278 citations · 311 across the 9 of their papers we have counts for
8 papers · 1 filter
Chemical Space of Molecular Nanomotors: Optimizing Photochemical Properties for One- and Two-photon Applications
Alexander Mielke, Alexander Scrimgeour, Enrico Tapavicza
Light-driven molecular nanomotors hold promise for applications in material science and biomedicine. Significant efforts have focused on improving their efficiency, often targeting…
First principles prediction of wavelength-dependent isomerization quantum yields of a second-generation molecular nanomotor
Jesús Lucia-Tamudo, Michelle Menkel-Lantz, Enrico Tapavicza
Second-generation molecular nanomotors are becoming more popular within the biomedical field and intense research is being conducted to increase their efficiency for light-induced…
Ab initio simulation of the ultrafast circular dichroism spectrum of provitamin D ring-opening
Enrico Tapavicza, Trevor Reutershan, Travis Thompson
We present a method to simulate ultrafast pump-probe time-resolved circular dichroism (TRCD) spectra based on time-dependent density functional theory trajectory surface hopping. T…
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…
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…
Elucidating atmospheric brown carbon -- Supplanting chemical intuition with exhaustive enumeration and machine learning
Enrico Tapavicza, Guido Falk von Rudorff, David O. De Haan +4
To unravel the structures of C12H12O7 isomers, identified as light-absorbing photooxidation products of syringol in atmospheric chamber experiments, we apply a graph-based molecule…
The role of tachysterol in vitamin D photosynthesis - A non-adiabatic molecular dynamics study
Cecilia Cisneros, Travis Thompson, Noel Baluyot +2
To investigate the role of tachysterol in the photophysical/chemical regulation of vitamin D photosynthesis, we studied its electronic absorption properties and excited state dynam…
Electronic Spectra from TDDFT and Machine Learning in Chemical Space
Raghunathan Ramakrishnan, Mia Hartmann, Enrico Tapavicza +1
Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across ch…