A. G. Tebo, R. Garcia-Serres, A. L. Speelman, C. Tard, O. Seneque, J.-M. Latour, J. Penner-Hahn, N. Lehnert, V. L. Pecoraro
"Development of a rubredoxin-type center embedded in a de novo designed three-helix bundle"
Manuscript in preparation

C. J. White, A. L. Speelman, C. Kupper, S. Demeshko, F. Meyer, J. P. Shanahan, E. E. Alp, M. Hu, J. Zhao, N. Lehnert
"The Semireduced Mechanism for Nitric Oxide Reduction by Non-Heme Diiron Complexes that Model Flavodiiron NO Reductases"
Submitted for publication

K. Oohora, H. Meichin, L. Zhao, M. W. Wolf, A. Nakayama, J. Hasegawa, N. Lehnert, T. Hayashi
"Catalytic Cyclopropanation by Myoglobin Reconstituted with Iron Porphycene: Acceleration of Catalysis due to Rapid Formation of the Carbene Species"
J. Am. Chem. Soc. 2017, 139, 17265-17268

C. Van Stappen, N. Lehnert
"The Molecular Mechanism of NO Reduction by a Flavodiiron Nitric Oxide Reductase Model Complex"
Submitted for publication

M. Jana, N. Pal, C. White, C. Kupper, F. Meyer, N. Lehnert, A. Majumdar
"A Functional Mononitrosyl Diiron(II) Complex Mediates the Reduction of NO to N2O with Relevance for Flavodiiron NO Reductases"
J. Am. Chem. Soc. 2017, 139, 14380-14383

M. M. MacInnes, S. Hlynchuk, S. Acharya, N. Lehnert, S. Maldonado
"Reduction of Graphene Oxide Thin Films by Cobaltocene and Decamethylcobaltocene"
ACS Appl. Mater. Interfaces 2017, 9, accepted for publication

I. Monte-Perez, S. Kundu, C. van Stappen, K. Craigo, P. Chernev, U. Kuhlmann, H. Dau, P. Hildebrandt, N. Lehnert, K. Ray
"Temperature Dependence of the Catalytic Two- versus Four-Electron Reduction of Dioxygen by a Hexanuclear Cobalt Complex"
J. Am. Chem. Soc. 2017, 139, 15033-15042

Y. Qin, J. Zajda, H. Ren, J. Toomasian, T. Major, A. Rojas Pena, B. Carr, T. Johnson, J. Haft, R. Bartlett, A. Hunt, N. Lehnert, M. Meyerhoff
"Portable Gas Phase Nitric Oxide (NO) Generator Based on Electrochemical Reduction of Nitrite for Potential Applications in Inhaled NO Therapy and Within the Sweep Gas/Cardiotomy Suction Air During Cardiopulmonary Bypass Surgery"
Mol. Pharmaceutics 2017, 14, 3762-3771

D. J. Thomas, N. Lehnert
"The Biocoordination Chemistry of Nitric Oxide with Heme and Non-Heme Iron Centers"; in: 'Elsevier Reference Module in Chemistry, Molecular Sciences and Chemical Engineering'; Reedijk, J., Ed., Elsevier, 2017, doi: 10.1016/B978-0-12-409547-2.11678-6

A. B. McQuarters, J. Kampf, E. E. Alp, M. Y. Hu, J. Zhao, N. Lehnert
"Ferric Heme-Nitrosyl Complexes: Kinetically Robust or Unstable Intermediates?"
Inorg. Chem. 2017, 56, 10513-10528 (Editors' Choice)

K. Fujisawa, S. Soma, H. Kurihara, H. T. Dong, M. Bilodeau, N. Lehnert
"A Cobalt-Nitrosyl Complex with a Hindered Hydrotris(pyrazolyl)borate Coligand: Detailed Electronic Structure, and Reactivity towards Dioxygen"
Dalton. Trans. 2017, 46, 13273-13289 (special issue: Inorganic Spectroscopy)

S. C. Eady, M. M. MacInnes, N. Lehnert
"Immobilized Cobalt-Bis(Benzenedithiolate) Complexes: Exceptionally Active Heterogeneous Electrocatalysts for Dihydrogen Production from Mildly Acidic Aqueous Solutions"
Inorg. Chem. 2017, 56, 11654-11667

M. Ruetz, J. Kumutima, B. E. Lewis, M. R. Filipovic, N. Lehnert, T. L. Stemmler, R. Banerjee
"A Distal Ligand Mutes the Interaction of Hydrogen Sulfide with Human Neuroglobin"
J. Biol. Chem. 2017, 292, 6512-6528

M. W. Wolf, D. A. Vargas, N. Lehnert
"Engineering of RuMb: Towards a Green Catalyst for Carbene Insertion Reactions"
Inorg. Chem. 2017, 56, 5623-5635
(ACS Select Virtual Issue: Engineered Biomolecular Catalysts)

C. J. White, N. Lehnert
"Commentary: Is There a Pathway for N2O Production from Hydroxylamine Oxidoreductase in Ammonia Oxidizing Bacteria?"
Proc. Nat. Acad. Sci. U.S.A. 2016, 113, 14474-14476

