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Items: 1 to 50 of 65

1.

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

Ghafarian Shirazi R, Neese F, Pantazis DA, Bistoni G.

J Phys Chem A. 2019 Apr 18. doi: 10.1021/acs.jpca.9b01051. [Epub ahead of print]

PMID:
30938995
2.

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

Chrysina M, de Mendonça Silva JC, Zahariou G, Pantazis DA, Ioannidis N.

J Phys Chem B. 2019 Apr 11;123(14):3068-3078. doi: 10.1021/acs.jpcb.9b02317. Epub 2019 Mar 29.

PMID:
30888175
3.

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

Sirohiwal A, Neese F, Pantazis DA.

J Am Chem Soc. 2019 Feb 20;141(7):3217-3231. doi: 10.1021/jacs.8b13123. Epub 2019 Feb 6.

PMID:
30666866
5.

Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones.

Schulz CE, Dutta AK, Izsák R, Pantazis DA.

J Comput Chem. 2018 Nov 5;39(29):2439-2451. doi: 10.1002/jcc.25570. Epub 2018 Oct 3.

PMID:
30281169
6.

Accurate Spin-State Energetics for Aryl Carbenes.

Ghafarian Shirazi R, Neese F, Pantazis DA.

J Chem Theory Comput. 2018 Sep 11;14(9):4733-4746. doi: 10.1021/acs.jctc.8b00587. Epub 2018 Aug 28.

PMID:
30110157
7.

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

Roemelt M, Krewald V, Pantazis DA.

J Chem Theory Comput. 2018 Jan 9;14(1):166-179. doi: 10.1021/acs.jctc.7b01035. Epub 2017 Dec 20.

PMID:
29211960
8.

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

Retegan M, Pantazis DA.

J Am Chem Soc. 2017 Oct 18;139(41):14340-14343. doi: 10.1021/jacs.7b06351. Epub 2017 Sep 27.

PMID:
28948784
9.

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

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

J Am Chem Soc. 2017 Oct 18;139(41):14412-14424. doi: 10.1021/jacs.7b05263. Epub 2017 Oct 3.

PMID:
28921983
10.
11.

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

Paul S, Cox N, Pantazis DA.

Inorg Chem. 2017 Apr 3;56(7):3875-3888. doi: 10.1021/acs.inorgchem.6b02777. Epub 2017 Mar 14.

PMID:
28291351
12.

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

Krewald V, Pantazis DA.

Dalton Trans. 2016 Nov 29;45(47):18900-18908.

PMID:
27774547
13.

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

Isegawa M, Neese F, Pantazis DA.

J Chem Theory Comput. 2016 May 10;12(5):2272-84. doi: 10.1021/acs.jctc.6b00252. Epub 2016 Apr 25.

PMID:
27065224
14.

Recent developments in biological water oxidation.

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

Curr Opin Chem Biol. 2016 Apr;31:113-9. doi: 10.1016/j.cbpa.2016.02.007. Epub 2016 Mar 17. Review.

PMID:
26994742
15.

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

Aravena D, Neese F, Pantazis DA.

J Chem Theory Comput. 2016 Mar 8;12(3):1148-56. doi: 10.1021/acs.jctc.5b01048. Epub 2016 Feb 17.

PMID:
26839966
16.

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

Krewald V, Neese F, Pantazis DA.

Phys Chem Chem Phys. 2016 Apr 28;18(16):10739-50. doi: 10.1039/c5cp07213a.

PMID:
26762578
17.

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

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

Chem Sci. 2016 Jan 1;7(1):72-84. doi: 10.1039/c5sc03124a. Epub 2015 Nov 17.

18.

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

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

Inorg Chem. 2016 Jan 19;55(2):488-501. doi: 10.1021/acs.inorgchem.5b02578. Epub 2015 Dec 23. Review.

PMID:
26700960
19.

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

Beckwith MA, Ames W, Vila FD, Krewald V, Pantazis DA, Mantel C, Pécaut J, Gennari M, Duboc C, Collomb MN, Yano J, Rehr JJ, Neese F, DeBeer S.

J Am Chem Soc. 2015 Oct 14;137(40):12815-34. doi: 10.1021/jacs.5b00783. Epub 2015 Sep 29.

PMID:
26352328
20.

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

Rapatskiy L, Ames WM, Pérez-Navarro M, Savitsky A, Griese JJ, Weyhermüller T, Shafaat HS, Högbom M, Neese F, Pantazis DA, Cox N.

J Phys Chem B. 2015 Oct 29;119(43):13904-21. doi: 10.1021/acs.jpcb.5b04614. Epub 2015 Aug 26.

PMID:
26225537
21.

Principles of Natural Photosynthesis.

Krewald V, Retegan M, Pantazis DA.

Top Curr Chem. 2016;371:23-48. doi: 10.1007/128_2015_645. Review.

PMID:
26099285
22.

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

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

Dalton Trans. 2015 Jul 28;44(28):12757-70. doi: 10.1039/c5dt01776a.

PMID:
26089197
23.

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

Gennari M, Brazzolotto D, Pécaut J, Cherrier MV, Pollock CJ, DeBeer S, Retegan M, Pantazis DA, Neese F, Rouzières M, Clérac R, Duboc C.

J Am Chem Soc. 2015 Jul 8;137(26):8644-53. doi: 10.1021/jacs.5b04917. Epub 2015 Jun 29.

PMID:
26076066
24.

Artificial photosynthesis: understanding water splitting in nature.

Cox N, Pantazis DA, Neese F, Lubitz W.

Interface Focus. 2015 Jun 6;5(3):20150009. doi: 10.1098/rsfs.2015.0009. Review.

25.

Metal oxidation states in biological water splitting.

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

Chem Sci. 2015 Mar 1;6(3):1676-1695. doi: 10.1039/c4sc03720k. Epub 2015 Jan 9.

26.

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

Retegan M, Cox N, Pantazis DA, Neese F.

Inorg Chem. 2014 Nov 3;53(21):11785-93. doi: 10.1021/ic502081c. Epub 2014 Oct 23.

PMID:
25340874
27.

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

Shafaat HS, Griese JJ, Pantazis DA, Roos K, Andersson CS, Popović-Bijelić A, Gräslund A, Siegbahn PE, Neese F, Lubitz W, Högbom M, Cox N.

J Am Chem Soc. 2014 Sep 24;136(38):13399-409. doi: 10.1021/ja507435t. Epub 2014 Sep 15.

PMID:
25153930
28.

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

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

Science. 2014 Aug 15;345(6198):804-8. doi: 10.1126/science.1254910. Epub 2014 Aug 14.

29.

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

Retegan M, Cox N, Lubitz W, Neese F, Pantazis DA.

Phys Chem Chem Phys. 2014 Jun 28;16(24):11901-10. doi: 10.1039/c4cp00696h.

PMID:
24760184
30.

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

Lohmiller T, Krewald V, Navarro MP, Retegan M, Rapatskiy L, Nowaczyk MM, Boussac A, Neese F, Lubitz W, Pantazis DA, Cox N.

Phys Chem Chem Phys. 2014 Jun 28;16(24):11877-92. doi: 10.1039/c3cp55017f.

PMID:
24525937
31.

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

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

Proc Natl Acad Sci U S A. 2013 Sep 24;110(39):15561-6. doi: 10.1073/pnas.1304334110. Epub 2013 Sep 10.

32.

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

Retegan M, Neese F, Pantazis DA.

J Chem Theory Comput. 2013 Aug 13;9(8):3832-42. doi: 10.1021/ct400477j. Epub 2013 Jul 30.

PMID:
26584129
33.

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

Krewald V, Neese F, Pantazis DA.

J Am Chem Soc. 2013 Apr 17;135(15):5726-39. doi: 10.1021/ja312552f. Epub 2013 Apr 8.

PMID:
23527603
34.

Biological water oxidation.

Cox N, Pantazis DA, Neese F, Lubitz W.

Acc Chem Res. 2013 Jul 16;46(7):1588-96. doi: 10.1021/ar3003249. Epub 2013 Mar 18. Review.

PMID:
23506074
35.

