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physics.chem-ph2022
Conformationally controlled photochemistry studied by trajectory surface hopping
Enrico Tapavicza
This article reviews trajectory surface hopping methods to study conformationally controlled photochemistry. Besides focusing on the linear response time-dependent density function…
physics.chem-ph2022
Applicability of the thawed Gaussian wavepacket dynamics to the calculation of vibronic spectra of molecules with double-well potential energy surfaces
Tomislav Begušić, Enrico Tapavicza, Jiří Vaníček
Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynam…