Publications

M. A. Higgins, X. Shi, J. Soler, J. B. Harland, T. Parkkila, N. Lehnert, M. Garcia-Borras, Y.-L. Du, K. S. Ryan
"Structural and mechanistic views of heme-dependent nitrogen-nitrogen bond formation"
Submitted for publication

E. DenOtter, V. A. Larson, N. Lehnert
"Cobalt Bis(Pydidinethiolate N-oxide) as a Precursor for HER Active Co Nanoparticles and Particle Size-Dependent Electrocatalytic Properties"
Submitted for publication

V. Sosa Alfaro, H. Palomino, S. Liu, C. Lemuh Njimoh, N. Lehnert
"Combined Experimental and Molecular Dynamics Approach Towards a Rational Design of the YfeX Biocatalyst for Enhanced Carbene Transferase Reactivity"
Submitted for publication

K. Hird, J. O. Campecino, N. Lehnert, E. L. Hegg
"Recent Mechanistic Developments for Cytochrome c Nitrite Reductase, the Key Enzyme in the Dissimilatory Nitrate Reduction to Ammonium Pathway"
J. Inorg. Biochem 2024, 247, asap

V. A. Larson, J. W. Kampf, N. Lehnert
"Structural and Spectroscopic Characterization of Co(II) Bis(Benzenedichlorodithiolate): An Intermediate in Hydrogen Evolution Catalysis"
Inorganics 2024, 12, 75
(special issue: Revealing Reaction Mechanisms in Homogeneous Transition Metal Catalysis)

V. A. Larson, N. Lehnert
"Covalent Attachment of Cobalt Bis(Benzylaminedithiolate) to Reduced Graphene Oxide as a Thin Film Electrocatalyst for Hydrogen Production with Remarkable Dioxygen Tolerance"
ACS Catal. 2024, 14, 192-210

W. Zhu, P. Wu, V. A. Larson, A. Kumar, Y.-M. Lee, B. Wang, N. Lehnert, W. Nam
"Electronic Structure and Reactivity of Mononuclear Nonheme Iron-Peroxo Complexes as a Biomimetic Model of Rieske Oxygenases: Ring Size Effects of Macrocyclic Ligands"
J. Am. Chem. Soc. 2024, 146, 250-262

K. Fujisawa, T. Kataoka, K. Terashima, H. Kurihara, F. de Santis Gonçalves, N. Lehnert
"Coordinatively Unsaturated Nickel Nitroxyl Complex: Structure, Physicochemical Properties, and Reactivity toward Dioxygen"
Molecules 2023, 28, 6206
(special issue: Design Strategies for Metal Complexes that Activate Bio-Related Small Molecules)

D. Kass, V. A. Larson, T. Corona, U. Kuhlmann, P. Hildebrandt, T. Lohmiller, E. Bill, N. Lehnert, K. Ray
"Trapping of a phenoxyl radical at a non-haem high-spin iron(II) centre"
Nature Chem. 2024, 16, 658-665
(highlighted in Phys.Org)

A. J. Bracken, H. T. Dong, M. O. Lengel, N. Lehnert
"Exploring Second Coordination Sphere Effects in Flavodiiron Nitric Oxide Reductase Model Complexes"
Dalton Trans. 2023, 52, 17360-17374

E. C. Manickas, A. B. LaLonde, M. Y. Hu, E. E. Alp, N. Lehnert
"Stabilization of a Heme-HNO Model Complex Using a Bulky Bis-Picket Fence Porphyrin and Reactivity Studies with NO"
J. Am. Chem. Soc. 2023, 145, 23014-23026

J. B. Harland, S. Samanta, N. Lehnert
"Bacterial Nitric Oxide Reductase (NorBC) Models Employing Click Chemistry"
J. Inorg. Biochem. 2023, 246, 112280
(special issue in memory of Prof. F. Ann Walker)

C. J. White, J. M. Schwartz, N. Lehnert, M. E. Meyerhoff
"Reducing O₂ Sensitivity in Electrochemical Nitric Oxide Releasing Catheters: An O₂-Tolerant Copper(II)-Ligand Nitrite Reduction Catalyst and a Glucose Oxidase Catheter Coating"
Bioelectrochemistry 2023, 152, 108448

