfaces. Practical NEB...

<p>Gaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the...

The increasing use of high-throughput computational chemistry demands rigorous methods for evaluating algorithm performance. We present a Bayesian hierarchical modeling paradigm...

<p>Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are...

<p>Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are...

<p>Gaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the...

The task of locating first order saddle points on high-dimensional surfaces describing the variation of energy as a function of atomic coordinates is an essential step for...