Numerical approach to study bubbles and drops evolving through complex geometries by using a level set – Moving mesh – Immersed boundary method
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Engineering Journal"
DOI: 10.1016/j.cej.2018.05.110
Abstract: Abstract The present work proposes a method to study problems of drops and bubbles evolving in complex geometries. First, a conservative level set (CLS) method is enforced to handle the multiphase domain while keeping the… read more here.
Keywords: complex geometries; method; evolving complex; level set ... See more keywords
MnIV4O4 Model of the S3 Intermediate of the Oxygen-Evolving Complex: Effect of the Dianionic Disiloxide Ligand.
Sign Up to like & getrecommendations! Published in 2022 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c01612
Abstract: Synthetic complexes provide useful models to study the interplay between the structure and spectroscopy of the different Sn-state intermediates of the oxygen-evolving complex (OEC) of photosystem II (PSII). Complexes containing the MnIV4 core corresponding to… read more here.
Keywords: disiloxide ligand; oxygen evolving; spectroscopy; ligand ... See more keywords
Is Deprotonation of the Oxygen-Evolving Complex of Photosystem II during the S1 → S2 Transition Suppressed by Proton Quantum Delocalization?
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.1c00633
Abstract: We address the protonation state of the water-derived ligands in the oxygen-evolving complex (OEC) of photosystem II (PSII), prepared in the S2 state of the Kok cycle. We perform quantum mechanics/molecular mechanics calculations of isotropic… read more here.
Keywords: quantum delocalization; delocalization; proton; photosystem ... See more keywords
Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex?
Sign Up to like & getrecommendations! Published in 2023 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.3c00489
Abstract: Recent advances in serial femtosecond crystallography (SFX) of photosystem II (PSII), enabled by X-ray free electron lasers (XFEL), provided the first geometric models of distinct intermediates in the catalytic S-state cycle of the oxygen-evolving complex… read more here.
Keywords: oxidation; state; oxygen evolving; serial femtosecond ... See more keywords
Structural models of the biological oxygen-evolving complex: achievements, insights, and challenges for biomimicry
Sign Up to like & getrecommendations! Published in 2017 at "Green Chemistry"
DOI: 10.1039/c7gc00425g
Abstract: The oxygen-evolving complex (OEC) in Photosystem II (PS-II) of oxygenic photosynthesis catalyzes the oxidation of water into dioxygen, protons and electrons, a reaction that underpins solar to chemical energy conversion in the biosphere. The inorganic… read more here.
Keywords: models biological; chemistry; structural models; oxygen evolving ... See more keywords
Binding of the substrate analog methanol in the oxygen-evolving complex of photosystem II in the D1-N87A genetic variant of cyanobacteria.
Sign Up to like & getrecommendations! Published in 2022 at "Faraday discussions"
DOI: 10.1039/d1fd00094b
Abstract: The solar water-splitting protein complex, photosystem II (PSII), catalyzes one of the most energetically demanding reactions in nature by using light energy to drive a catalyst capable of oxidizing water. The water oxidation reaction is… read more here.
Keywords: complex photosystem; oxygen evolving; binding substrate; water ... See more keywords
Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn4 OX (X = 5, 6) cluster in the Kok cycle Si (i = 0-3) of oxygen evolving complex of photosystem II.
Sign Up to like & getrecommendations! Published in 2019 at "Physiologia plantarum"
DOI: 10.1111/ppl.12960
Abstract: The optimized geometries of the CaMn4 OX (X = 5, 6) cluster in the oxygen evolving complex (OEC) of photosystem II (PSII) by large-scale quantum mechanics (QM) and molecular mechanics (MM) calculations are compared with recent serial… read more here.
Keywords: oxygen evolving; camn4 cluster; photosystem; evolving complex ... See more keywords