N. Kindermann, A. Schober, S, Demeshko, N. Lehnert, F. Meyer
"Reductive Transformations of a Pyrazolate-Based Bioinspired Diiron Dinitrosyl Complex"
Inorg. Chem. 2016, 55, 11538-11550

A. B. McQuarters, A. L. Speelman, L. Chen, B. O. Elmore, W. Fan, C. Feng, N. Lehnert
"Exploring second coordination sphere effects in nitric oxide synthase"
J. Biol. Inorg. Chem.(JBIC) 2016, 21, 997-1008

S. C. Eady, M. MacInnes, N. Lehnert
"A Smorgasbord of Carbon: Electrochemical Analysis of Cobalt-Bis(benzenedithiolate) Complex Adsorption and Electrocatalytic Activity on Diverse Graphitic Supports"
ACS Appl. Mater. Interfaces 2016, 8, 23624-23634. Correction: ACS Appl. Mater. Interfaces 2017, 9, 15898-15899

T. Bostelaar, V. Vitvitsky, J. Kumutima, B. Lewis, P. K. Yadav, T. C. Brunold, M. Filipovic, N. Lehnert, T. Stemmler, R. Banerjee
"Hydrogen Sulfide Oxidation by Myoglobin"
J. Am. Chem. Soc. 2016, 138, 8476-8488

S. Samanta, N. Lehnert
"News & Views: Does NO Regulate Blue Copper?"
Nat. Chem. 2016, 8, 639-641

S. Soma, C. Van Stappen, M. Kiss, R. K. Szilagyi, N. Lehnert, K. Fujisawa
"Distorted Tetrahedral Nickel-Nitrosyl Complexes: Syntheses, Spectroscopic Characterization, and Electronic Structure"
J. Biol. Inorg. Chem. (JBIC) 2016, 21, 757-775

P. K. Das, S. Samanta, A. B. McQuarters, N. Lehnert, A. Dey
"Valence Tautomerism in Synthetic Models of Cytochrome P450"
Proc. Nat. Acad. Sci. U.S.A. 2016, 113, 6611-6616

A. L. Speelman, B. Zhang, A. Silakov, K. M. Skodje, E. E. Alp, J. Zhao, M. Y. Hu, E. Kim, C. Krebs, N. Lehnert
"An Unusual Synthetic Pathway for an {Fe(NO)2}9 Dinitrosyl Iron Complex (DNIC) and Insight into DNIC Electronic Structure via Nuclear Resonance Vibrational Spectroscopy"
Inorg. Chem. 2016, 55, 5485-5501

A. L. Speelman, B. Zhang, C. Krebs, N. Lehnert
"Structural and Spectroscopic Characterization of a High-Spin {FeNO}6 Complex with an Iron(IV)-NO- Electronic Structure"
Angew. Chem. Int. Ed. 2016, 55, 6685-6688

T. Wongnate, D. Sliwa, B. Ginovska, D. Smith, M. W. Wolf, N. Lehnert, S. Raugei, S. W. Ragsdale
"The Radical Mechanism of Biological Methane Synthesis by Methyl-Coenzyme M Reductase"
Science 2016, 352, 953-958
(highlighted in Chemical & Engineering News)

C. van Stappen, L. E. Goodrich, N. Lehnert
"The Interaction of HNO with Transition Metal Centers and Its Biological Significance. Insight into Electronic Structure from Theoretical Calculations"; in: 'The Chemistry and Biology of Nitroxyl (HNO)'; Doctorovich, F.; Farmer, P. J.; Marti, M. A., Eds., Elsevier, 2017, 155-192 (Chapter 8)

S. C. Eady, T. Breault, L. Thompson, N. Lehnert
"Highly Functionalizable Penta-Coordinate Iron Hydrogen Production Catalysts with Low Overpotentials"
Dalton. Trans. 2016, 45, 1138-1151

A. P. Hunt, N. Lehnert
"Heme-Nitrosyls: Electronic Structure Implications for Function in Biology"
Acc. Chem. Res. 2015, 48, 2117-2125
(special issue: Synthesis in Biological Inorganic Chemistry)

M. G. I. Galinato, S. E. J. Bowman, J. G. Kleingardner, S. Martin, J. Zhao, W. Sturhahn, E. E. Alp, K. L. Bren, N. Lehnert
"Effects of Protein Structure on Iron-Polypeptide Vibrational Dynamic Coupling in Cytochrome c"
Biochemistry 2015, 54, 1064-1076

A. B. McQuarters, N. Lehnert
"{RuNO}6 vs. Co-Ligand Oxidation: Two Non-Innocent Groups in One Ruthenium Nitrosyl Complex"
Dalton. Trans. 2014, 43, 13835-13838

S. C. Eady, S. L. Peczonczyk, S. Maldonado, N. Lehnert
"Facile Heterogenization of a Cobalt Catalyst via Graphene Adsorption: Robust and Versatile Dihydrogen Production System"
Chem. Commun. 2014, 50, 8065-8068

T. C. Berto, N. Xu, S. R. Lee, A. J. McNeil, E. E. Alp, J. Zhao, G. Richter-Addo, N. Lehnert,
"Characterization of the Bridged Hyponitrite Complex {[Fe(OEP)]2(μ-N2O2)}: Reactivity of Hyponitrite Complexes and Biological Relevance"
Inorg. Chem. 2014, 53, 6398-6414
(Inorganic Chemistry FORUM: Insights into Spectroscopy and Reactivity from Electronic Structure Theory)

