D. Pantazis

发表

M. Orio, D. Pantazis, F. Neese, 2009, Photosynthesis Research.

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

D. Pantazis, F. Neese, Miho Isegawa, 2016, Journal of chemical theory and computation.

Protein Matrix Control of Reaction Center Excitation in Photosystem II

D. Pantazis, F. Neese, Abhishek Sirohiwal, 2020, Journal of the American Chemical Society.

Axial ligand effect on the catalytic activity of biomimetic Fe-porphyrin catalyst: An experimental and DFT study

L. Bonilla, D. Pantazis, M. Louloudi, 2016 .

All-Electron Scalar Relativistic Basis Sets for the Lanthanides.

Frank Neese, Dimitrios A Pantazis, D. Pantazis, 2009, Journal of chemical theory and computation.

Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group

D. Pantazis, Michael Roemelt, 2019, Advanced Theory and Simulations.

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

D. Pantazis, Michael Roemelt, V. Krewald, 2018, Journal of chemical theory and computation.

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

D. Pantazis, F. Neese, Abhishek Sirohiwal, 2019, Journal of the American Chemical Society.

A first-principles approach to the calculation of the on-site zero-field splitting in polynuclear transition metal complexes.

D. Pantazis, F. Neese, N. Cox, 2014, Inorganic chemistry.

Oxygen‐evolving Photosystem II

D. Pantazis, F. Neese, W. Lubitz, 2014 .

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

D. Pantazis, F. Neese, W. Lubitz, 2013, Proceedings of the National Academy of Sciences.

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

D. Pantazis, F. Neese, W. Lubitz, 2012, Angewandte Chemie.

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.

D. Pantazis, F. Neese, W. Lubitz, 2011, Biochimica et biophysica acta.

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

D. Pantazis, F. Neese, J. Yano, 2010, Energy & environmental science.

Decoding the Ambiguous Electron Paramagnetic Resonance Signals in the Lytic Polysaccharide Monooxygenase from Photorhabdus luminescens

M. Orio, D. Pantazis, C. Decroos, 2022, Inorganic chemistry.

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

C. A. Russell, Jason M. Lynam, D. Pantazis, 2006, Angewandte Chemie.

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

C. A. Russell, Jason M. Lynam, D. Pantazis, 2004, Dalton transactions.

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

D. Pantazis, L. Vendier, F. Maseras, 2010, Journal of the American Chemical Society.

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

C. A. Russell, Jason M. Lynam, D. Pantazis, 2006, Angewandte Chemie.

Orientational Jahn–Teller Isomerism in the Dark‐Stable State of Nature's Water Oxidase

D. Pantazis, G. Zahariou, Maria Drosou, 2021, Angewandte Chemie.

Evaluation of new low-valent computational models for the oxygen-evolving complex of photosystem II

D. Pantazis, 2020 .

Current Understanding of the Mechanism of Water Oxidation in Photosystem II and Its Relation to XFEL Data.

D. Pantazis, W. Lubitz, N. Cox, 2020, Annual review of biochemistry.

Differences in the Active Site of Water Oxidation among Photosynthetic Organisms.

D. Pantazis, M. Retegan, 2017, Journal of the American Chemical Society.

Recent developments in biological water oxidation.

D. Pantazis, F. Neese, W. Lubitz, 2016, Current opinion in chemical biology.

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

D. Pantazis, F. Neese, V. Krewald, 2015 .

Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency (17)O-Hyperfine EPR Spectroscopies and Density Functional Theory.

D. Pantazis, F. Neese, N. Cox, 2015, The journal of physical chemistry. B.

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.

D. Pantazis, F. Neese, W. Lubitz, 2011, Journal of the American Chemical Society.

The Reactivity of the Imine Bond within Polynuclear Nickel(II) Complexes

D. Pantazis, A. Dołęga, Magdalena Siedzielnik, 2021, Crystals.

Arrested Substrate Binding Resolves Catalytic Intermediates in Higher‐Plant Water Oxidation

D. Pantazis, N. Ioannidis, Y. Sanakis, 2020, Angewandte Chemie.

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

D. Pantazis, F. Neese, G. Bistoni, 2019, The journal of physical chemistry. A.

A design of experiments Cyber-Physical System for energy modelling and optimisation in end-milling machining

Sarogini Grace Pease, Paul A. Goodall, P. Conway, 2023, Robotics Comput. Integr. Manuf..

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

D. Pantazis, Christiana A. Mitsopoulou, Maria Drosou, 2022, Journal of chemical theory and computation.

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

D. Pantazis, F. Neese, W. Lubitz, 2014, Journal of the American Chemical Society.

Mechanism of the Aryl–F Bond-Forming Step from Bi(V) Fluorides

D. Pantazis, O. Planas, M. Leutzsch, 2022, Journal of the American Chemical Society.

What is not required to make a single molecule magnet.

