AD Laurent, D Jacquemin - International Journal of Quantum …, 2013 - Wiley Online Library
Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used theoretical approach to simulate the optical properties of both organic and inorganic …
AD Laurent, C Adamo, D Jacquemin - Physical Chemistry Chemical …, 2014 - pubs.rsc.org
In this perspective, we present an overview of the determination of excited-state properties of “real-life” dyes, and notably of their optical absorption and emission spectra, performed …
The band shapes corresponding to both the absorption and emission spectra of a set of 20 representative conjugated molecules, including recently synthesized structures, have been …
Including both environmental and vibronic effects is important for accurate simulation of optical spectra, but combining these effects remains computationally challenging. We outline …
H Zhang, L Du, L Wang, J Liu, Q Wan… - The journal of …, 2019 - ACS Publications
The development of molecular machines has long been a dream of scientists and is expected to revolutionize many aspects of technology and medicine. As the prerequisite of a …
B Engels, V Engel - Physical Chemistry Chemical Physics, 2017 - pubs.rsc.org
A fundamental understanding of photo-induced processes in opto-electronic thin film devices is a prerequisite for the rational design of improved organic semiconductor …
DL Kokkin, NJ Reilly, M Ivanov… - The Journal of …, 2023 - ACS Publications
Excimeric systems (ie, excited dimers) have well served as model compounds for the study of the delocalization of electronic energy over weakly interacting chromophores. However …
P Ottiger, H Köppel, S Leutwyler - Chemical Science, 2015 - pubs.rsc.org
After decades of research on molecular excitons, only few molecular dimers are available on which exciton and vibronic coupling theories can be rigorously tested. In centrosymmetric H …
Accurately simulating the linear and nonlinear electronic spectra of condensed phase systems and accounting for all physical phenomena contributing to spectral line shapes …