H. Ren, J. Wu, C. Xi, N. Lehnert, T. Major, R. H. Bartlett, M. E. Meyerhoff
"Electrochemically Modulated Nitric Oxide (NO) Releasing Biomedical Devices via Cu(II)-Tri(2-pyridylmethyl)amine Mediated Reduction of Nitrite"
ACS Appl. Mater. Interfaces 2014, 6, 3779-3783

A. B. McQuarters, M. W. Wolf, A. P. Hunt, N. Lehnert
"Highlight: 1958-2014: After 55 Years of Research, Cytochrome P450 Reactivity Finally Explained"
Angew. Chem. Int. Ed. 2014, 53, 4750-4752

A. B. McQuarters, N. E. Wirgau, N. Lehnert
"Model Complexes of Key Intermediates in Fungal Cytochrome P450 Nitric Oxide Reductase (P450nor)"
Curr. Op. Chem. Biol. 2014, 19, 82-89
(special issue: Bioinorganic Chemistry)

A. L. Speelman, N. Lehnert
"Heme versus Non-Heme Iron-Nitroxyl {FeN(H)O}8 Complexes: Electronic Structure and Biologically Relevant Reactivity"
Acc. Chem. Res. 2014, 47, 1106-1116

L. K. Blusch, K. E. Craigo, V. Martin-Diaconescu, A. B. McQuarters, E. Bill, S. Dechert, S. DeBeer, N. Lehnert, F. Meyer
"Hidden Non-Innocence in an Expanded Porphyrin: Electronic Structure of the Siamese-Twin Porphyrin's Dicopper Complex in Different Oxidation States"
J. Am. Chem. Soc. 2013, 135, 13892-13899

A. L. Speelman, N. Lehnert
"Characterization of a High-Spin Non-Heme {FeNO}8 Complex: Implications for the Reactivity of Iron Nitroxyl Species in Biology"
Angew. Chem. Int. Ed. 2013, 52, 12283-12287

D. L. Gerlach, D. Coucouvanis, J. Kampf, N. Lehnert
"Isolation and Characterization of Single and Sulfide-Bridged Double [4Fe-4S] Cubane Clusters with 4-Pyridinethiolato Ligands"
Eur. J. Inorg. Chem. 2013, 5253-5264

K. Fujisawa, N. Noguchi, N. Lehnert
Acta Cryst. 2013, C69, 943-946

N. A. Dixon, A. B. McQuarters, J. S. Kraus, J. B. Soffer, N. Lehnert, R. Schweitzer-Stenner, E. T. Papish
"Dramatic Tuning of Ligand Donor Properties in (Ttz)CuCO through Remote Binding of H+ (Ttz = Hydrotris(triazolyl)borate)"
Chem. Commun. 2013, 49, 5571-5573

D. L. Gerlach, D. Coucouvanis, N. Lehnert
"Connecting [4Fe-4S] Clusters and Hemes: Towards Modelling the Active Site of Sulfite Reductase"
Eur. J. Inorg. Chem. 2013, 3883-3890
(special issue: Small Molecule Activation by Reactive Metal Complexes)

A. B. McQuarters, L. E. Goodrich, C. M. Goodrich, N. Lehnert
"Disproportionation of O-Benzylhydroxylamine Catalyzed by a Ferric Bis-Picket Fence Porphyrin Complex"
Z. Anorg. Allg. Chemie 2013, 639, 1520-1526
(special issue: Bioinorganic chemistry: From fundamental research to applications)

L. E. Goodrich, S. Roy, E. E. Alp, J. Zhao, M. Y. Hu, N. Lehnert
"Exploring the Reactivity of Low-Spin {FeNO}8 Porphyrin Complexes and the trans Effect of NO-: Generation of a Long Lived Ferrous Porphyrin HNO Complex"
Inorg. Chem. 2013, 52, 7766-7780

S. Zheng, T. C. Berto, E. Dahl, M. B. Hoffman, A. L. Speelman, N. Lehnert
"The Functional Model Complex [Fe2(BPMP)(OPr)(NO)2](BPh4)2 provides Insight into the Mechanism of Flavodiiron NO Reductases"
J. Am. Chem. Soc. 2013, 135, 4902-4905
(highlighted in Chemical & Engineering News and in the Virtual Issue on Models for Metalloenzymes in Inorganic Chemistry and JACS)

N. Lehnert, W. R. Scheidt, M. W. Wolf
"Structure and Bonding in Heme-Nitrosyl Complexes and Implications for Biology"
Struct. & Bonding 2014, 154 155-224
(special issue: Nitrosyl Complexes in Inorganic Chemistry, Biochemistry and Medicine II)

N. Xu, L. E. Goodrich, N. Lehnert, D. R. Powell, G. B. Richter-Addo
"Preparation of the Elusive (por)Fe(NO)(O-ligand) Complex by Diffusion of Nitric Oxide into a Crystal of the Precursor"
Angew. Chem. Int. Ed. 2013, 52, 3896-3900

L. E. Goodrich, N. Lehnert
"The trans effect of nitroxyl (HNO) in ferrous heme systems: Implications for soluble guanylate cyclase activation by HNO"
J. Inorg. Biochem. 2013, 118, 179-186
(special issue: HNO)

A. S. Rury, L. Goodrich, M. G. Galinato, N. Lehnert, R. J. Sension
"Exciplex Formation and Spin Transitions in the Solid-State Photochemistry of Fe(III)TPPCl"
J. Phys. Chem. A 2012, 116, 8321-8333

A. C. Merkle, A. B. McQuarters, N. Lehnert
"Synthesis, Spectroscopic Analysis and Photolabilization of Water Soluble Ruthenium(III)-Nitrosyl Complexes"
Dalton Trans. 2012, 41, 8047-8059

T. C. Berto, A. Speelman, S. Zheng, N. Lehnert
"Mono- and Dinuclear Non-Heme Iron-Nitrosyl Complexes: Models for Key Intermediates in Bacterial Nitric Oxide Reductases"
Coord. Chem. Rev. 2013, 257, 244-259

M. G. I. Galinato, J. G. Kleingardner, S. E. J. Bowman, E. E. Alp, J. Zhao, K. L. Bren, N. Lehnert
"Heme-Protein Vibrational Couplings in Cytochrome c provide a Dynamic Link that Connects the Heme-Iron and the Protein Surface"
Proc. Nat. Acad. Sci. U.S.A. 2012, 109, 8896-8900

M. Kumar, N. A. Dixon, A. C. Merkle, M. Zeller, N. Lehnert, E. T. Papish
"Hydrotris(triazolyl)borate Complexes as Functional Models for Cu Nitrite Reductase: The Electronic Influence of Distal Nitrogens"
Inorg. Chem. 2012, 51, 7004-7006

N. Lehnert
"Elucidating Second Coordination Sphere Effects in Heme Proteins using Low-Temperature Magnetic Circular Dichroism Spectroscopy"
J. Inorg. Biochem. 2012, 110, 83-93
(invited contribution: JIB Early Career Focused Review; selected for Journal cover: Volume 110, May 2012)

A. C. Merkle, N. L. Fry, P. K. Mascharak, N. Lehnert
"The Mechanism of NO Photodissociation in Photolabile Manganese NO complexes with Pentadentate N5 Ligands"
Inorg. Chem. 2011, 50, 12192-12203

C. D. Sulok, J. L. Bauer, A. L. Speelman, B. Weber, N. Lehnert
"A Detailed Investigation into the Electronic Structures of Macrocyclic Iron(II)-Nitrosyl Compounds and their Similarities to Ferrous Heme-Nitrosyls"
Inorg. Chim. Acta 2012, 380, 148-160
(special issue: Inorganic Chemistry - The Next Generation)

A. C. Merkle, N. Lehnert
"Binding and Activation of Nitrite and Nitric Oxide by Copper Nitrite Reductase and Corresponding Model Complexes"
Dalton Trans. 2012, 41, 3355-3368
(invited contribution: Dalton Perspective; selected for Journal cover: Issue 12, March 28, 2012)

D. L. Gerlach, N. Lehnert
"Highlight: Fischer-Tropsch Chemistry at Room Temperature?"
Angew. Chem. Int. Ed. 2011, 50, 7984-7986

T. C. Berto, N. Lehnert
"DFT Modeling of the Proposed Nitrite Anhydrase Function of Hemoglobin in Hypoxia Sensing"
Inorg. Chem. 2011, 50, 7361-7363

J. Sempombe, M. G. I. Galinato, B. O. Elmore, W. Fan, J. G. Guillemette, N. Lehnert, M. L. Kirk, C. Feng
"Mutation in the FMN Domain Modulates MCD Spectra of the iNOS Ferric-Cyano Complex in a Substrate-Specific Manner"
Inorg. Chem. 2011, 50, 6859-6861

T. C. Berto, M. B. Hoffman, Y. Murata, K. B. Landenberger, E. E. Alp, J. Zhao, N. Lehnert
"Structural and Electronic Characterization of Non-Heme Fe(II)-Nitrosyls as Biomimetic Models of the FeB Center of Bacterial Nitric Oxide Reductase (NorBC)"
J. Am. Chem. Soc. 2011, 133, 16714-16717
(selected for Journal cover: Issue 42, Oct. 26, 2011)

M. G. I. Galinato, C. M. Whaley, D. Roberts, P. Wang, N. Lehnert
"Favorable protonation of the (µ-edt)[Fe2(PMe3)4(CO)2(H-terminal)] hydrogenase model complex over its bridging µ-H counterpart: a spectroscopic and DFT study"
Eur. J. Inorg. Chem. 2011, 1147-1154
(special issue: Hydrogenases)

M. G. I. Galinato, T. Spolitak, D. P. Ballou, N. Lehnert
"Elucidating the Role of the Hydrogen Bonding Network in Ferric Cytochrome P450cam and corresponding Mutants using Magnetic Circular Dichroism Spectroscopy"
Biochemistry 2011, 50, 1053-1069

N. Lehnert, T. C. Berto, M. G. I. Galinato, L. E. Goodrich
"The Role of Heme-Nitrosyls in the Biosynthesis, Transport, Sensing, and Detoxification of Nitric Oxide (NO) in Biological Systems: Enzymes and Model Complexes"; in: 'The Handbook of Porphyrin Science'; Kadish, K. M.; Smith, K. M.; Guilard, R., Eds., World Scientific, 2011, Vol. 14, page 1 - 247 (Chapter 63)

