Carbon nanodots from an in silico perspective
Carbon nanodots (CNDs) are the latest and most shining rising stars among
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …
photoluminescent (PL) nanomaterials. These carbon-based surface-passivated …
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from …
In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …
functionals is assessed for the calculation of 463 vertical excitation energies against the …
Rhodopsins: an excitingly versatile protein species for research, development and creative engineering
WJ de Grip, S Ganapathy - Frontiers in Chemistry, 2022 - frontiersin.org
The first member and eponym of the rhodopsin family was identified in the 1930s as the
visual pigment of the rod photoreceptor cell in the animal retina. It was found to be a …
visual pigment of the rod photoreceptor cell in the animal retina. It was found to be a …
Molecular principles of redox-coupled protonation dynamics in photosystem II
F Allgower, AP Gamiz-Hernandez… - Journal of the …, 2022 - ACS Publications
Photosystem II (PSII) catalyzes light-driven water oxidization, releasing O2 into the
atmosphere and transferring the electrons for the synthesis of biomass. However, despite …
atmosphere and transferring the electrons for the synthesis of biomass. However, despite …
Charge-transfer excitations within density functional theory: How accurate are the most recommended approaches?
D Mester, M Kállay - Journal of Chemical Theory and …, 2022 - ACS Publications
The performance of the most recent density functionals is assessed for charge-transfer (CT)
excitations using comprehensive intra-and intermolecular CT benchmark sets with high …
excitations using comprehensive intra-and intermolecular CT benchmark sets with high …
Modified optoelectronic parameters by end-group engineering of ADA type non-fullerene-based small symmetric acceptors constituting IBDT core for high …
End-chain exploration of Non-Fullerene Acceptors is an efficient approach to amplify the
photovoltaic properties of organic solar cells (OSCs). This green energy technology has …
photovoltaic properties of organic solar cells (OSCs). This green energy technology has …
Protein matrix control of reaction center excitation in photosystem II
Photosystem II (PSII) is a multisubunit pigment–protein complex that uses light-induced
charge separation to power oxygenic photosynthesis. Its reaction center chromophores …
charge separation to power oxygenic photosynthesis. Its reaction center chromophores …
Quasiparticle Self-Consistent GW-Bethe–Salpeter Equation Calculations for Large Chromophoric Systems
The GW-Bethe–Salpeter equation (BSE) method is promising for calculating the low-lying
excitonic states of molecular systems. However, so far it has only been applied to rather …
excitonic states of molecular systems. However, so far it has only been applied to rather …
Theoretical Analysis of the Electronic Structure and Optical Properties of DNA-Stabilized Silver Cluster Ag16Cl2 in Aqueous Solvent
S Malola, MF Matus, H Häkkinen - The Journal of Physical …, 2023 - ACS Publications
DNA-stabilized silver nanoclusters with 10–30 silver atoms are by construction ideal
candidates for biocompatible bright fluorescent emitters, but their electronic structure is not …
candidates for biocompatible bright fluorescent emitters, but their electronic structure is not …
Removal of methylene blue by using sodium alginate-based hydrogel; validation of experimental findings via DFT calculations
Removal of commonly used dyes from water bodies has recently gained great interest from
the scientific community. Presence of the methylene blue (MB) dye in drinking water poses …
the scientific community. Presence of the methylene blue (MB) dye in drinking water poses …