Publications

K. Hou, J. Börgel, H. Z. H. Jiang, D. J. SantaLucia, H. Kwon, H. Zhuang, K. Chakarawet, R. C. Rohde, J. W. Taylor, C. Dun, M. V. Paley, A. B. Turkiewicz, J. G. Park, H. Mao, Z. Zhu, E. E. Alp, J. Zhao, M. Y. Hu, B. Lavina, S. Peredkov, X. Lv, J. Oktawiec, K. R. Meihaus, D. A. Pantazis, M. Vandone, V. Colombo, E. Bill, J. J. Urban, R. D. Britt, F. Grandjean, G. J. Long, S. DeBeer, F. Neese, J. A. Reimer, J. R. Long

Science 2023, 382, 547-553.

138. Triplet States in the Reaction Center of Photosystem II

S. Bhattacharjee, F. Neese, D. A. Pantazis

Chem. Sci. 2023, 14, 9503-9516. [open access]

137. Structure and flexibility of copper-modified DNA G-quadruplexes investigated by ¹⁹F ENDOR at 34 GHz

S. L. Schumann, S. Kotnig, Y. Kutin, M. Drosou, L. M. Stratmann, Y. Streltsova, A. Schnegg, D. A. Pantazis, G. H. Clever, M. Kasanmascheff

Chem. Eur. J. 2023, 29, e202302527. [open access]

136. Conformational Energies of Reference Organic Molecules: Benchmarking of Common Efficient Computational Methods Against Coupled Cluster Theory

I. Stylianakis, N. Zervos, D. A. Pantazis, A. Kolocouris

J. Comput. Aided Mol. Des. 2023, 37, 607–656. [open access]

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

M. Drosou, G. Comas-Vilà, F. Neese, P. Salvador, D. A. Pantazis

J. Am. Chem. Soc. 2023, 145, 10604-10621. [open access]

134. Clues to how water splits during photosynthesis

D. A. Pantazis

Nature 2023, 617, 468-469.

133. Alternative Fast and Slow Charge-Separation Pathways in Photosystem II

M. Capone, A. Sirohiwal, M. Aschi, D. A. Pantazis, I. Daidone

Angew. Chem. Int. Ed. 2023, 62, e202216276. [open access]

132. Synthesis, structural, magnetic and spectroscopic characterization of iron(III) complexes with in situ formed ligands from methyl-2-pyridyl ketone transformations

S. Tzani, M. Pissas, V. Psycharis, D. A. Pantazis, Y. Sanakis, C. P. Raptopoulou

Dalton Trans. 2023, 52, 1582-1594. [open access]

131. Copper Complexes with Diazoolefin Ligands and their Photochemical Conversion into Alkenylidene Complexes

B. Kooij, P. Varava, F. Fadaei-Tirani, R. Scopelliti, D. A. Pantazis, G. P. Van Trieste III, D. C. Powers, K. Severin

Angew. Chem. Int. Ed. 2023, 62, e202214899. [open access]

130. Selective Incorporation of 5-Hydroxytryptophan Blocks Long Range Electron Transfer in Oxalate Decarboxylase

A. J. Pastore, A. Montoya, M. Kamat, K. B. Basso, J. S. Italia, A. Chatterjee, M. Drosou, D. A. Pantazis, A. Angerhofer

Protein Sci. 2023, 32, e4537.

129. Water Oxidation in Oxygenic Photosynthesis Studied by Magnetic Resonance Techniques

W. Lubitz, D. A. Pantazis, N. Cox

FEBS Lett. 2023, 597, 6-29. [open access]

128. Functional Water Networks in Fully Hydrated Photosystem II

A. Sirohiwal, D. A. Pantazis

J. Am. Chem. Soc. 2022, 144, 22035-22050. [open access]

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

O. Planas, V. Peciukenas, M. Leutzsch, N. Nöthling, D. A. Pantazis, J. Cornella

J. Am. Chem. Soc. 2022, 144, 14489-14504. [open access]

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

M. Drosou, C. A. Mitsopoulou, D. A. Pantazis

J. Chem. Theory Comput. 2022, 18, 3538-3548. [open access]

125. Decoding the Ambiguous EPR Signals in the Lytic Polysaccharide Monooxygenase from Photorhabdus luminescens

R. J. Gómez-Piñeiro, M. Drosou, S. Bertaina, C. Decroos, A. J. Simaan, D. A. Pantazis, M. Orio

Inorg. Chem. 2022, 61, 8022-8035. [open access]

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

M. Drosou, C. A. Mitsopoulou, M. Orio, D. A. Pantazis

Magnetochemistry 2022, 8, 36. [open access]

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

L. F. Lim, M. Judd, P. Vasko, M. G. Gardiner, D. A. Pantazis, N. Cox, J. Hicks

Angew. Chem. Int. Ed. 2022, 61, e202201248. [open access]

122. The Electronic Origin of Far-Red-Light-Driven Oxygenic Photosynthesis

A. Sirohiwal, D. A. Pantazis

Angew. Chem. Int. Ed. 2022, 61, e202200356. [open access]

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

S. Bhattacharjee, M. Isegawa, M. Garcia-Ratés, F. Neese, D. A. Pantazis

J. Chem. Theory Comput. 2022, 18, 1619-1632. [open access]

120. Characterization of a Triplet Vinylidene

Y. Kutin, J. Reitz, P. W. Antoni, A. Savitsky, D. A. Pantazis, M. Kasanmascheff, M. M. Hansmann

J. Am. Chem. Soc. 2021, 143, 21410-21415. [open access]

119. Electrostatic profiling of photosynthetic pigments: implications for directed spectral tuning

A. Sirohiwal, D. A. Pantazis

Phys. Chem. Chem. Phys. 2021, 23, 24677-24684. [open access]

118. Biological water splitting

D. A. Pantazis

in Hydrogen Production and Energy Transition (Vol. 1 of Energy, Environment and New Materials), Ed: M. Van de Voorde. De Gruyter, Berlin, 2021, 427-468.

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

G. Singh, S. Gamboa, M. Orio, D. A. Pantazis, M. Roemelt

Theor. Chem. Acc. 2021, 140, 139. [open access]

116. Redox Isomerism in the S₃ State of the Oxygen-Evolving Complex Resolved by Coupled Cluster Theory

M. Drosou, D. A. Pantazis

Chem. Eur. J. 2021, 27, 12815-12825. [open access]
(QBIC Society Special Collection)

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

M. Drosou, C. A. Mitsopoulou, D. A. Pantazis

Polyhedron 2021, 208, 115399.

114. 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

K. Nano, G. Zahariou, P.-C. Ioannou, M. M. Alam, D. A. Pantazis, C. P. Raptopoulou, V. Psycharis, Y. Sanakis, P. Kyritsis

Polyhedron 2021, 207, 115374.

113. Isolation and reactivity of an elusive diazoalkene

P. W. Antoni, C. Golz, J. J. Holstein, D. A. Pantazis, M. M. Hansmann

Nat. Chem. 2021, 13, 587-593.

112. Orientational Jahn–Teller Isomerism in the Dark-Stable State of Nature’s Water Oxidase

M. Drosou, G. Zahariou, D. A. Pantazis

Angew. Chem. Int. Ed. 2021, 60, 13493-13499. [open access]

111. The reactivity of the imine bond within polynuclear nickel(II) complexes

M. Siedzielnik, D. A. Pantazis, J. Bruniecki, K. A. Kaniewska-Laskowska, A. Dołęga

Crystals 2021, 11, 512. [open access]

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

C. E. Schulz, M. van Gastel, D. A. Pantazis, F. Neese

Inorg. Chem. 2021, 60, 7399-7412. [open access]

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

M. Orio, D. A. Pantazis

Chem. Commun. 2021, 57, 3952-3974. [Cover article] [open access]

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

C. E. Schulz, R. G. Castillo, D. A. Pantazis, S. DeBeer, F. Neese

J. Am. Chem. Soc. 2021, 143, 6560-6577. [open access]

107. Natural and Artificial Photosynthesis

D. A. Pantazis

in Solar-to-Chemical Conversion: Photocatalytic and Photoelectrochemical Processes, Ed: H. Sun. Wiley-VCH, Weinheim, 2021, 41-76.

106. 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

A. Sirohiwal, F. Neese, D. A. Pantazis

Chem. Sci. 2021, 12, 4463-4476. [open access]

105. How can we predict accurate electrochromic shifts for biochromophores? A case study on the photosynthetic reaction center

A. Sirohiwal, F. Neese, D. A. Pantazis

J. Chem. Theory Comput. 2021, 17, 1858-1873. [open access]

104. Arrested substrate binding resolves catalytic intermediates in higher-plant water oxidation

G. Zahariou, N. Ioannidis, Y. Sanakis, D. A. Pantazis

Angew. Chem. Int. Ed. 2021, 60, 3156-3162. [open access]

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

R. G. Belli, D. A. Pantazis, R. McDonald, L. Rosenberg

Angew. Chem. Int. Ed. 2021, 60, 2379-2384.

102. Comparison of density functional and correlated wave function methods for the prediction of Cu(II) hyperfine coupling constants

R. J. Gómez-Piñeiro, D. A. Pantazis, M. Orio

ChemPhysChem 2020, 21, 2667-2679. [open access]

101. Protein matrix control of reaction center excitation in Photosystem II

A. Sirohiwal, F. Neese, D. A. Pantazis

J. Am. Chem. Soc. 2020, 142, 18174-18190. [open access]

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

A. Sirohiwal, R. Berraud-Pache, F. Neese, R. Izsák, D. A. Pantazis

J. Phys. Chem. B 2020, 124, 8761–8771. [open access]

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

D. A. Pantazis

Chem. Phys. Lett. 2020, 753, 137629.

98. All-Electron Scalar Relativistic Basis Sets for the Elements Rb-Xe

J. D. Rolfes, F. Neese, D. A. Pantazis

J. Comput. Chem. 2020, 41, 1842-1849. [open access]

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

R. G. Shirazi, D. A. Pantazis, F. Neese

Mol. Phys. 2020, 118, e1764644. [open access]

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

S. E. Neale, D. A. Pantazis, S. A. Macgregor

Dalton Trans. 2020, 49, 6478-6487. [open access]

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

N. Cox, D. A. Pantazis, W. Lubitz

Annu. Rev. Biochem. 2020, 89, 795-820.

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

N.-A. Stamos, E. Ferentinos, M. Chrysina, C. P. Raptopoulou, V. Psycharis, Y. Sanakis, D. A. Pantazis, P. Kyritsis, G. Mitrikas

Inorg. Chem. 2020, 59, 3666-3676.

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

Z. Mathe, D. A. Pantazis, H. B. Lee, R. Gnewkow, B. E. Van Kuiken, T. Agapie, S. DeBeer

Inorg. Chem. 2019, 58, 16292-16301. [Cover article] [open access]

92. Orbital Entanglement Analysis of Exchange-Coupled Systems

C. J. Stein, D. A. Pantazis, V. Krewald

J. Phys. Chem. Lett. 2019, 10, 6762-6770.

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

D. A. Pantazis

Magnetochemistry 2019, 5, 69. [open access]

90. Implications of Structural Heterogeneity for the Electronic Structure of the Final Oxygen-Evolving Intermediate in Photosystem II

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

J. Inorg. Biochem. 2019, 199, 110797.

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

D. A. Pantazis

Inorganics 2019, 7, 57. [open access]
(Special Issue: Applications of Density Functional Theory in Inorganic Chemistry)

88. 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. A. Pantazis

Inorganics 2019, 7, 55. [open access]
(Special Issue: Recent Advances in Water Oxidation Catalysis)

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

R. G. Shirazi, F. Neese, D. A. Pantazis, G. Bistoni

J. Phys. Chem. A 2019, 123, 5081-5090. [Cover article] [open access]

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

M. Chrysina, J. C. d. M. Silva, G. Zahariou, D. A. Pantazis, N. Ioannidis

J. Phys. Chem. B 2019, 123, 3068-3078. [open access]

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

M. Roemelt, D. A. Pantazis

Adv. Theory Simul. 2019, 1800201.

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

A. Sirohiwal, F. Neese, D. A. Pantazis

J. Am. Chem. Soc. 2019, 141, 3217-3231. [open access]

83. 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. A. Pantazis

J. Chem. Theory Comput. 2019, 15, 938-948. [open access]

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

V. Krewald, D. A. Pantazis

in Transition Metals in Coordination Environments: Computational Chemistry and Catalysis Viewpoints, Eds: E. Broclawik, T. Borowski, M. Radoń. Springer, Berlin, 2019, 91-120.

81. Missing Pieces in the Puzzle of Biological Water Oxidation

D. A. Pantazis

ACS Catal. 2018, 8, 9477-9507.