N. Lehnert, J. T. Sage, N. Silvernail, W. R. Scheidt, E. E. Alp, W. Sturhahn, J. Zhao
"Oriented Single-Crystal Nuclear Resonance Vibrational Spectroscopy of [Fe(TPP)(MI)(NO)]: Quantitative Assessment of the trans Effect of NO"
Inorg. Chem. 2010, 49, 7197-7215

L. E. Goodrich, F. Paulat, V. K. K. Praneeth, N. Lehnert
"Electronic Structure of Heme-Nitrosyls and Its Significance for Nitric Oxide Reactivity, Sensing, Transport, and Toxicity in Biological Systems"
Inorg. Chem. 2010, 49, 6293-6316
(Inorganic Chemistry FORUM: The Coordination Chemistry of Nitric Oxide and its Significance for Metabolism, Signaling and Toxicity)

N. Xu, L. E. Goodrich, N. Lehnert, D. R. Powell, G. B. Richter-Addo
"Five- and Six-Coordinate Adducts of Nitrosamines with Ferric Porphyrins: Structural Models for the Type II Interactions of Nitrosamines with Ferric Cytochrome P450"
Inorg. Chem. 2010, 49, 4405-4419

C. Hu, C. D. Sulok, F. Paulat, N. Lehnert, A. I. Zatsman, M. P. Hendrich, C. E. Schulz, W. R. Scheidt
"Just a Proton: Deprotonation of the proximal Imidazole changes the Ground State of High-Spin Iron(II) Porphyrinates"
J. Am. Chem. Soc. 2010, 132, 3737-3750

N. Lehnert, M. G. I. Galinato, F. Paulat, G. Richter-Addo, W. Sturhahn, N. Xu, J. Zhao
"Nuclear Resonance Vibrational Spectroscopy applied to [Fe(OEP)(NO)]: the Vibrational Assignments of Five-Coordinate Ferrous Heme-Nitrosyls and Implications for Electronic Structure"
Inorg. Chem. 2010, 49, 4133-4148

M. G. I. Galinato, C. M. Whaley, N. Lehnert
"Vibrational analysis of the hydrogenase model complex (µ-edt)[Fe(CO)3]2 using Quantum Chemistry Centered-Normal Coordinate Analysis"
Inorg. Chem. 2010, 49, 3201-3215

A. C. Merkle, N. Lehnert
"The Side-on Copper(I)-Nitrosyl Geometry in Copper Nitrite Reductase is Due to Steric Interactions with Isoleucine-257"
Inorg. Chem. 2009, 48, 11504-11506

T. C. Berto, V. K. K. Praneeth, L. Goodrich, N. Lehnert
"Iron-Porphyrin NO Complexes with Covalently Attached N-Donor Ligands: The Formation of a Stable Six-Coordinate Species in Solution"
J. Am. Chem. Soc. 2009, 131, 17116-17126

D. Coucouvanis, A. R. Paital, Q. Zhang, N. Lehnert, R. Ahlrichs, K. Fink, D. Fenske, A. Powell, Y. Lan
"Synthesis, Electronic Structure, and Structural Characterization of the New, 'Non-Innocent' 4,5-Dithio-Catecholate Ligand, Its Metal Complexes, and Their Oxidized 4,5-Dithio-o-quinone Derivatives"
Inorg. Chem. 2009, 48, 8830-8844

N. Lehnert
"Quantum Chemistry Centered Normal Coordinate Analysis (QCC-NCA): Routine Application of Normal Coordinate Analysis for the Simulation of the Vibrational Spectra of large Molecules"; in: 'Computational Inorganic and Bioinorganic Chemistry'; Solomon, E. I.; King, R. B.; Scott, R. A., Eds., The Encyclopedia of Inorganic Chemistry, John Wiley & Sons, Chichester, UK, 2009, 123-140

F. Paulat, T. C. Berto, S. DeBeer George, L. Goodrich, V. K. K. Praneeth, C. D. Sulok, N. Lehnert
"The Vibrational Assignments of Six-Coordinate Ferrous Heme Nitrosyls: New Insight from Nuclear Resonance Vibrational Spectroscopy"
Inorg. Chem. 2008, 47, 11449-11451

V. K. K. Praneeth, F. Paulat, T. C. Berto, S. DeBeer George, C. Näther, C. D. Sulok, N. Lehnert
"Electronic Structure of Six-Coordinate Iron(III)-Porphyrin NO Adducts: the Elusive Fe(III)-NO(radical) State and Its Influence on the Properties of These Complexes"
J. Am. Chem. Soc. 2008, 130, 15288-15303

F. Paulat, N. Lehnert
"Detailed Assignment of the Magnetic Circular Dichroism and UV-Vis Spectra of Five-Coordinate High-Spin Ferric [Fe(TPP)(Cl)]"
Inorg. Chem. 2008, 47, 4963-4976

