Efficient exploration of reaction paths via a freezing string method

Variational nature, integration, and properties of Newton reaction path

(2011) Josep Maria Bofill et al.   JOURNAL OF CHEMICAL PHYSICS

An enhanced splined saddle method

(2011) S. Alireza Ghasemi et al.   JOURNAL OF CHEMICAL PHYSICS

Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites

(2011) Paul M. Zimmerman et al.   Journal of Chemical Theory and Computation

Finding Minimum Structures on the Seam of Crossing in Reactions of Type A + B → X: Exploration of Nonadiabatic Ignition Pathways of Unsaturated Hydrocarbons

(2011) Satoshi Maeda et al.   Journal of Physical Chemistry Letters

Methods for finding transition states on reduced potential energy surfaces

(2010) Steven K. Burger et al.   JOURNAL OF CHEMICAL PHYSICS

Communications: A systematic method for locating transition structures of A+B→X type reactions

(2010) Satoshi Maeda et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation of an algorithm based on the Runge-Kutta-Fehlberg technique and the potential energy as a reaction coordinate to locate intrinsic reaction paths

(2010) Antoni Aguilar-Mogas et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes

(2010) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A strategy for obtaining a more accurate transition state estimate using the growing string method

(2009) Anthony Goodrow et al.   CHEMICAL PHYSICS LETTERS

Transition state-finding strategies for use with the growing string method

(2009) Anthony Goodrow et al.   JOURNAL OF CHEMICAL PHYSICS

An Automated and Systematic Transition Structure Explorer in Large Flexible Molecular Systems Based on Combined Global Reaction Route Mapping and Microiteration Methods

(2009) Satoshi Maeda et al.   Journal of Chemical Theory and Computation

THE GROWING STRING METHOD FOR FLOWS OF NEWTON TRAJECTORIES BY A SECOND-ORDER METHOD

(2009) WOLFGANG QUAPP   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition states

(2008) Anthony Goodrow et al.   JOURNAL OF CHEMICAL PHYSICS

Finding reaction paths using the potential energy as reaction coordinate

(2008) Antoni Aguilar-Mogas et al.   JOURNAL OF CHEMICAL PHYSICS

A hierarchical transition state search algorithm

(2008) Jorge M. del Campo et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS