List of works by Dimitrios A. Pantazis

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

A First-Principles Approach to the Calculation of the on-Site Zero-Field Splitting in Polynuclear Transition Metal Complexes

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

scientific article published on 02 August 2012

A Three-State Model for the Polymorphism in Linear Tricobalt Compounds

article

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

A main-group analogue of housene: the subtle influence of the inert-pair effect in group 15 clusters

scientific article published in October 2006

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

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

A re-evaluation of the two-step spin crossover in the trinuclear cation [Co3(dipyridylamido)4Cl2]+

scientific article published on 21 November 2007

Accurate Spin-State Energetics for Aryl Carbenes

scientific article published on 28 August 2018

Accurate computed spin-state energetics for Co(iii) complexes: implications for modelling homogeneous catalysis

scientific article published on 04 May 2020

Activation of a water molecule using a mononuclear Mn complex: from Mn-aquo, to Mn-hydroxo, to Mn-oxyl via charge compensation

scientific article

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

All-Electron Scalar Relativistic Basis Sets for the Actinides

article published in 2011

All-Electron Scalar Relativistic Basis Sets for the Lanthanides

All-electron basis sets for heavy elements

All-electron scalar relativistic basis sets for the 6p elements

All-electron scalar relativistic basis sets for the elements Rb-Xe

scientific article published on 02 June 2020

Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge (μ-oxo) of the manganese tetramer

scientific article

Artificial photosynthesis: understanding water splitting in nature

scientific article

Biological water oxidation

scientific article

C-H bond activation of benzene by unsaturated η2-cyclopropene and η2-benzyne complexes of niobium.

scientific article published on October 2010

Calcium Valence-to-Core X-ray Emission Spectroscopy: A Sensitive Probe of Oxo Protonation in Structural Models of the Oxygen-Evolving Complex

scientific article published on 19 November 2019

Calcium and heterometallic manganese-calcium complexes supported by tripodal pyridine-carboxylate ligands: structural, EPR and theoretical investigations

scientific article published in July 2015

Cationic phosphorus-carbon-pnictogen cages isolobal to [C5R5]+.

scientific article published on 17 February 2006

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

Comparison of Density Functional and Correlated Wave Function Methods for the Prediction of Cu(II) Hyperfine Coupling Constants

scientific article published on 17 November 2020

Concerted [2+2] cycloaddition of alkenes to a ruthenium-phosphorus double bond

scientific article published on 01 April 2010

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

Critical Role of the Correlation Functional in DFT Descriptions of an Agostic Niobium Complex

scientific article published on 01 July 2007

Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties

article

Density functional theory

scientific article

Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes

scientific article

Differences in the Active Site of Water Oxidation among Photosynthetic Organisms

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

EPR Spectroscopy of Cu(II) Complexes: Prediction of g-Tensors Using Double-Hybrid Density Functional Theory

scientific article published in 2022

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

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 S2State

article

Electronic structural flexibility of heterobimetallic Mn/Fe cofactors: R2lox and R2c proteins

scientific article published on 15 September 2014

Evidence for a SN2-type pathway for phosphine exchange in phosphine-phosphenium cations, [R2P--PR'3]+.

scientific article published in January 2007

Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex.

scientific article

Experimental and theoretical investigations of new dinuclear palladium complexes as precatalysts for the amination of aryl chlorides

scientific article published on 01 May 2006

Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

scientific article published on September 2008

How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II.

scientific article published on 9 September 2015

How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center

scientific article published on 10 February 2021

Implications of structural heterogeneity for the electronic structure of the final oxygen-evolving intermediate in photosystem II

scientific article published on 01 August 2019

Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides

Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications

scientific article published on 5 July 2016

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

Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches

scientific article published on 22 February 2022

Magnetic and spectroscopic properties of mixed valence manganese(III,IV) dimers: a systematic study using broken symmetry density functional theory

scientific article

Meeting the Challenge of Magnetic Coupling in a Triply-Bridged Chromium Dimer: Complementary Broken-Symmetry Density Functional Theory and Multireference Density Matrix Renormalization Group Perspectives

scientific article published on 28 January 2019

Metal oxidation states in biological water splitting

scientific article published on 9 January 2015

Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer

scientific article published on 06 February 2019

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

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

scientific article published on 01 December 2003

Orbital Entanglement Analysis of Exchange-Coupled Systems

scientific article published on 18 October 2019

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

scientific article

Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study

scientific article published on 18 April 2019

Principles of Natural Photosynthesis

scientific article published on 23 June 2015

Promotion of phosphaalkyne cyclooligomerisation by a Sb(v) to Sb(iii) redox process

scientific article published on 12 June 2008

Protein Matrix Control of Reaction Center Excitation in Photosystem II

scientific article published on 09 October 2020

Proton Translocation via Tautomerization of Asn298 During the S2-S3 State Transition in the Oxygen-Evolving Complex of Photosystem II

scientific article published on 29 March 2019

Reactive high-spin iron(IV)-oxo sites through dioxygen activation in a metal–organic framework

scientific article published on 02 November 2023

Recent developments in biological water oxidation

scientific article

Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State Energetics

scientific article published on 18 May 2022

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

scientific article

Resolving the Manganese Oxidation States in the Oxygen-evolving Catalyst of Natural Photosynthesis

scholarly article by Vera Krewald et al published 25 September 2015 in Israel Journal of Chemistry

Spin State as a Marker for the Structural Evolution of Nature's Water-Splitting Catalyst

scientific article published on 23 December 2015

Structural models of the biological oxygen-evolving complex: achievements, insights, and challenges for biomimicry

Structure and bonding in the isoelectronic series CnHnP5-n+: is phosphorus a carbon copy?

scientific article published on 8 June 2004

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

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

Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones

article

The Electronic Origin of Far‐Red‐Light‐Driven Oxygenic Photosynthesis

scientific article published on 10 February 2022

The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge.

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

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

scientific article published in June 2014

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

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

scientific article

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

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

Unusual 31P Hyperfine Strain Effects in a Conformationally Flexible Cu(II) Complex Revealed by Two-Dimensional Pulse EPR Spectroscopy

scientific article published on 20 February 2020

What Can We Learn from a Biomimetic Model of Nature's Oxygen-Evolving Complex?

scientific article

What is not required to make a single molecule magnet

scientific article published on 01 January 2011

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