80. Systematic high-accuracy prediction of electron affinities for biological quinones

C. E. Schulz, A. K. Dutta, R. Izsák, D. A. Pantazis

J. Comput. Chem. 2018, 39, 2439-2451.

79. Accurate spin-state energetics for aryl carbenes

R. G. Shirazi, F. Neese, D. A. Pantazis

J. Chem. Theory Comput. 2018, 14, 4733-4746.

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

M. Roemelt, V. Krewald, D. A. Pantazis

J. Chem. Theory Comput. 2018, 14, 166-179.

77. Differences in the active site of water oxidation among photosynthetic organisms

M. Retegan, D. A. Pantazis

J. Am. Chem. Soc. 2017, 139, 14340-14343. [Cover article]

76. The first state in the catalytic cycle of the water-oxidizing enzyme: Identification of a water-derived μ-hydroxo bridge

T. Lohmiller, V. Krewald, A. Sedoud, A. W. Rutherford, F. Neese, W. Lubitz, D. A. Pantazis, N. Cox

J. Am. Chem. Soc. 2017, 139, 14412-14424.

75. What can we learn from a biomimetic model of nature’s oxygen-evolving complex?

S. Paul, N. Cox, D. A. Pantazis

Inorg. Chem. 2017, 56, 3875-3888.

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

S. Paul, F. Neese, D. A. Pantazis

Green Chem. 2017, 19, 2309-2325. [open access]

73. Alkene insertions into a Ru-PR₂ bond

K. M. E. Burton, D. A. Pantazis, R. G. Belli, R. McDonald, L. Rosenberg

Organometallics, 2016, 35, 3970–3980. [ACS Editors' Choice]

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

V. Krewald, D. A. Pantazis

Dalton Trans. 2016, 45, 18900-18908.

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

M. Retegan, D. A. Pantazis

Chem. Sci. 2016, 7, 6463-6476. [open access]

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

K. C. Christoforidis, D. A. Pantazis, L. L. Bonilla, E. Bletsa, M. Louloudi, Y. Deligiannakis

J. Catal. 2016, 344, 768-777.

69. Ionization energies and aqueous redox potentials of organic molecules: comparison of DFT, correlated ab initio theory and pair natural orbital approaches

M. Isegawa, F. Neese, D. A. Pantazis

J. Chem. Theory Comput. 2016, 12, 2272-2284.

68. Improved segmented all-electron relativistically contracted basis sets for the lanthanides

D. Aravena, F. Neese, D. A. Pantazis

J. Chem. Theory Comput. 2016, 12, 1148-1156.

67. Redox potential tuning by redox-inactive cations in Nature’s water oxidizing catalyst and synthetic analogues

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

Phys. Chem. Chem. Phys. 2016, 18, 10739-10750.

66. Recent developments in biological water oxidation

M. Pérez-Navarro, F. Neese, W. Lubitz, D. A. Pantazis, N. Cox

Curr. Opin. Chem. Biol. 2016, 31, 113-119.

65. Spin state as a marker for the structural evolution of nature’s water-splitting catalyst

V. Krewald, M. Retegan, F. Neese, W. Lubitz, D. A. Pantazis, N. Cox

Inorg. Chem. 2016, 55, 488-501.

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

M. Retegan, V. Krewald, F. Mamedov, F. Neese, W. Lubitz, N. Cox, D. A. Pantazis

Chem. Sci. 2016, 7, 72-84. [Cover article]

63. Principles of natural photosynthesis

V. Krewald, M. Retegan, D. A. Pantazis

in Top. Curr. Chem., Eds: C. Chen, H. Tüysüz. Springer, Berlin, 2016, 371, 23-48.

62. Resolving the manganese oxidation states in the oxygen-evolving catalyst of natural photosynthesis

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

Isr. J. Chem. 2015, 55, 1219-1232.