K. Fujisawa, A. Tateda, T. Ono, Y. Miyashita, K. Okamoto, F. Paulat, V. K. K. Praneeth, N. Lehnert
"Structural and Spectroscopic Characterization of Mononuclear Copper(I) Nitrosyl Complexes: End-on versus Side-on Coordination of NO to Copper(I)"
J. Am. Chem. Soc. 2008, 130, 1205-1213

F. Paulat, N. Lehnert, Y. Ishikawa, K. Okamoto, K. Fujisawa
"Mononuclear and Binuclear Copper(I)-Diazene Complexes: a New Chapter of Copper Coordination Chemistry"
Inorg. Chim. Acta 2008, 361, 901-915
(special issue in honor of Edward I. Solomon)

G. Bhosekar, I. Jeß, N. Lehnert, C. Näther
"Synthesis, Crystal Structure and Thermal Reactivity of [ZnX2(2-chloropyrazine)] (X = Cl, Br, I) Coordination Compounds"
Europ. J. Inorg. Chem. 2008, 605-611

N. Lehnert
"Electron Paramagnetic Resonance and Low-Temperature Magnetic Circular Dichroism Spectroscopy of Ferrous Heme Nitrosyls"; in: 'The Smallest Biomolecules: Perspectives on Heme-Diatomic Interactions'; Ghosh, A., Ed., Elsevier, Amsterdam, 2008, 147-171

R. Meier, J. Maigut, B. Kallies, N. Lehnert, F. Paulat, F. W. Heinemann, G. Zahn, M. P. Feth, H. Krautscheid, K.-W. Brzezinka, R. van Eldik
"[FeIII(tmdta)]- - twist boat / half chair conformer ratio reliably deduced from DFT calculated Raman spectra"
Chem. Commun. 2007, 3960-3962

K. Fujisawa, Y. Noguchi, Y. Miyashita, K. Okamoto, N. Lehnert
"Mononuclear and Binuclear Copper(I) Complexes Ligated by Bis(3,5-diisopropyl-1-pyrazolyl)methane: Insight into the Fundamental Coordination Chemistry of Three-Coordinate Copper(I) Complexes with a Neutral Coligand"
Inorg. Chem. 2007, 46, 10607-10623

N. Lehnert, U. Cornelissen, F. Neese, T. Ono, Y. Noguchi, K. Okamoto, K. Fujisawa
"Synthesis and Spectroscopic Characterization of Cu(II)-Nitrito Complexes with Hydrotris(pyrazolyl)borate and related Coligands"
Inorg. Chem. 2007, 46, 3916-3933

F. Paulat, N. Lehnert
"Electronic Structure of Ferric Heme Nitrosyl Complexes with Thiolate Coordination"
Inorg. Chem. 2007, 46, 1547-1549

K. Mersmann, A. Hauser, N. Lehnert, F. Tuczek
"Electronic Structure, Spectroscopic Properties and Reactivity of Molybdenum and Tungsten Nitrido and Imido Complexes with Diphosphine Coligands: Influence of the trans Ligand"
Inorg. Chem. 2006, 45, 5044-5056

O. Franke, B. E. Wiesler, N. Lehnert, G. Peters, P. Burger, F. Tuczek
"The Iron Hydrido Complex [FeH(dppe)2]+: Singlet and Triplet State Reactivity with Dinitrogen"
Z. Anorg. Allg. Chemie 2006, 632, 1247-1256

A. Decker, M. S. Chow, J. N. Kemsley, N. Lehnert, E. I. Solomon
"Direct Hydrogen-Atom Abstraction by Activated Bleomycin: An Experimental and Computational Study"
J. Am. Chem. Soc. 2006, 128, 4719-4733

N. Lehnert, V. K. K. Praneeth, F. Paulat
"Electronic Structure of Fe(II)-Porphyrin Nitroxyl Complexes: Molecular Mechanism of fungal Nitric Oxide Reductase (P450nor)"
J. Comput. Chem. 2006, 27, 1338-1351
(special issue: Computational Bioinorganic Chemistry)

N. Lehnert
"Trendbericht: Bioanorganische Chemie 2005"
Nachrichten aus der Chemie 2006, 54, 230-233

V. K. K. Praneeth, C. Näther, G. Peters, N. Lehnert
"Spectroscopic Properties and Electronic Structure of Five- and Six-Coordinate Iron(II)-Porphyrin NO Complexes: Effect of the axial N-Donor Ligand"
Inorg. Chem. 2006, 45, 2795-2811

F. Paulat, V. K. K. Praneeth, C. Näther, N. Lehnert
"Quantum Chemistry-Based Analysis of the Vibrational Spectra of Five-Coordinate Metalloporphyrins [M(TPP)Cl]"
Inorg. Chem. 2006, 45, 2835-2856

K. Fujisawa, T. Ono, Y. Ishikawa, N. Amir, Y. Miyashita, K. Okamoto, N. Lehnert
"Structural and Electronic Differences of Copper(I) Complexes with Tris(pyrazolyl)methane and Hydrotris(pyrazolyl)borate Ligands"
Inorg. Chem. 2006, 45, 1698-1713

F. Studt, N. Lehnert, B. E. Wiesler, A. Scherer, R. Beckhaus, F. Tuczek
"Spectroscopic Comparison of Dinuclear Ti+ and Ti2+ µ-η11 Dinitrogen Complexes with Cp*/Pentafulvene and Amine/Amide Ligation: Moderate vs. High Activation of N2"
Europ. J. Inorg. Chem. 2006, 291-297

