Two-Photon Absorption Strengths of Small Molecules: Reference CC3 Values and Benchmarks
C Naim, R Zaleśny, D Jacquemin - Journal of Chemical Theory …, 2024 - ACS Publications
We present a large dataset of highly accurate two-photon transition strengths (δTPA)
determined for standard small molecules. Our reference values have been calculated using …
determined for standard small molecules. Our reference values have been calculated using …
Impact of the protein environment on two-photon absorption cross-sections of the GFP chromophore anion resolved at the XMCQDPT2 level of theory
VR Aslopovsky, AV Scherbinin, NN Kleshchina… - International Journal of …, 2023 - mdpi.com
The search for fluorescent proteins with large two-photon absorption (TPA) cross-sections
and improved brightness is required for their efficient use in bioimaging. Here, we explored …
and improved brightness is required for their efficient use in bioimaging. Here, we explored …
Calculation of the one-and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach
We calculated the one-(OPA) and two-photon absorption (TPA) spectra of two large water-
soluble stilbene derivatives presenting TPA cross sections of about 400 GM. However, the …
soluble stilbene derivatives presenting TPA cross sections of about 400 GM. However, the …
State-Interaction Approach for Evaluating g-Tensors within EOM-CC and RAS-CI Frameworks: Theory and Benchmarks
S Kähler, A Cebreiro-Gallardo… - The Journal of …, 2023 - ACS Publications
Among various techniques designed for studying open-shell species, electron paramagnetic
resonance (EPR) spectroscopy plays an important role. The key quantity measured by EPR …
resonance (EPR) spectroscopy plays an important role. The key quantity measured by EPR …
Two‐and one‐photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in the condensed phase
We present the two‐photon absorption (2PA) spectrum of aqueous thiocyanate calculated
using high‐level quantum‐chemistry methods. The 2PA spectrum is compared to the one …
using high‐level quantum‐chemistry methods. The 2PA spectrum is compared to the one …
Two-photon Absorption Strengths of Small-and Medium-Sized Molecules: Reference CC3 Values and Benchmarks
C Naim, R Zaleśny, D Jacquemin - 2024 - chemrxiv.org
We present the largest dataset of highly-accurate vertical and degenerate two-photon
transition strengths ($\delta^{\mbox {\tiny TPA}} $) for standard small-and medium-sized …
transition strengths ($\delta^{\mbox {\tiny TPA}} $) for standard small-and medium-sized …