Efficient softest mode finding in transition states calculations

Atomistic simulations of rare events using gentlest ascent dynamics

(2012) Amit Samanta et al.   JOURNAL OF CHEMICAL PHYSICS

Constrained shrinking dimer dynamics for saddle point search with constraints

(2012) Jingyan Zhang et al.   JOURNAL OF COMPUTATIONAL PHYSICS

The gentlest ascent dynamics

(2011) Weinan E et al.   NONLINEARITY

Constrained Broyden Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions

(2010) Cheng Shang et al.   Journal of Chemical Theory and Computation

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Superlinearly converging dimer method for transition state search

(2008) Johannes Kästner et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization methods for finding minimum energy paths

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

Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving the Complex Reaction Network

(2008) Hui-Fang Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Jacobi Correction Equation, Line Search, and Conjugate Gradients in Hermitian Eigenvalue Computation I: Computing an Extreme Eigenvalue

(2008) E. E. Ovtchinnikov   SIAM JOURNAL ON NUMERICAL ANALYSIS