Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems
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DOI: 10.3389/fchem.2018.00495
Abstract: The adequate exploration of the phase space of a chromophore is a fundamental necessity for the simulation of their optical and photophysical properties, taking into account the effects of vibrational motion and, most importantly, the… read more here.
Keywords: space sampling; molecular dynamics; new protocols; dynamics based ... See more keywords