Y. Wu, C. Näther, N. Lehnert, W. Bensch
"Synthesis, crystal structure and properties of K4Ba2(Nb2S11)2"
Solid State Sciences 2005, 7, 1062-1069

V. K. K. Praneeth, E. Haupt, N. Lehnert
"Thiolate Coordination to Fe(II)-Porphyrin NO Centers"
J. Inorg. Biochem. 2005, 99, 940-948
(special issue: Heme-Diatomic Interactions, Vol. 2)
Erratum: J. Inorg. Biochem. 2005, 99, 1744

K. Mersmann, K. H. Horn, N. Böres, N. Lehnert, F. Studt, F. Paulat, G. Peters, I. Ivanovic-Burmazovic, R. van Eldik, F. Tuczek
"Reduction Pathway of End-on Terminally Coordinated Dinitrogen. V. N-N Bond Cleavage in Mo/W Hydrazidium Complexes with Diphosphine Coligands. Comparison with Triamidoamine Systems"
Inorg. Chem. 2005, 44, 3031-3045

K. H. Horn, N. Böres , N. Lehnert, K. Mersmann, C. Näther, G. Peters, F. Tuczek
"Reduction Pathway of End-on Terminally Coordinated Dinitrogen. IV. Geometric, Electronic and Vibrational Structure of a W(IV) Dialkylhydrazido Complex and Its Two-Electron Reduced Derivative Undergoing N-N Cleavage upon Protonation"
Inorg. Chem. 2005, 44, 3016-3030

G. C. Stephan, G. Peters, N. Lehnert, C. M. Habeck, F. Tuczek
"Bonding, Activation and Protonation of Dinitrogen in a Molybdenum Pentaphosphine Complex: Comparison to Tetraphosphine Systems with trans-Bis(dinitrogen) and Nitrile/Dinitrogen Ligands"
Can. J. Chem. 2005, 83, 385-402

V. K. K. Praneeth, F. Neese, N. Lehnert
"Spin Density Distribution in Five- and Six-coordinate Iron(II)-Porphyrin NO Complexes evidenced by Magnetic Circular Dichroism Spectroscopy"
Inorg. Chem. 2005, 44, 2570-2572

F. Paulat, T. Kuschel, C. Näther, V. K. K. Praneeth, O. Sander, N. Lehnert
"Spectroscopic Properties and Electronic Structure of Pentammineruthenium(II) Dinitrogen Oxide and corresponding Nitrosyl Complexes: Binding Mode of N2O and Reactivity"
Inorg. Chem. 2004, 43, 6979-6994

K. Fujisawa, N. Lehnert, Y. Ishikawa, K. Okamoto
"New Diazene Complexes of Copper: Synthesis, Spectroscopy and Electronic Structure"
Angew. Chem. 2004, (Int. Ed.), 43, 4944-4947

M. Schäfer, C. Näther, N. Lehnert, W. Bensch
"Solvothermal Syntheses, Crystal Structures and Thermal Properties of new Manganese Thioantimonates(III): The First Example for the Thermal Transformation of an Amine-rich Thioantimonate into an Amine-poorer Thioantimonate"
Inorg. Chem. 2004, 43, 2914-2921

C. Näther, I. Jeß, N. Lehnert, D. Hinz-Hübner
"On the Thermal Decomposition Pathway of Coordination Compounds: Synthesis, Crystal Structures and Properties of New Polymorphic CuI(2-Ethylpyrazine) Compounds"
Solid State Sciences 2003, 5, 1343-1357

F. Tuczek, K. H. Horn, N. Lehnert
"Vibrational Spectroscopic Properties of Molybdenum and Tungsten N2 and N2Hx Complexes with depe Coligands: Comparison to dppe Systems and Influence of H-Bridges"
Coord. Chem. Rev. 2003, 245, 107-120

E. I. Solomon, A. Decker, N. Lehnert
"Non-Heme Iron Enzymes: Contrast to Heme Catalysis"
Proc. Nat. Acad. Sci. U.S.A. 2003, 100, 3589-3594

K. H. Horn, N. Lehnert, F. Tuczek
"The Reduction Pathway of End-on Coordinated Dinitrogen: III. Electronic Structure and Spectroscopic Properties of Mo/W Hydrazidium Complexes"
Inorg. Chem. 2003, 42, 1076-1086

F. Studt, L. Morello, N. Lehnert, M. D. Fryzuk, F. Tuczek
"Side-on Bridging Coordination of N2: Spectroscopic Characterization of the Planar Zr2N2 Core and Theoretical Investigation of the Butterfly Distortion"
Chem. Eur. J. 2003, 9, 520-530

N. Lehnert, K. Fujisawa, E. I. Solomon
"Electronic Structure and Reactivity of High-Spin Iron-Alkyl- and -Pterinperoxo Complexes"
Inorg. Chem. 2003, 42, 469-481

N. Lehnert, E. I. Solomon
"Density Functional Investigation on the Mechanism of H-Atom Abstraction by Lipoxygenase"
J. Biol. Inorg. Chem. (JBIC) 2003, 8, 294-305