A. Varghese, S. O. Waheed, S. S. Chaturvedi, I. DiCastri, C. LaRouche, B. Kaski, N. Lehnert, D. Li, C. Z. Christov, T. G. Karabencheva-Christova
"Catalytic Mechanism of FTO with Single-Stranded RNA Containing 6-Methyl Adenine"
Chem. Catalysis 2023, 3, 100732

Z. Peng, J. Ma, C. Z. Christov, T. Karabencheva-Christova, N. Lehnert, D. Li
"Kinetic Studies on the 2-Oxoglutarate/Fe(II)-Dependent Nucleic Acid Modifying Enzymes from the AlkB and TET Families"
DNA 2023, 3, 65-84

D. G. Karmalkar, V. A. Larson, D. D. Malik, Y.-M. Lee, M. S. Seo, J. Kim, J. Shearer, N. Lehnert, W. Nam
"Preparation and Characterization of a Formally Ni^IV-Oxo Complex with a Triplet Ground State and Application in Oxidation Reactions"
J. Am. Chem. Soc. 2022, 144, 22698-22712

H. T. Dong, S. Camarena, D. Sil, M. O. Lengel, J. Zhao, M. Y. Hu, E. E. Alp, C. Krebs, N. Lehnert
"What is the Right Level of Activation of a High-Spin {FeNO}⁷ Complex to Enable Direct N-N Coupling? Mechanistic Insight Into Flavodiiron NO Reductases"
J. Am. Chem. Soc. 2022, 144, 16395-16409

V. Sosa Alfaro, S. O. Waheed, H. Palomino, A. Knorrscheidt, M. Weissenborn, C. Z. Christov, N. Lehnert
"YfeX - A New Platform for Carbene Transferase Development with High Intrinsic Reactivity"
Chem. Eur. J. 2022, 28, e202201474

J. Wang, R. Qi, H. Li, C. Christov, N. Lehnert, D. Li
"Genetic and Epigenetic Biomarkers Related to 2-Oxoglutarate/Fe(II)-Dependent Oxygenases and Implications for Disease and Toxicology"; in: 'Biomarkers in Toxicology. Biomarkers in Disease: Methods, Discoveries and Applications'; Patel, V. B.; Preedy, V. R.; Rajendram, R., Eds., Springer, Cham., 2022, 1-28, doi: 10.1007/978-3-030-87225-0_19-1

C. J. White, M. O. Lengel, A. J. Bracken, J. W. Kampf, A. L. Speelman, E. E. Alp, M. Hu, J. Zhao, N. Lehnert
"Distortion of the [FeNO]₂ Core in Flavodiiron Nitric Oxide Reductase Models Inhibits N-N Bond Formation and Promotes Formation of Unusual Dinitrosyl Iron Complexes: Implications for Catalysis and Reactivity"
J. Am. Chem. Soc. 2022, 144, 3804-3820

H. T. Dong, Y. Zong, A. J. Bracken, M. O. Lengel, D. Sil, C. Krebs, N. Lehnert
"Synthesis and Characterization of a Model Complex for Flavodiiron NO Reductases That Stabilizes a Diiron Mononitrosyl Complex"
J. Inorg. Biochem. 2022, 228, 111723
(Special Issue in Honor of Ken Karlin)

C. J. White, N. Lehnert, M. E. Meyerhoff
"Electrochemical generation of nitric oxide for medical applications"
Electrochem. Sci. Adv. 2021, 1, 1-10

N. Lehnert, E. Kim, H. T. Dong, J. B. Harland, A. P. Hunt, E. C. Manickas, K. M. Oakley, J. Pham, G. C. Reed, V. Sosa Alfaro
"The Biologically Relevant Coordination Chemistry of Iron and Nitric Oxide: Electronic Structure and Reactivity"
Chem. Rev. 2021, 121, 14682-14905

J. Yang, H. T. Dong, V. A. Larson, Y.-M. Lee, J. Shearer, N. Lehnert, W. Nam
"The Oxo Wall Remains Intact: A Tetrahedrally-Distorted Co(IV)-Oxo Complex"
J. Am. Chem. Soc. 2021, 143, 16943-16959

J. B. Harland, E. C. Manickas, A. P. Hunt, N. Lehnert
"Reactivity and Structure of Complexes of Small Molecules: Nitric Oxide"; in: 'Comprehensive Coordination Chemistry III'; Constable, E.; Parkin, G.; Que, L., Jr., Eds., Elsevier, 2021, 806-874, doi: 10.1016/B978-0-08-102688-5.00111-2