D. Pantazis, F. Neese, 2011, Faraday discussions.

Functional Water Networks in Fully Hydrated Photosystem II

D. Pantazis, Abhishek Sirohiwal, 2022, Journal of the American Chemical Society.

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

C. A. Russell, Jason M. Lynam, D. Pantazis, 2006, Chemical Communications.

On the Origin of α- and β-Agostic Distortions in Early-Transition-Metal Alkyl Complexes

D. Pantazis, M. Besora, F. Maseras, 2008 .

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

M. Orio, D. Pantazis, F. Neese, 2009, Inorganic chemistry.

Selective incorporation of 5‐hydroxytryptophan blocks long range electron transfer in oxalate decarboxylase

D. Pantazis, A. Chatterjee, A. Angerhofer, 2022, Protein science : a publication of the Protein Society.

Reversible Silylium Transfer between P‐H and Si‐H Donors

D. Pantazis, R. McDonald, L. Rosenberg, 2020, Angewandte Chemie.

Benzonitrile Adducts of Terminal Diarylphosphido Complexes: Preparative Sources of “Ru═PR2”

D. Pantazis, R. McDonald, L. Rosenberg, 2011 .

Characterization of a Triplet Vinylidene

D. Pantazis, Y. Kutin, Müge Kasanmascheff, 2021, Journal of the American Chemical Society.

Orbital Entanglement Analysis of Exchange-Coupled Systems.

D. Pantazis, C. Stein, V. Krewald, 2019, The journal of physical chemistry letters.

Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory

M. Orio, D. Pantazis, Michael Roemelt, 2021, Theoretical Chemistry Accounts.

Missing Pieces in the Puzzle of Biological Water Oxidation

Dimitrios A. Pantazis, D. Pantazis, 2018, ACS Catalysis.

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

D. Pantazis, F. Neese, Satadal Paul, 2017 .

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

D. Pantazis, T. Agapie, S. DeBeer, 2019, Inorganic chemistry.

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

D. Pantazis, J. McGrady, 2003, Inorganic chemistry.

Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin

D. Pantazis, F. Neese, C. Schulz, 2021, Inorganic chemistry.

On the magnetic and spectroscopic properties of high-valent Mn3CaO4 cubanes as structural units of natural and artificial water-oxidizing catalysts.

D. Pantazis, F. Neese, V. Krewald, 2013, Journal of the American Chemical Society.

Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactions.

D. Pantazis, F. Neese, W. Lubitz, 2011, Journal of the American Chemical Society.

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

M. Orio, D. Pantazis, F. Neese, 2010, Dalton transactions.

Isolation and reactivity of an elusive diazoalkene

D. Pantazis, C. Golz, J. Holstein, 2021, Nature Chemistry.

Applications of the Density Matrix Renormalization Group to Exchange-Coupled Transition Metal Systems

D. Pantazis, V. Krewald, 2019, Transition Metals in Coordination Environments.

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

D. Pantazis, F. Neese, W. Lubitz, 2016, Inorganic chemistry.

A three-state model for the polymorphism in linear tricobalt compounds.

D. Pantazis, J. McGrady, 2006, Journal of the American Chemical Society.

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.

M. Orio, D. Pantazis, F. Neese, 2009, Chemistry.

Electronic properties of the S = 5/2 Mn(II) complexes [Mn{PhC(O)NP(O)PPh2}(N,N)(NO3)], (N,N) = phenanthroline, neocuproine, 2,2′-bipyridine

D. Pantazis, V. Psycharis, C. Raptopoulou, 2021 .

Reversible silylium transfer between P-H and Si-H donors.

D. Pantazis, R. McDonald, L. Rosenberg, 2020, Angewandte Chemie.

Assessment of Double-Hybrid Density Functional Theory for Magnetic Exchange Coupling in Manganese Complexes

D. Pantazis, 2019, Inorganics.

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

D. Pantazis, J. McGrady, C. A. Murillo, 2008, Dalton transactions.

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

D. Pantazis, Samuel E. Neale, S. Macgregor, 2020, Dalton transactions.

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

M. Orio, D. Pantazis, Christiana A. Mitsopoulou, 2022, Magnetochemistry.

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

M. Orio, D. Pantazis, Rogelio J Gómez-Piñeiro, 2020, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

D. Pantazis, F. Neese, F. Molton, 2015, Dalton transactions.

Understanding and tuning the properties of redox-accumulating manganese helicates.

D. Pantazis, V. Krewald, 2016, Dalton transactions.

Water oxidation in oxygenic photosynthesis studied by magnetic resonance techniques

D. Pantazis, W. Lubitz, N. Cox, 2022, FEBS letters.

All‐electron scalar relativistic basis sets for the elements Rb–Xe

Frank Neese, Julian D Rolfes, Dimitrios A Pantazis, 2020, J. Comput. Chem..