C. L. Teske, N. Lehnert, W. Bensch
"On Polychalcogenides of Thallium with M2Q11 Groups as a Structural Building Block. II. Tl4Ta2Se11: Synthesis, Crystal Structure, Properties and Spectroscopic Investigations of the First Polyselenide being Composed of an Isolated [Ta2Se11]4- Anion"
Z. Anorg. Allg. Chemie 2002, 628, 2651-2655

O. Franke, B. E. Wiesler, N. Lehnert, F. Tuczek
"Vibrational Properties of [FeH(N2)(depe)2]+ and [FeCl(N2)(depe)2] +: Dinitrogen Bonding in the Low Activation Limit"
Z. Anorg. Allg. Chemie 2002, 628, 2395-2402

C. M. Habeck, N. Lehnert, C. Näther, F. Tuczek
"Mo/W-N2 and -N2H2 Complexes with trans Nitrile Ligands: Electronic Structure, Spectroscopic Properties and Relevance to Nitrogen Fixation"
Inorg. Chim. Acta 2002, 337C, 11-31

O. Franke, B. E. Wiesler, N. Lehnert, C. Näther, V. Ksenofontov, J. Neuhausen, F. Tuczek
"The Five-Coordinate Complexes [FeX(depe)2]BPh4, X=Cl, Br: Electronic Structure and Spin-Forbidden Reaction with N2"
Inorg. Chem. 2002, 41, 3491-3499

N. Lehnert, F. Neese, R. Y. N. Ho, L. Que, Jr., E. I. Solomon
"Electronic Structure and Reactivity of Low-Spin Fe(III)-Hydroperoxo Complexes: Comparison to Activated Bleomycin"
J. Am. Chem. Soc. 2002, 124, 10810-10822

N. Lehnert, R. Y. N. Ho, L. Que, Jr., E. I. Solomon
"Electronic Structure of High-Spin Fe(III)-Alkylperoxo Complexes and Its Relation to Low-Spin Analogues: Reaction Coordinate of O-O Bond Homolysis"
J. Am. Chem. Soc. 2001, 123, 12802-12816

N. Lehnert, R. Y. N. Ho, L. Que, Jr., E. I. Solomon
"Spectroscopic Properties and Electronic Structure of Low-Spin Fe(III)-Alkylperoxo Complexes: Homolytic Cleavage of the O-O Bond"
J. Am. Chem. Soc. 2001, 123, 8271-8290

N. Lehnert, S. DeBeer George, E. I. Solomon
"Recent advances in bioinorganic spectroscopy"
Curr. Op. Chem. Biol. 2001, 5, 173-184

E. I. Solomon, T. Brunold, M. I. Davis, J. N. Kemsley, S.-K. Lee, N. Lehnert, F. Neese, A. J. Skulan, Y.-S. Yang, J. Zhou
"Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes"
Chem. Rev. 2000, 100, 235-349

N. Lehnert, F. Tuczek
"The Reduction Pathway of End-on Coordinated Dinitrogen: I. Vibrational Properties of Mo/W-N2, -NNH and -NNH2 Complexes and Quantum Chemistry Assisted Normal Coordinate Analysis"
Inorg. Chem. 1999, 38, 1659-1670

N. Lehnert, F. Tuczek
"The Reduction Pathway of End-on Coordinated Dinitrogen: II. Electronic Structure of Mo/W-N2, -NNH and -NNH2 Complexes and Relevance to Nitrogenase"
Inorg. Chem. 1999, 38, 1671-1682

F. Tuczek, N. Lehnert
Highlight: "New Developments in Nitrogen Fixation"
Angew. Chem. 1998, (Int. Ed.), 37, 2636-2638

B. E. Wiesler, N. Lehnert, J. Neuhausen, W. Tremel, F. Tuczek
"Influence of the trans Substituent on N2 Bonding in Iron(II)-Phosphane Complexes: Structure, Synthesis and Properties of the Monomeric Adducts trans-[FeX(N2)(depe) 2]BPh4, X=Cl, Br"
Angew. Chem. 1998, (Int. Ed.), 37, 815-817

H.-H. Schmidtke, N. Lehnert
"Charge Transfer Band Splittings in Electronic Spectra of Mixed Ligand Halogeno Os(IV) Complexes"
Inorg. Chem. 1998, 37, 6373-6381

N. Lehnert, B. E. Wiesler, F. Tuczek, A. Hennige, D. Sellmann
"Activation of Diazene and the Nitrogenase Problem: An Investigation of Diazene-Bridged Fe(II) Centers with Sulfur Ligand Sphere. 1. Electronic Structure"
J. Am. Chem. Soc. 1997, 119, 8869-8878

N. Lehnert, B. E. Wiesler, F. Tuczek, A. Hennige, D. Sellmann
"Activation of Diazene and the Nitrogenase Problem: An Investigation of Diazene-Bridged Fe(II) Centers with Sulfur Ligand Sphere. 2. Vibrational Properties"
J. Am. Chem. Soc. 1997, 119, 8879-8888

H.-H. Schmidtke, N. Lehnert, M. Giesbers
"The vibronic structure of mixed ligand Os(IV) complexes III: Low temperature absorption spectra in high resolution"
Spectrochim. Acta Part A 1997, 53, 789-803