Search Results - "Pantazis, A"

Missing Pieces in the Puzzle of Biological Water Oxidation by Pantazis, Dimitrios A

“…The sunlight-powered oxidation of water by photosystem II (PSII) of algae, plants, and cyanobacteria underpins the energy conversion processes that sustain…”
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Current Understanding of the Mechanism of Water Oxidation in Photosystem II and Its Relation to XFEL Data by Cox, Nicholas, Pantazis, Dimitrios A, Lubitz, Wolfgang

“…The investigation of water oxidation in photosynthesis has remained a central topic in biochemical research for the last few decades due to the importance of…”
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All‐electron scalar relativistic basis sets for the elements Rb–Xe by Rolfes, Julian D., Neese, Frank, Pantazis, Dimitrios A.

“…Segmented all‐electron relativistically contracted (SARC) basis sets are presented for the elements 37Rb–54Xe, for use with the second‐order Douglas–Kroll–Hess…”
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Energy-Efficient Routing Protocols in Wireless Sensor Networks: A Survey by Pantazis, N. A., Nikolidakis, S. A., Vergados, D. D.

“…The distributed nature and dynamic topology of Wireless Sensor Networks (WSNs) introduces very special requirements in routing protocols that should be met…”
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Protein Matrix Control of Reaction Center Excitation in Photosystem II by Sirohiwal, Abhishek, Neese, Frank, Pantazis, Dimitrios A

“…Photosystem II (PSII) is a multisubunit pigment–protein complex that uses light-induced charge separation to power oxygenic photosynthesis. Its reaction center…”
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Redox Isomerism in the S3 State of the Oxygen‐Evolving Complex Resolved by Coupled Cluster Theory by Drosou, Maria, Pantazis, Dimitrios A.

“…The electronic and geometric structures of the water‐oxidizing complex of photosystem II in the steps of the catalytic cycle that precede dioxygen evolution…”
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Water oxidation in oxygenic photosynthesis studied by magnetic resonance techniques by Lubitz, Wolfgang, Pantazis, Dimitrios A., Cox, Nicholas

“…The understanding of light‐induced biological water oxidation in oxygenic photosynthesis is of great importance both for biology and (bio)technological…”
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Orientational Jahn–Teller Isomerism in the Dark‐Stable State of Nature's Water Oxidase by Drosou, Maria, Zahariou, Georgia, Pantazis, Dimitrios A.

“…The tetramanganese–calcium cluster of the oxygen‐evolving complex of photosystem II adopts electronically and magnetically distinct but interconvertible…”
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All-Electron Scalar Relativistic Basis Sets for the Lanthanides by Pantazis, Dimitrios A, Neese, Frank

“…Segmented all-electron relativistically contracted (SARC) basis sets are constructed for the elements 57La−71Lu and optimized for density functional theory…”
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Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches by Isegawa, Miho, Neese, Frank, Pantazis, Dimitrios A

“…The calculation of redox potentials involves large energetic terms arising from gas phase ionization energies, thermodynamic contributions, and solvation…”
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Exchange Coupling Interactions from the Density Matrix Renormalization Group and N‑Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex by Roemelt, Michael, Krewald, Vera, Pantazis, Dimitrios A

“…The accurate description of magnetic level energetics in oligonuclear exchange-coupled transition-metal complexes remains a formidable challenge for quantum…”
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Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation by Cox, Nicholas, Retegan, Marius, Neese, Frank, Pantazis, Dimitrios A., Boussac, Alain, Lubitz, Wolfgang

“…The photosynthetic protein complex photosystem II oxidizes water to molecular oxygen at an embedded tetramanganese-calcium cluster. Resolving the geometric and…”
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Metal oxidation states in biological water splitting by Krewald, Vera, Retegan, Marius, Cox, Nicholas, Messinger, Johannes, Lubitz, Wolfgang, DeBeer, Serena, Neese, Frank, Pantazis, Dimitrios A

“…A central question in biological water splitting concerns the oxidation states of the manganese ions that comprise the oxygen-evolving complex of photosystem…”
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Arrested Substrate Binding Resolves Catalytic Intermediates in Higher‐Plant Water Oxidation by Zahariou, Georgia, Ioannidis, Nikolaos, Sanakis, Yiannis, Pantazis, Dimitrios A.

“…Among the intermediate catalytic steps of the water‐oxidizing Mn4CaO5 cluster of photosystem II (PSII), the final metastable S3 state is critically important…”
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Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II by Capone, Matteo, Sirohiwal, Abhishek, Aschi, Massimiliano, Pantazis, Dimitrios A., Daidone, Isabella

“…Photosystem‐II (PSII) is a multi‐subunit protein complex that harvests sunlight to perform oxygenic photosynthesis. Initial light‐activated charge separation…”
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A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding by Retegan, Marius, Krewald, Vera, Mamedov, Fikret, Neese, Frank, Lubitz, Wolfgang, Cox, Nicholas, Pantazis, Dimitrios A

“…Among the four photo-driven transitions of the water-oxidizing tetramanganese-calcium cofactor of biological photosynthesis, the second-last step of the…”
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Mechanism of the Aryl–F Bond-Forming Step from Bi(V) Fluorides by Planas, Oriol, Peciukenas, Vytautas, Leutzsch, Markus, Nöthling, Nils, Pantazis, Dimitrios A., Cornella, Josep

“…In this article, we describe a combined experimental and theoretical mechanistic investigation of the C­(sp2)–F bond formation from neutral and cationic…”
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Theoretical Evaluation of Structural Models of the S2 State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions by Ames, William, Pantazis, Dimitrios A, Krewald, Vera, Cox, Nicholas, Messinger, Johannes, Lubitz, Wolfgang, Neese, Frank

“…Protonation states of water ligands and oxo bridges are intimately involved in tuning the electronic structures and oxidation potentials of the oxygen evolving…”
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Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II by Krewald, Vera, Neese, Frank, Pantazis, Dimitrios A.

“…Heterogeneity in intermediate catalytic states of the oxygen-evolving complex (OEC) of Photosystem II is known from a wide range of experimental and…”
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All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms by Pantazis, Dimitrios A, Chen, Xian-Yang, Landis, Clark R, Neese, Frank

“…A family of segmented all-electron relativistically contracted (SARC) basis sets for the elements Hf−Hg is constructed for use in conjunction with the…”
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