61. How accurately can extended X-ray absorption spectra be predicted from first principles? Implications for modeling the oxygen-evolving complex in Photosystem II

M. A. Beckwith, W. Ames, F. D. Vila, V. Krewald, D. A. Pantazis, C. Mantel, J. Pecaut, M. Gennari, C. Duboc, M.-N. Collomb, J. Yano, J. J. Rehr, F. Neese, S. DeBeer

J. Am. Chem. Soc. 2015, 137, 12815-12834.

60. Characterization of oxygen bridged manganese model complexes using multifrequency ¹⁷O-hyperfine EPR spectroscopies and density functional theory

L. Rapatskiy, W. Ames, M. Pérez Navarro, A. Savitsky, J. J. Griese, T. Weyhermüller, H. S. Shafaat, M. Högbom, F. Neese, D. A. Pantazis, N. Cox

J. Phys. Chem. B 2015, 119, 13904-13921.

59. Dioxygen activation and catalytic reduction to hydrogen peroxide by a thiolate-bridged dimanganese(II) complex with a pendant thiol

M. Gennari, D. Brazzolotto, J. Pecaut, M. Cherrier, C. Pollock, S. DeBeer, M. Retegan, D. A. Pantazis, F. Neese, M. Rouzieres, R. Clérac, C. Duboc

J. Am. Chem. Soc. 2015, 137, 8644-8653.

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

B. Gerey, M. Gennari, E. Gouré, J. Pécaut, A. Blackman, D. A. Pantazis, F. Neese, F. Molton, J. Fortage, C. Duboc, M.-N. Collomb

Dalton Trans. 2015, 44, 12757-12770.

57. Metal oxidation states in biological water splitting

V. Krewald, M. Retegan, N. Cox, J. Messinger, W. Lubitz, S. DeBeer, F. Neese, D. A. Pantazis

Chem. Sci. 2015, 6, 1676-1695. [open access]
(Highlighted in RSC's Chemistry World, in Comp. Chem. Highlights, and in Scientific American)

56. Artificial photosynthesis: understanding water splitting in nature

N. Cox, D. A. Pantazis, F. Neese, W. Lubitz

Interface Focus 2015, 5, 20150009.

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

M. Retegan, N. Cox, D. A. Pantazis, F. Neese

Inorg. Chem. 2014, 53, 11785-11793.

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

N. Cox, M. Retegan, F. Neese, D. A. Pantazis, A. Boussac, W. Lubitz

Science 2014, 345, 804-808.

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

H. S. Shafaat, J. J. Griese, D. A. Pantazis, K. Roos, C. S. Andersson, A. Popović-Bijelić, A. Gräslund, P. E. M. Siegbahn, F. Neese, W. Lubitz, M. Högbom, N. Cox

J. Am. Chem. Soc. 2014, 136, 13399-13409.

52. All-electron basis sets for heavy elements

D. A. Pantazis, F. Neese

WIREs Comput. Mol. Sci. 2014, 4, 363-374.

51. The first tyrosyl radical intermediate formed in the S₂–S₃ transition of Photosystem II

M. Retegan, N. Cox, W. Lubitz, F. Neese, D. A. Pantazis

Phys. Chem. Chem. Phys. 2014, 16, 11901-11910. [open access]

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

T. Lohmiller, V. Krewald, M. Pérez-Navarro, M. Retegan, L. Rapatskiy, M. M. Nowaczyk, A. Boussac, F. Neese, W. Lubitz, D. A. Pantazis, N. Cox

Phys. Chem. Chem. Phys. 2014, 16, 11877-11892. [open access]

49. Oxygen-evolving Photosystem II

D. A. Pantazis, N. Cox, W. Lubitz, F. Neese

in Encyclopedia of Inorganic and Bioinorganic Chemistry, Ed: A. Messerschmidt. John Wiley & Sons 2014 online edition.

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

M. Pérez Navarro, W. M. Ames, H. Nilsson, T. Lohmiller, D. A. Pantazis, L. Rapatskiy, M. M. Nowaczyk, F. Neese, A. Boussac, J. Messinger, W. Lubitz, N. Cox

Proc. Natl. Acad. Sci. U.S.A. 2013, 110, 15561-15566.

47. Convergence of QM/MM and cluster models for the spectroscopic properties of the oxygen-evolving complex in photosystem II

M. Retegan, F. Neese, D. A. Pantazis

J. Chem. Theory Comput. 2013, 9, 3832-3842.

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

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

J. Am. Chem. Soc. 2013, 135, 5726-5739.

45. Biological water oxidation

N. Cox, D. A. Pantazis, F. Neese, W. Lubitz

Acc. Chem. Res. 2013, 46, 1588-1596.

44. Challenges in molecular energy research

S. DeBeer, M. van Gastel, E. Bill, S. Ye, T. Petrenko, D. A. Pantazis, F. Neese

in Chemical Energy Storage (Ed: R. Schlögl), De Gruyter: Berlin, 2013, 353-377.

