Path optimization by a variational reaction coordinate method. I. Development of formalism and algorithms

Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions

(2015) Marko Melander et al.   Journal of Chemical Theory and Computation

Single-ended transition state finding with the growing string method

(2015) Paul M. Zimmerman   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Quadratically-Converging Nudged Elastic Band Optimizer

(2013) Matthias U. Bohner et al.   Journal of Chemical Theory and Computation

Reaction Path Optimization without NEB Springs or Interpolation Algorithms

(2013) P. Plessow   Journal of Chemical Theory and Computation

Incorporating Linear Synchronous Transit Interpolation into the Growing String Method: Algorithm and Applications

(2011) Andrew Behn et al.   Journal of Chemical Theory and Computation

Geometry optimization

(2011) H. Bernhard Schlegel   Wiley Interdisciplinary Reviews-Computational Molecular Science

Chemical reaction paths and calculus of variations

(2008) Wolfgang Quapp   THEORETICAL CHEMISTRY ACCOUNTS