A finite difference Davidson procedure to sidestep full ab initio hessian calculation: Application to characterization of stationary points and transition state searches

Automated Transition State Searches without Evaluating the Hessian

(2012) Shaama Mallikarjun Sharada et al.   Journal of Chemical Theory and Computation

Density Functional Theory (DFT) Study on the Dehydration of Cellulose

(2011) Minhua Zhang et al.   ENERGY & FUELS

Efficient exploration of reaction paths via a freezing string method

(2011) Andrew Behn et al.   JOURNAL OF CHEMICAL PHYSICS

Geometry optimization

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

Computational Study of Factors Controlling the Boat and Chair Transition States of Ireland−Claisen Rearrangements

(2010) Şeref Gül et al.   JOURNAL OF ORGANIC CHEMISTRY

Mechanisms for anionic butadiene polymerization with alkyl lithium species

(2009) Peter Margl   CANADIAN JOURNAL OF CHEMISTRY