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

Pantazis DA, Ames W, Cox N, Lubitz W, Neese F.

Angew Chem Int Ed Engl. 2012 Sep 24;51(39):9935-40. doi: 10.1002/anie.201204705. Epub 2012 Aug 21.

PMID:
22907906
36.

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

Sameera WM, Pantazis DA.

J Chem Theory Comput. 2012 Aug 14;8(8):2630-45. doi: 10.1021/ct3002305. Epub 2012 Aug 2.

PMID:
26592108
37.

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

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

J Am Chem Soc. 2011 Dec 14;133(49):19743-57. doi: 10.1021/ja2041805. Epub 2011 Nov 17.

PMID:
22092013
38.

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

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

Inorg Chem. 2011 Aug 15;50(16):7460-77. doi: 10.1021/ic200196k. Epub 2011 Jul 11.

PMID:
21744845
39.

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.

Su JH, Cox N, Ames W, Pantazis DA, Rapatskiy L, Lohmiller T, Kulik LV, Dorlet P, Rutherford AW, Neese F, Boussac A, Lubitz W, Messinger J.

Biochim Biophys Acta. 2011 Jul;1807(7):829-40. doi: 10.1016/j.bbabio.2011.03.002. Epub 2011 Mar 22.

40.

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.

Cox N, Rapatskiy L, Su JH, Pantazis DA, Sugiura M, Kulik L, Dorlet P, Rutherford AW, Neese F, Boussac A, Lubitz W, Messinger J.

J Am Chem Soc. 2011 Mar 16;133(10):3635-48. doi: 10.1021/ja110145v. Epub 2011 Feb 22. Erratum in: J Am Chem Soc. 2011 Sep 7;133(35):14149.

PMID:
21341708
41.

What is not required to make a single molecule magnet.

Neese F, Pantazis DA.

Faraday Discuss. 2011;148:229-38; discussion 299-314.

PMID:
21322486
42.

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

Boulho C, Oulié P, Vendier L, Etienne M, Pimienta V, Locati A, Bessac F, Maseras F, Pantazis DA, McGrady JE.

J Am Chem Soc. 2010 Oct 13;132(40):14239-50. doi: 10.1021/ja1061505.

PMID:
20858013
43.

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

Lassalle-Kaiser B, Hureau C, Pantazis DA, Pushkar Y, Guillot R, Yachandra VK, Yano J, Neese F, Anxolabéhère-Mallart E.

Energy Environ Sci. 2010 Jul 1;3(7):924-938.

44.

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

Pantazis DA, Krewald V, Orio M, Neese F.

Dalton Trans. 2010 May 28;39(20):4959-67. doi: 10.1039/c001286f. Epub 2010 Apr 23.

PMID:
20419188
45.

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

Derrah EJ, Pantazis DA, McDonald R, Rosenberg L.

Angew Chem Int Ed Engl. 2010 Apr 26;49(19):3367-70. doi: 10.1002/anie.201000356. No abstract available.

PMID:
20358572
46.

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

Baffert C, Orio M, Pantazis DA, Duboc C, Blackman AG, Blondin G, Neese F, Deronzier A, Collomb MN.

Inorg Chem. 2009 Nov 2;48(21):10281-8. doi: 10.1021/ic901409y.

PMID:
19795871
47.

All-Electron Scalar Relativistic Basis Sets for the Lanthanides.

Pantazis DA, Neese F.

J Chem Theory Comput. 2009 Sep 8;5(9):2229-38. doi: 10.1021/ct900090f. Epub 2009 Aug 12.

PMID:
26616609
48.

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

Orio M, Pantazis DA, Petrenko T, Neese F.

Inorg Chem. 2009 Aug 3;48(15):7251-60. doi: 10.1021/ic9005899.

PMID:
19722694
49.

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

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

Phys Chem Chem Phys. 2009 Aug 21;11(31):6788-98. doi: 10.1039/b907038a. Epub 2009 Jun 23.

PMID:
19639153
50.

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.

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

Chemistry. 2009;15(20):5108-23. doi: 10.1002/chem.200802456.

PMID:
19326375

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