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

D. A. Pantazis, F. Neese

Theor. Chem. Acc. 2012, 131, 1292.

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

D. A. Pantazis, W. Ames, N. Cox, W. Lubitz, F. Neese

Angew. Chem., Int. Ed. 2012, 51, 9935-9940. [VIP paper, cover article]

41. A hierarchy of methods for the energetically accurate modeling of isomerism in monosaccharides

W. M. C. Sameera, D. A. Pantazis

J. Chem. Theory Comput. 2012, 8, 2630-2645. [Featured in Computational Chemistry Highlights]

40. Theoretical evaluation of structural models of the S₂ state in the Oxygen Evolving Complex of Photosystem II: protonation states and magnetic interactions

W. Ames, D. A. Pantazis, V. Krewald, N. Cox, J. Messinger, W. Lubitz, F. Neese

J. Am. Chem. Soc. 2011, 133, 19743-19757.

39. Benzonitrile adducts of terminal diarylphosphido complexes: preparative sources of “Ru=PR₂”

M.-A. M. Hoyle, D. A. Pantazis, H. M. Burton, R. McDonald, L. Rosenberg

Organometallics 2011, 30, 6458-6465.

38. The electronic structures of the S₂ states of the oxygen evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanol

J.-H. Su, N. Cox, W. Ames, D. A. Pantazis, L. Rapatskiy, T. Lohmiller, L. V. Kulik, P. Dorlet, A. W. Rutherford, F. Neese, A. Boussac, W. Lubitz, J. Messinger

Biochim. Biophys. Acta-Bioenerg. 2011, 1807, 829-840.

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

M. Atanasov, D. Ganyushin, D. A. Pantazis, K. Sivalingam, F. Neese

Inorg. Chem. 2011, 50, 7460-7477.

36. All-electron scalar relativistic basis sets for the actinides

D. A. Pantazis, F. Neese

J. Chem. Theory Comput. 2011, 7, 677-684.

35. The effect of Ca²⁺/Sr²⁺ substitution on the electronic structure of the oxygen-evolving complex of photosystem II: A combined multi-frequency EPR, ⁵⁵Mn-ENDOR and DFT study of the S₂ state

N. Cox, L. Rapatskiy, J.-H. Su, D. A. Pantazis, M. Sugiura, L. Kulik, P. Dorlet, A. W. Rutherford, F. Neese, A. Boussac, W. Lubitz, J. Messinger

J. Am. Chem. Soc. 2011, 133, 3635-3648.

34. What is not required to make a single molecule magnet

F. Neese, D. A. Pantazis

Faraday Discuss. 2011, 148, 229-238. [Top-10 most read]

33. Dealing with complexity in open-shell transition metal chemistry from a theoretical perspective: reaction pathways, bonding, spectroscopy, and magnetic properties

F. Neese, W. Ames, G. Christian, M. Kampa, D. G. Liakos, D. A. Pantazis, M. Roemelt, P. Surawatanawong, S. Ye

Adv. Inorg. Chem. 2010, 62, 301-349.

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

C. Boulho, P. Oulié, L. Vendier, M. Etienne, V. Pimienta, A. Locati, F. Bessac, F. Maseras, D. A. Pantazis, J. E. McGrady

J. Am. Chem. Soc. 2010, 132, 14239-14250.

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

D. A. Pantazis, V. Krewald, M. Orio, F. Neese

Dalton Trans. 2010, 39, 4959-4967.

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

B. Lassalle-Kaiser, C. Hureau, D. A. Pantazis, Y. Pushkar, R. Guillot, V. K. Yachandra, J. Yano, F. Neese, E. Anxolabéhère-Mallart

Energy Environ. Sci. 2010, 3, 924-938.

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

E. J. Derrah, D. A. Pantazis, R. McDonald, L. Rosenberg

Angew. Chem. Int. Ed. 2010, 49, 3367-3370.

28. Trinuclear terpyridine frustrated spin system with a Mn^IV₃O₄ core: synthesis, physical characterization, and quantum chemical modeling of its magnetic properties

C. Baffert, M. Orio, D. A. Pantazis, C. Duboc, A. G. Blackman, G. Blondin, F. Neese, A. Deronzier, M.-N. Collomb

Inorg. Chem. 2009, 48, 10281-10288.

