Path optimization by a variational reaction coordinate method. II. Improved computational efficiency through internal coordinates and surface interpolation

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

(2015) Adam B. Birkholz et al.   JOURNAL OF CHEMICAL PHYSICS

Using bonding to guide transition state optimization

(2015) Adam B. Birkholz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Chemical reaction paths and calculus of variations

(2008) Wolfgang Quapp   THEORETICAL CHEMISTRY ACCOUNTS