E. A. Sweeny, A. P. Hunt, A. E. Batka, S. Schlanger, N. Lehnert, D. J. Stuehr
"Nitric oxide and heme-NO stimulate superoxide production by NADPH Oxidase 5"
Free Radic. Biol. Med. 2021, 172, 252-263

N. P. Vargo, J. B. Harland, B. W. Musselman, N. Lehnert, M. Z. Ertem, J. R. Robinson
"Calcium-ion Binding Mediates the Reversible Interconversion of Cis and Trans Peroxido Dicopper Cores"
Angew. Chem. Int. Ed. 2021, 60, 19836-19842

N. Pal, C. J. White, S. Demeshko, F. Meyer, N. Lehnert, A. Majumdar
"A Monohydrosulfidodinitrosyldiiron Complex That Generates N₂O as a Model for Flavodiiron Nitric Oxide Reductases: Reaction Mechanism and Electronic Structure"
Inorg. Chem. 2021, 60, 15890-15900
(Inorganic Chemistry FORUM: Renaissance in NO Chemistry)

V. Sosa Alfaro, J. Campecino, M. Tracy, S. J. Elliott, E. L. Hegg, N. Lehnert
"Elucidating Electron Storage and Distribution within the Pentaheme Scaffold of Cytochrome c Nitrite Reductase (NrfA)"
Biochemistry 2021, 60, 1853-1867

N. Lehnert, B. W. Musselman, L. C. Seefeldt
"Viewpoint: Grand Challenges in the Nitrogen Cycle"
Chem. Soc. Rev. 2021, 50, 3640-3646

A. Sarkar, E. L. Carter, J. B. Harland, A. L. Speelman, N. Lehnert, S. W. Ragsdale
"Ferric Heme as a CO/NO Sensor in the Nuclear Receptor Reverbβ by Coupling Gas Binding to Electron Transfer"
Proc. Nat. Acad. Sci. U.S.A. 2021, 118, e2016717118

R. Ramanan, S. S. Chaturvedi, N. Lehnert, C. J. Schofield, T. G. Karabencheva-Christova, C. Z. Christov
"Catalysis by the JmjC Histone Demethylase KDM4A Integrates Substrate Dynamics, Correlated Motions and Molecular Orbital Control"
Chem. Sci. 2020, 11, 9950-9961

B. W. Musselman, N. Lehnert
"Bridging and Axial Carbene Binding Modes in Cobalt Corrole Complexes: Effect on Carbene Transfer"
Chem. Commun. 2020, 56,14881-14884
(special issue: Bioinspired Metal Complexes for Chemical Transformations and Catalysis)

H. T. Dong, M. J. Chalkley, P. H. Oyala, J. Zhao, E. E. Alp, M. Y. Hu, J. C. Peters, N. Lehnert
"Exploring the Limits of Dative Boratrane Bonding: Iron as a Strong Lewis Base in Low-Valent Non-Heme Iron-Nitrosyl Complexes"
Inorg. Chem. 2020, 59, 14967-14982

K. Koebke, V. Sosa Alfaro, T. Pinter, A. Deb, N. Lehnert, C. Tard, J. Penner-Hahn, V. L. Pecoraro
"Traversing the Red-Green-Blue Color Spectrum in Rationally Designed Cupredoxins"
J. Am. Chem. Soc. 2020, 142, 15282-15294

J. Campecino, S. Lagishetty, Z. Wawrzak, V. Sosa Alfaro, N. Lehnert, G. Reguera, J. Hu, E. Hegg
"Cytochrome c nitrite reductase from Geobacter lovleyi represents a new NrfA subclass"
J. Biol. Chem. 2020, 295, 11455-11465

V. A. Larson, B. Battistella, K. Ray, N. Lehnert, W. Nam
"Iron and manganese oxo complexes, oxo wall and beyond"
Nat. Rev. Chem. 2020, 4, 404-419

A. P. Hunt, S. Samanta, M. R. Dent, M. W. Milbauer, J. N. Burstyn, N. Lehnert
"Model Complexes Elucidate The Role of the Proximal Hydrogen-Bonding Network in Cytochrome P450s"
Inorg. Chem. 2020, 59, 8034-8043

