Johannes Kästner

A Hessian Matrix Update Scheme for Transition-State Search based on Gaussian Process Regression.

Alexander Denzel, Johannes Kästner, J. Kästner, 2020, Journal of chemical theory and computation.

Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials.

Johannes Kästner, Viktor Zaverkin, J. Kästner, 2020, Journal of chemical theory and computation.

A Quadratically-Converging Nudged Elastic Band Optimizer.

Johannes Kästner, Matthias U. Bohner, Jan Meisner, 2013, Journal of chemical theory and computation.

Particle methods in natural science and engineering

Thomas Ertl, Siegfried Schmauder, Joachim Gross, 2019 .