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

D. Pantazis, R. McDonald, E. J. Derrah, 2010, Angewandte Chemie.

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

D. Pantazis, F. Maseras, R. Vilar, 2006, Journal of the American Chemical Society.

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

Frank Neese, Dimitrios A Pantazis, Daniel Aravena, 2016, Journal of chemical theory and computation.

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

Frank Neese, Dimitrios A Pantazis, Clark R Landis, 2008, Journal of chemical theory and computation.

A Highly Reactive Ruthenium Phosphido Complex Exhibiting Ru−P π-Bonding

D. Pantazis, E. J. Derrah, A. McDonald, 2007 .

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.

C. A. Russell, D. Pantazis, C. Butts, 2008, Chemical communications.

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

C. A. Russell, Jason M. Lynam, D. Pantazis, 2007, Chemistry.

Alkene Insertions into a Ru–PR2 Bond

D. Pantazis, R. McDonald, L. Rosenberg, 2016 .

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

C. A. Russell, D. Pantazis, J. McGrady, 2008, Dalton transactions.

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

D. Pantazis, F. Neese, M. Atanasov, 2011, Inorganic chemistry.

First-Principles Calculation of Transition Metal Hyperfine Coupling Constants with the Strongly Constrained and Appropriately Normed (SCAN) Density Functional and its Hybrid Variants

D. Pantazis, 2019 .

Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research.

M. Orio, D. Pantazis, 2021, Chemical communications.

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

D. Pantazis, F. Neese, C. Pollock, 2015, Journal of the American Chemical Society.

Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods

D. Pantazis, F. Neese, Romain Berraud-Pache, 2020, The journal of physical chemistry. B.

Theoretical Study on the Mechanism of Reaction of Ground-State Fe Atoms with Carbon Dioxide

D. Pantazis, A. Tsipis, C. Tsipis, 2004 .

Accurate Spin-State Energetics for Aryl Carbenes.

D. Pantazis, F. Neese, Reza Ghafarian Shirazi, 2018, Journal of chemical theory and computation.

Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet–triplet state splittings of aryl-carbenes

D. Pantazis, F. Neese, Reza Ghafarian Shirazi, 2020 .

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

Frank Neese, Dimitrios A. Pantazis, D. Pantazis, 2012, Theoretical Chemistry Accounts.

Spin-state energetics of manganese spin crossover complexes: Comparison of single-reference and multi-reference ab initio approaches

D. Pantazis, Christiana A. Mitsopoulou, Maria Drosou, 2021 .

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

D. Pantazis, 2019, Journal of chemical theory and computation.

Biological water oxidation.

D. Pantazis, F. Neese, W. Lubitz, 2013, Accounts of chemical research.

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

D. Pantazis, W. Sameera, W. M. C. Sameera, 2012, Journal of chemical theory and computation.

All-Electron Scalar Relativistic Basis Sets for the Actinides

Frank Neese, Dimitrios A. Pantazis, D. Pantazis, 2011 .

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

D. Pantazis, N. Cox, Satadal Paul, 2017, Inorganic chemistry.

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

D. Pantazis, F. Neese, Miho Isegawa, 2022, Journal of chemical theory and computation.

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

D. Pantazis, F. Neese, W. Lubitz, 2017, Journal of the American Chemical Society.

Crystalline Germanium(I) and Tin(I) Centered Radical Anions

D. Pantazis, N. Cox, M. Gardiner, 2022, Angewandte Chemie.

Intrastate cultural and socio-political influences and the realisation of national security: A two-level correlational analysis

D. Pantazis, 2021, Security and Defence Quarterly.

Redox Isomerism in the S3 State of the Oxygen‐Evolving Complex Resolved by Coupled Cluster Theory

D. Pantazis, Maria Drosou, 2021, Chemistry.

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

D. Pantazis, F. Neese, V. Krewald, 2019, Journal of inorganic biochemistry.

The S3 State of the Oxygen-Evolving Complex: Overview of Spectroscopy and XFEL Crystallography with a Critical Evaluation of Early-Onset Models for O–O Bond Formation

D. Pantazis, 2019, Inorganics.

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

D. Pantazis, F. Neese, V. Krewald, 2016, Physical chemistry chemical physics : PCCP.

A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding

D. Pantazis, F. Neese, W. Lubitz, 2015, Chemical science.

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

Frank Neese, Nicholas Cox, Wolfgang Lubitz, 2014, Science.