27. All-electron scalar relativistic basis sets for the lanthanides

D. A. Pantazis, F. Neese

J. Chem. Theory Comput. 2009, 5, 2229-2238.

26. Structure of the oxygen-evolving complex of photosystem II: information on the S₂ state through quantum chemical calculation of its magnetic properties

D. A. Pantazis, M. Orio, T. Petrenko, S. Zein, W. Lubitz, J. Messinger, F. Neese

Phys. Chem. Chem. Phys. 2009, 11, 6788-6798. [Cover article]

25. Magnetic and spectroscopic properties of mixed valence Manganese(III,IV) dimers: A systematic study using broken symmetry Density Functional Theory

M. Orio, D. A. Pantazis, T. Petrenko, F. Neese

Inorg. Chem. 2009, 48, 7251-7260.

24. Density Functional Theory (Biophysical techniques in photosynthesis and related processes)

M. Orio, D. A. Pantazis, F. Neese

Photosynth. Res. 2009, 102, 443-453. [open access]

23. 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

D. A. Pantazis, M. Orio, T. Petrenko, S. Zein, E. Bill, W. Lubitz, J. Messinger, F. Neese

Chem.-Eur. J. 2009, 15, 5108-5123.

22. C-C coupling constants, J_CC, are reliable probes for α-C-C agostic structures

C. Boulho, T. Keys, Y. Coppel, L. Vendier, M. Etienne, A. Locati, F. Bessac, F. Maseras, D. A. Pantazis, J. E. McGrady

Organometallics 2009, 28, 940-943.

21. Geometries of third-row transition metal complexes from density functional theory

M. Bühl, C. Reimann, D. A. Pantazis, T. Bredow, F. Neese

J. Chem. Theory Comput. 2008, 4, 1449-1459.

20. Promotion of phosphaalkyne cyclooligomerisation by a Sb(V) to Sb(III) redox process

C. Fish, M. Green, R. J. Kilby, J. E. McGrady, D. A. Pantazis, C. A. Russell

Dalton Trans. 2008, 3753-3758.

19. All-electron scalar relativistic basis sets for third-row transition metal atoms

D. A. Pantazis, X.-Y. Chen, C. R. Landis, F. Neese

J. Chem. Theory Comput. 2008, 4, 908-919.

18. On the origin of α- and β-agostic distortions in early-transition-metal alkyl complexes

D. A. Pantazis, J. E. McGrady, M. Besora, F. Maseras, M. Etienne

Organometallics 2008, 27, 1128-1134.

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

D. A. Pantazis, C. A. Murillo, J. E. McGrady

Dalton Trans. 2008, 608-614.

16. 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. P. Butts, M. Green, T. N. Hooper, R. J. Kilby, J. E. McGrady, D. A. Pantazis, C. A. Russell

Chem. Commun. 2008, 856-858.

15. Critical role of the correlation functional in DFT descriptions of an agostic niobium complex

D. A. Pantazis, J. E. McGrady, F. Maseras, M. Etienne

J. Chem. Theory Comput. 2007, 3, 1329-1336.

14. Evidence for a S_N2-type pathway for phosphine exchange in phosphine-phosphenium cations, [R₂P–PR'₃]⁺

J. M. Slattery, C. Fish, M. Green, T. N. Hooper, J. C. Jeffery, R. J. Kilby, J. M. Lynam, J. E. McGrady, D. A. Pantazis, C. A. Russell, C. E. Willans

Chem.-Eur. J. 2007, 13, 6967-6974.

13. A highly reactive ruthenium phosphide complex exhibiting Ru-P π-bonding

E. J. Derrah, D. A. Pantazis, R. McDonald, L. Rosenberg

Organometallics 2007, 26, 1473-1482.

12. Synthesis and computational studies of palladium(I) dimers Pd₂X₂(P^tBu₂Ph)₂ (X=Br,I): phenyl vs halide bridging modes

U. Christmann, D. A. Pantazis, J. Benet-Buchholz, J. E. McGrady, F. Maseras, R. Vilar

Organometallics 2006, 25, 5990-5995.

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

C. Fish, M. Green, J. C. Jeffery, R. J. Kilby, J. M. Lynam, J. E. McGrady, D. A. Pantazis, C. A. Russell, C. E. Willans

Angew. Chem. Int. Ed. 2006, 45, 6685-6689.

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

U. Christmann, D. A. Pantazis, J. Benet-Buchholz, J. E. McGrady, F. Maseras, R. Vilar