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List of works by Dimitrios A. Pantazis

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All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

Biological water oxidation

scientific article
Photosynthesis. Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation

scientific article
Two interconvertible structures that explain the spectroscopic properties of the oxygen-evolving complex of photosystem II in the S2 state

scientific article published on 21 August 2012
Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

scientific article published on September 2008
Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactions

scientific article published on 17 November 2011
Effect of Ca2+/Sr2+ substitution on the electronic structure of the oxygen-evolving complex of photosystem II: a combined multifrequency EPR, 55Mn-ENDOR, and DFT study of the S2 state

scientific article published on 22 February 2011
All-Electron Scalar Relativistic Basis Sets for the Lanthanides

scientific article published on August 12, 2009
Metal oxidation states in biological water splitting

scientific article published on 9 January 2015
Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge (μ-oxo) of the manganese tetramer

scientific article
What is not required to make a single molecule magnet

scientific article published on 01 January 2011
Density functional theory

scientific article
A new quantum chemical approach to the magnetic properties of oligonuclear transition-metal complexes: application to a model for the tetranuclear manganese cluster of photosystem II.

scientific article published in January 2009
Structure of the oxygen-evolving complex of photosystem II: information on the S(2) state through quantum chemical calculation of its magnetic properties

scientific article published on 23 June 2009
A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding

scientific article published on 17 November 2015
On the magnetic and spectroscopic properties of high-valent Mn3CaO4 cubanes as structural units of natural and artificial water-oxidizing catalysts

scientific article published on 8 April 2013
Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes

scientific article
The electronic structures of the S(2) states of the oxygen-evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanol

scientific article published on 22 March 2011
All-Electron Scalar Relativistic Basis Sets for the Actinides

article published in 2011
Theoretical magnetochemistry of dinuclear manganese complexes: broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism

scientific article
Recent developments in biological water oxidation

scientific article
Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study

scientific article published in June 2014
Experimental and theoretical investigations of new dinuclear palladium complexes as precatalysts for the amination of aryl chlorides

scientific article published on 01 May 2006
Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theory

scientific article
The first tyrosyl radical intermediate formed in the S2-S3 transition of photosystem II.

scientific article published in June 2014
Spin State as a Marker for the Structural Evolution of Nature's Water-Splitting Catalyst

scientific article published on 23 December 2015
Electronic structural flexibility of heterobimetallic Mn/Fe cofactors: R2lox and R2c proteins

scientific article published on 15 September 2014
Activation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation

scientific article
Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II.

scientific article published on 30 July 2013
Principles of Natural Photosynthesis

scientific article published on 23 June 2015
Trinuclear terpyridine frustrated spin system with a Mn(IV)3O4 core: synthesis, physical characterization, and quantum chemical modeling of its magnetic properties

scientific article published in November 2009
A Three-State Model for the Polymorphism in Linear Tricobalt Compounds

article
Artificial photosynthesis: understanding water splitting in nature

scientific article
Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches

scientific article published on 11 April 2016
All-electron scalar relativistic basis sets for the 6p elements

A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides

scientific article published on 02 August 2012
Evidence for a SN2-type pathway for phosphine exchange in phosphine-phosphenium cations, [R2P--PR'3]+.

scientific article published in January 2007
Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications

scientific article published on 5 July 2016
Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides

scientific article published on February 17, 2016
The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge.

scientific article
Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol.

scientific article published on 29 June 2015
Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties

article
A new reaction pathway in organophosphorus chemistry: competing S(N)2 and AE' pathways for nucleophilic attack at a phosphorus-carbon cage compound

scientific article published in May 2006
C-H bond activation of benzene by unsaturated η2-cyclopropene and η2-benzyne complexes of niobium.

scientific article published on October 2010
Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency (17)O-Hyperfine EPR Spectroscopies and Density Functional Theory.

scientific article published on 30 July 2015
Cationic phosphorus-carbon-pnictogen cages isolobal to [C5R5]+.

scientific article published on 17 February 2006
1,2-Diphosphinobenzene as a synthon for the 1,2,3-triphospha- and 2-arsa-1,3-diphosphaindenyl anions and a stable organo derivative of the P8 unit of Hittorf's phosphorus.

scientific article
On the nature of the bonding in 1:1 adducts of O2

scientific article published on 01 December 2003
What Can We Learn from a Biomimetic Model of Nature's Oxygen-Evolving Complex?

scientific article
Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues

scientific article

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