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

D. Pantazis, F. Neese, W. Lubitz, 2014, Physical chemistry chemical physics : PCCP.

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

D. Pantazis, F. Neese, W. Lubitz, 2014, Physical chemistry chemical physics : PCCP.

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

D. Pantazis, F. Neese, M. Retegan, 2013, Journal of chemical theory and computation.

Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective

D. Pantazis, F. Neese, Michael Roemelt, 2010 .

Structure of the oxygen-evolving complex of photosystem II: information on the S(2) state through quantum chemical calculation of its magnetic properties.

M. Orio, D. Pantazis, F. Neese, 2009, Physical chemistry chemical physics : PCCP.

Natural and Artificial Photosynthesis

D. Pantazis, 2021 .

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

D. Pantazis, F. Neese, Claire Mantel, 2015, Journal of the American Chemical Society.

Systematic High‐Accuracy Prediction of Electron Affinities for Biological Quinones

Achintya Kumar Dutta, Róbert Izsák, Christine E. Schulz, 2018, J. Comput. Chem..

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

D. Pantazis, F. Neese, Abhishek Sirohiwal, 2021, Journal of chemical theory and computation.

Chlorophyll excitation energies and structural stability of the CP47 antenna of photosystem II: a case study in the first-principles simulation of light-harvesting complexes†

D. Pantazis, F. Neese, Abhishek Sirohiwal, 2021, Chemical science.

Artificial photosynthesis: understanding water splitting in nature

D. Pantazis, F. Neese, W. Lubitz, 2015, Interface Focus.

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

Frank Neese, Thomas Bredow, Michael Bühl, 2008, Journal of chemical theory and computation.

Structure–Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations

D. Pantazis, F. Neese, S. DeBeer, 2021, Journal of the American Chemical Society.

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

D. Pantazis, N. Ioannidis, Maria Chrysina, 2019, The journal of physical chemistry. B.

All‐electron basis sets for heavy elements

Frank Neese, Dimitrios A. Pantazis, D. Pantazis, 2014 .

Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex?

D. Pantazis, F. Neese, P. Salvador, 2023, Journal of the American Chemical Society.

Principles of Natural Photosynthesis.

D. Pantazis, M. Retegan, V. Krewald, 2016, Topics in current chemistry.

Clues to how water splits during photosynthesis

D. Pantazis, 2023, Nature.

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

D. Pantazis, V. Psycharis, C. Raptopoulou, 2020, Inorganic chemistry.

C−C Coupling Constants, JCC, Are Reliable Probes for α-C−C Agostic Structures

D. Pantazis, L. Vendier, F. Maseras, 2009 .

Trinuclear terpyridine frustrated spin system with a Mn(IV)3O4 core: synthesis, physical characterization, and quantum chemical modeling of its magnetic properties.

M. Orio, D. Pantazis, F. Neese, 2009, Inorganic chemistry.

4.5 Challenges in Molecular Energy Research

Frank Neese, Eckhard Bill, Taras Petrenko, 2012 .

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

D. Pantazis, Abhishek Sirohiwal, 2022, Angewandte Chemie.

Light-induced water oxidation in photosynthesis

D. Pantazis, F. Neese, W. Lubitz, 2014 .

Synthesis and Computational Studies of Palladium(I) Dimers Pd2X2(PtBu2Ph)2 (X = Br, I): Phenyl versus Halide Bridging Modes

D. Pantazis, F. Maseras, R. Vilar, 2006 .

Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory

D. Pantazis, N. Zervos, J. Lii, 2023, Journal of Computer-Aided Molecular Design.

Recent developments in biological water oxidation.

D. Pantazis, F. Neese, W. Lubitz, 2016, Current opinion in chemical biology.

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

D. Pantazis, F. Neese, C. Pollock, 2015, Journal of the American Chemical Society.

All-Electron Scalar Relativistic Basis Sets for the Lanthanides.

D. Pantazis, F. Neese, 2009, Journal of chemical theory and computation.

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

D. Pantazis, F. Maseras, J. McGrady, 2007, Journal of chemical theory and computation.

Density functional theory

M. Orio, D. Pantazis, F. Neese, 2009, Photosynthesis Research.

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

D. Pantazis, Michael Roemelt, V. Krewald, 2018, Journal of chemical theory and computation.

Nature of S-States in the Oxygen-Evolving Complex Resolved by High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy

D. Pantazis, V. Krewald, Rebeca G Castillo, 2023, Journal of the American Chemical Society.

Comprehensive Evaluation of Models for Ammonia Binding to the Oxygen Evolving Complex of Photosystem II

D. Pantazis, Maria Drosou, 2024, The journal of physical chemistry. B.

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

Katie R. Meihaus, D. Pantazis, F. Neese, 2023, Science.

Correlating Structure with Spectroscopy in Ascorbate Peroxidase Compound II

D. Pantazis, Sinjini Bhattacharjee, Mursaleem Ansari, 2024, Journal of the American Chemical Society.