M. Jana, C. J. White, N. Pal, S. Demeshko, F. Meyer, N. Lehnert, A. Majumdar
"Functional Models for the Mono- and Dinitrosyl Intermediates of FNORs: Semireduction versus Superreduction of NO"
J. Am. Chem. Soc. 2020, 142, 6600-6616

S. O. Waheed, R. Ramanan, S. S. Chaturvedi, N. Lehnert, C. J. Schofield, C. Z. Christov, T. G. Karabencheva-Christova
"Role of Structural Dynamics in Selectivity and Mechanism of Non-Heme Fe(II) and 2-Oxoglutarate-Dependent Oxygenases Involved in DNA Repair"
ACS Cent. Sci. 2020, 6, 795-814

M. G. I. Galinato, E. P. Brocious, F. Paulat, S. Martin, J. Skodack, J. B. Harland, N. Lehnert
"Elucidating the Electronic Structure of High-Spin [Mn^III(TPP)Cl] Using Magnetic Circular Dichroism Spectroscopy"
Inorg. Chem. 2020, 59, 2144-2162

S. S. Chaturvedi, R. Ramanan, N. Lehnert, C. J. Schofield, T. G. Karabencheva-Christova, C. Z. Christov
"Catalysis by the Non-Heme Iron(II) Histone Demethylase PHF8 Involves Iron Center Rearrangement and Conformational Modulation of Substrate Orientation"
ACS Catal. 2020, 10, 1195-1209

M. R. Dent, M. W. Milbauer, A. P. Hunt, M. M. Aristov, I. Guzei, N. Lehnert, J. N. Burstyn
"Electron Paramagnetic Resonance Spectroscopy as a Probe of Hydrogen Bonding in Heme-Thiolate Proteins"
Inorg. Chem. 2019, 58, 16011-16027

N. Lehnert, K. Fujisawa, S. Camarena, H. T. Dong, C. J. White
"Activation of Non-Heme Iron-Nitrosyl Complexes: Turning up the Heat"
ACS Catal. 2019, 9, 10499-10518

H. T. Dong, A. L. Speelman, C. E. Kozemchak, D. Sil, C. Krebs, N. Lehnert
"The Fe₂(NO)₂ Diamond Core: A Unique Structural Motif in Non-Heme Iron-NO Chemistry"
Angew. Chem. Int. Ed. 2019, 58, 17695-17699

D. Maitra, E. L. Carter, R. Richardson, L. Rittie, V. Basrur, H. Zhang, A. I. Nesvizhskii, Y. Osawa, M. W. Wolf, S. W. Ragsdale, N. Lehnert, H. Herrmann, M. B. Omary
"Oxygen and conformation dependent protein oxidation and aggregation by porphyrins in hepatocytes and light-exposed cells"
Cell. Mol. Gastroenterol. Hepatol. 2019, 8, 659-682.e1

A. P. Hunt, A. E. Batka, M. Hosseinzadeh, J. Gregory, H. Haque, H. Ren, M. E. Meyerhoff, N. Lehnert
"Nitric Oxide Generation On Demand for Biomedical Applications via Electrocatalytic Nitrite Reduction by Copper BMPA- and BEPA-Carboxylate Complexes"
ACS Catal. 2019, 9, 7746-7758

J. Tejero, J. Santolini, A. P. Hunt, N. Lehnert, D. Stuehr
"Mechanism and regulation of ferrous heme-nitric oxide (NO) oxidation in NO synthases"
J. Biol. Chem. 2019, 294, 7904-7916

A. P. Hunt, N. Lehnert
"The Thiolate Trans Effect in Heme {FeNO}⁶ Complexes and Beyond: Insight into the Nature of the Push Effect"
Inorg. Chem. 2019, 58, 11317-11332
(selected for Journal cover: Issue 17, Sept 02, 2019)

K. Fujisawa, S. Soma, H. Kurihara, A. Ohta, Y. Miyakawa, H. T. Dong, N. Lehnert
"Stable Ferrous Mononitroxyl {FeNO}⁸ Complex with a Hindered Hydrotris(pyrazolyl)borate Coligand: Structure, Spectroscopic Characterization, and Reactivity towards NO and O₂"
Inorg. Chem. 2019, 58, 4059-4062

A. Manesis, B. Musselman, N. Lehnert, H. Shafaat
"Biological Precedence for an Enzymatic Nickel(III)-Alkyl State Generated by Direct Nucleophilic Addition: A Roadmap for Methyl Reactivity in Acetyl Coenzyme A Synthase"
Inorg. Chem. 2019, 58, 8969-8982
(selected for Journal cover: Issue 14, July 15, 2019)

