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Browsing Chemical and Materials Engineering by Author "Jaramillo?Botero, Andres"
Jaramillo?Botero, Andres; Su, Julius; Qi, An; Goddard III, William A.(2010 Wiley Periodicals, Inc., 2011)
We describe the first principle-based electron force field (eFF) methodology for modeling the simultaneous dynamics of electrons and nuclei (eMD) evolving nonadiabatically under transient extreme conditions. We introduce ...