Gradient extremals define stream beds connecting stationary points on molecular potential energy surfaces. Using this concept we have developed an algorithm to determine transition states. We initiate walks at equilibrium geometries and follow the gradient extremals until a stationary point is reached. As an illustration we have investigated the mechanism for exchange of protons on carbon in methylenimine (H2C=NH) using a multi-reference self-consistent-field wave function
In recent work, we have illustrated the construction of an exploration geometry on free energy surfa...
We present a general-purpose optimization algorithm inspired by “run-and-tumble”, the biased random ...
The task of finding saddle points on potential energy sur-faces plays a crucial role in understandin...
Al! algorithm for locating stationarypoints corresponding to lociu minima and transition stateson po...
Abstract—This work proposes a motion planning method based on the construction of a roadmap connecti...
This work proposes a motion planning method based on the construction of a roadmap connecting the cr...
Many equations in the applied sciences can be realized as critical points of a function. For example...
The task of finding saddle points on potential energy surfaces plays a crucial role in under-standin...
For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nano...
We propose a new method for calculating all stationary states, including saddle points of all orders...
The ability to define the unique features of an input stimulus needed to control switch-like behavio...
Abstract The problem of finding minimum energy paths and, in particular, saddle points on high dimen...
Motivation: Systems of biological interest usually have potential energy surfaces (PESs) that consis...
An important limitation of standard classical molecular dynamics simulations is the inability to mak...
In recent years the theory of the Wasserstein metric has opened up new treatments of diffusion equat...
In recent work, we have illustrated the construction of an exploration geometry on free energy surfa...
We present a general-purpose optimization algorithm inspired by “run-and-tumble”, the biased random ...
The task of finding saddle points on potential energy sur-faces plays a crucial role in understandin...
Al! algorithm for locating stationarypoints corresponding to lociu minima and transition stateson po...
Abstract—This work proposes a motion planning method based on the construction of a roadmap connecti...
This work proposes a motion planning method based on the construction of a roadmap connecting the cr...
Many equations in the applied sciences can be realized as critical points of a function. For example...
The task of finding saddle points on potential energy surfaces plays a crucial role in under-standin...
For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nano...
We propose a new method for calculating all stationary states, including saddle points of all orders...
The ability to define the unique features of an input stimulus needed to control switch-like behavio...
Abstract The problem of finding minimum energy paths and, in particular, saddle points on high dimen...
Motivation: Systems of biological interest usually have potential energy surfaces (PESs) that consis...
An important limitation of standard classical molecular dynamics simulations is the inability to mak...
In recent years the theory of the Wasserstein metric has opened up new treatments of diffusion equat...
In recent work, we have illustrated the construction of an exploration geometry on free energy surfa...
We present a general-purpose optimization algorithm inspired by “run-and-tumble”, the biased random ...
The task of finding saddle points on potential energy sur-faces plays a crucial role in understandin...
Add to ORKG