N. B. Thompson, P. H. Oyala, H. T. Dong, M. J. Chalkley, J. Zhao, E. E. Alp, M. Hu, N. Lehnert, J. C. Peters
"Electronic Structures of an [Fe(NNR₂)]^+/0/- Redox Series: Ligand Non-Innocence and Implications for Catalytic Nitrogen Fixation"
Inorg. Chem. 2019, 58, 3535-3549

A. B. McQuarters, E. J. Blasei, E. E. Alp, J. Zhao. M. Hu, C. Krebs, N. Lehnert
"Synthetic Model Complex of the Key Intermediate in Cytochrome P450 Nitric Oxide Reductase (P450nor)"
Inorg. Chem. 2019, 58, 1398-1413

A. Rana, S. Amanullah, P. K. Das, A. B. McQuarters, N. Lehnert, A. Dey
"A Formally Ferric Heme Carbon Monoxide Adduct"
J. Am. Chem. Soc. 2019, 141, 5073-5077

A. Banerjee, J. Li, A. L. Speelman, C. J. White, P. L. Pawlak, W. W. Brennessel, N. Lehnert, F. A. Chavez
"A Structural Model for the Iron-Nitrosyl Adduct of Gentisate Dioxygenase"
Eur. J. Inorg. Chem. 2018, 4797-4804

H. T. Dong, C. J. White, B. Zhang, C. Krebs, N. Lehnert
"Non-Heme Diiron Model Complexes Can Mediate Direct NO Reduction: Mechanistic Insight into Flavodiiron NO Reductases"
J. Am. Chem. Soc. 2018, 140, 13429-13440

K. Koebke, L. Ruckthong, J. Meagher, E. Mathieu, J. Harland, A. Deb, N. Lehnert, C. Policar, C. Tard, J. Penner-Hahn, J. Stuckey, V. L. Pecoraro
"Clarifying the Copper Coordination Environment in a de Novo Designed Red Copper Protein"
Inorg. Chem. 2018, 57, 12291-12302

M. W. Wolf, K. Rizzolo, S. J. Eliott, N. Lehnert
"Resonance Raman, Electron Paramagnetic resonance, and Magnetic Circular Dichroism Spectroscopic Investigation of Diheme Cytochrome c Peroxidases from Nitrosomonas europaea and Shewanella oneidensis"
Biochemistry 2018, 57, 6416-6433

A. L. Speelman, C. J. White, B. Zhang, E. E. Alp, J. Zhao, M. Hu, C. Krebs, J. Penner-Hahn, N. Lehnert
"Non-Heme High-Spin {FeNO}^6-8 Complexes: One Ligand Platform Can Do It All"
J. Am. Chem. Soc. 2018, 140, 11341-11359

N. Lehnert, H. T. Dong, J. B. Harland, A. P. Hunt, C. J. White
"Reversing Nitrogen Fixation: microbial pathways that destroy ammonia and the resulting environmental impacts"
Nat. Chem. Rev. 2018, 2, 278-289

K. K. Konopinska, N. J. Schmidt, A. Hunt, N. Lehnert, J. Wu, C. Xi, M. E. Meyerhoff
"Comparison of Copper(II)-Ligand Complexes as Mediators for Preparing Electrochemically Modulated Nitric Oxide-Releasing Catheters"
ACS Appl. Mater. Interfaces 2018, 10, 25047-25055

A. G. Tebo, T. B. J. Pinter, R. Garcia-Serres, A. L. Speelman, C. Tard, O. Seneque, G. Blondin, 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"
Biochemistry 2018, 57, 2308-2316

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"
J. Am. Chem. Soc. 2018, 140, 2562-2574

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
"Mechanism of N-N Bond Formation by Transition Metal-Nitrosyl Complexes: Modeling Flavodiiron Nitric Oxide Reductases"
Inorg. Chem. 2018, 57, 4252-4269

M. Jana, N. Pal, C. J. 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, 2004-2015

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
"(Triphenylposhpine-κP)[bis(3,5-diisopropylpyrazol-1-yl)hydroborato-κN,N']copper(I)"
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 Fe_B 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
"[Fe^III(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-η¹:η¹ 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 N₂H_x 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