Concept

Energy minimization

Related publications (42)

Multiple timescales in the intramolecular vibrational energy redistribution of highly excited methanol

Highly resolved vibrational overtone spectra of jet-cooled CH3OH, obtained using selective IRLAPS detection of the vibrational transition, reveal rich vibrational structure that carries detailed information on the intramolecular dynamics. Low-resolution si ...

1995

CHD3 Dissociation on the Kinked Pt(210) Surface: A Comparison of Experiment and Theory

Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick

To be able to simulate activated heterogeneously catalyzed reactions on the edge and corner sites of nanoparticles, a method for calculating accurate activation barriers for the reactions is required. We have recently demonstrated that a semiempirical spec ...

AMER CHEMICAL SOC0

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