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In the present study, several mixed quantum-classical (MQC) methods are applied to on-the-fly nonadiabatic molecular dynamics simulations of hole transport in molecular organic semiconductors (OSCs). The tested MQC methods contain the mean-field Ehrenfest (MFE), trajectory surface hopping (TSH) approaches based on Tully's fewest switches surface hopping (FSSH) and the global flux surface hopping (GFSH), the latter in the diabatic/adiabatic representation, and a Landau-Zener type trajectory surface hopping (LZSH). We also tested several c
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