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chem-ph1994★ 2.4k cited
Reversible Work Transiton State Theory: Application to Dissociative Adsorption of Hydrogen
Gregory Mills, Hannes Jonsson
A practical method for finding free energy barriers for transitions in high-dimensional classical and quantum systems is presented and used to calculate the dissociative sticking p…
chem-ph1994★ 19 cited
A Hybrid Decomposition Parallel Implementation of the Car-Parrinello Method
James K. Wiggs, Hannes Jonsson
We have developed a flexible hybrid decomposition parallel implementation of the first-principles molecular dynamics algorithm of Car and Parrinello. The code allows the problem to…