Engineering natural photosynthesis

Solid state NMR/Biophysical Organic Chemistr

Biosolar cells: global artificial photosynthesis needs responsive matrices with quantum coherent kinetic control for high yield

Solid state NMR/Biophysical Organic Chemistr

Artificial leaf goes simpler and more efficient for solar fuel generation

Solid state NMR/Biophysical Organic Chemistr

Electrochemical in situ surface enhanced Raman spectroscopic characterization of a trinuclear ruthenium complex, Ru-red

Solid state NMR/Biophysical Organic Chemistr

Phase diagrams of weakly anisotropic Heisenberg antiferromagnets: II. Quasi 2-dimensional systems

Quantum Matter and Optic

Magic Angle Spinning Nuclear Magnetic Resonance of the chlorosomes

Solid state NMR/Biophysical Organic Chemistr

Characterization of photosynthetic reaction centers with specific isotope labels

Bio-organic SynthesisSolid state NMR/Biophysical Organic Chemistr

Biomimetic molecular water splitting catalysts for hydrogen generation

Solid state NMR/Biophysical Organic Chemistr

PCN156 'DE NOVO' Quantification of Genotype-Directed Therapy with Afatinib in Metastatic Lung Cancer

Digitalitzat per Artypla

Proton Acceptor near the Active Site Lowers Dramatically the O-O Bond Formation Energy Barrier in Photocatalytic Water Splitting

The O–O bond formation process via water nucleophilic attack represents a thermodynamic and kinetic bottleneck in photocatalytic water oxidation because of the considerably high activation free energy barrier. It is therefore of fundamental significance and yet challenging to find strategies to facilitate this reaction. The microscopic details of the photocatalytic water oxidation step involving the O–O bond formation in a catalyst–dye supramolecular complex are here elucidated by density functional theory-based Car–Parrinello molecular dynamics simulations in the presence of an extra proton acceptor. Introducing a proton acceptor group (OH–) in the hydration shell near the catalytic active site accelerates the rate-limiting O–O bond formation by inducing a cooperative event proceeding via a concerted proton-coupled electron-transfer mechanism and thus significantly lowering the activation free energy barrier. The in-depth insight provides a strategy for facilitating the photocatalytic water oxidation and for improving the efficiency of dye-sensitized photoelectrochemical cells.Solid state NMR/Biophysical Organic Chemistr