| Year |
Citation |
Score |
| 2024 |
Porte V, Milunovic MNM, Knof U, Leischner T, Danzl T, Kaiser D, Gruene T, Zalibera M, Jelemenska I, Bucinsky L, Jannuzzi SAV, DeBeer S, Novitchi G, Maulide N, Arion VB. Chemical and Redox Noninnocence of Pentane-2,4-dione Bis(-methylisothiosemicarbazone) in Cobalt Complexes and Their Application in Wacker-Type Oxidation. Jacs Au. 4: 1166-1183. PMID 38559722 DOI: 10.1021/jacsau.4c00005 |
0.384 |
|
| 2024 |
Wilson DWN, Fataftah MS, Mathe Z, Mercado BQ, DeBeer S, Holland PL. Three-Coordinate Nickel and Metal-Metal Interactions in a Heterometallic Iron-Sulfur Cluster. Journal of the American Chemical Society. PMID 38308743 DOI: 10.1021/jacs.3c12157 |
0.346 |
|
| 2024 |
Keilwerth M, Mao W, Malischewski M, Jannuzzi SAV, Breitwieser K, Heinemann FW, Scheurer A, DeBeer S, Munz D, Bill E, Meyer K. The synthesis and characterization of an iron(VII) nitrido complex. Nature Chemistry. PMID 38291260 DOI: 10.1038/s41557-023-01418-4 |
0.341 |
|
| 2023 |
Chrysina M, Drosou M, Castillo RG, Reus M, Neese F, Krewald V, Pantazis DA, DeBeer S. Nature of S-States in the Oxygen-Evolving Complex Resolved by High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy. Journal of the American Chemical Society. PMID 37970825 DOI: 10.1021/jacs.3c06046 |
0.533 |
|
| 2023 |
Hou K, Börgel J, Jiang HZH, SantaLucia DJ, Kwon H, Zhuang H, Chakarawet K, Rohde RC, Taylor JW, Dun C, Paley MV, Turkiewicz AB, Park JG, Mao H, Zhu Z, ... ... DeBeer S, et al. Reactive high-spin iron(IV)-oxo sites through dioxygen activation in a metal-organic framework. Science (New York, N.Y.). 382: 547-553. PMID 37917685 DOI: 10.1126/science.add7417 |
0.486 |
|
| 2023 |
Wandzilak A, Grubel K, Skubi KL, McWilliams SF, Bessas D, Rana A, Hugenbruch S, Dey A, Holland PL, DeBeer S. Mössbauer and Nuclear Resonance Vibrational Spectroscopy Studies of Iron Species Involved in N-N Bond Cleavage. Inorganic Chemistry. PMID 37902987 DOI: 10.1021/acs.inorgchem.3c02594 |
0.498 |
|
| 2023 |
Hall KR, Joseph C, Ayuso-Fernández I, Tamhankar A, Rieder L, Skaali R, Golten O, Neese F, Røhr ÅK, Jannuzzi SAV, DeBeer S, Eijsink VGH, Sørlie M. A Conserved Second Sphere Residue Tunes Copper Site Reactivity in Lytic Polysaccharide Monooxygenases. Journal of the American Chemical Society. PMID 37584157 DOI: 10.1021/jacs.3c05342 |
0.465 |
|
| 2023 |
Liu Y, Chatterjee S, Cutsail GE, Peredkov S, Gupta SK, Dechert S, DeBeer S, Meyer F. CuS Cluster in "0-Hole" and "1-Hole" States: Geometric and Electronic Structure Variations for the Active Cu* Site of NO Reductase. Journal of the American Chemical Society. 145: 18477-18486. PMID 37565682 DOI: 10.1021/jacs.3c04893 |
0.498 |
|
| 2023 |
Abi Ghaida F, Brinkert K, Chen P, DeBeer S, Hoffman BM, Holland PL, Laxmi S, MacFarlane D, Peters JC, Peters JW, Pickett CJ, Seefeldt LC, Shylin SI, Stephens IEL, Vincent KA, et al. Enzymatic N activation: general discussion. Faraday Discussions. PMID 37358386 DOI: 10.1039/d3fd90011h |
0.322 |
|
| 2023 |
Mao W, Zhang Z, Fehn D, Jannuzzi SAV, Heinemann FW, Scheurer A, van Gastel M, DeBeer S, Munz D, Meyer K. Synthesis and Reactivity of a Cobalt-Supported Singlet Nitrene. Journal of the American Chemical Society. 145: 13650-13662. PMID 37310290 DOI: 10.1021/jacs.3c01478 |
0.388 |
|
| 2023 |
Pang Y, Nöthling N, Leutzsch M, Kang L, Bill E, van Gastel M, Reijerse E, Goddard R, Wagner L, SantaLucia D, DeBeer S, Neese F, Cornella J. Synthesis and isolation of a triplet bismuthinidene with a quenched magnetic response. Science (New York, N.Y.). eadg2833. PMID 37200451 DOI: 10.1126/science.adg2833 |
0.435 |
|
| 2023 |
Kovel CB, Darmon JM, Stieber SCE, Pombar G, Pabst TP, Theis B, Turner ZR, Üngör Ö, Shatruk M, DeBeer S, Chirik PJ. Bimolecular Reductive Elimination of Ethane from Pyridine(diimine) Iron Methyl Complexes: Mechanism, Electronic Structure, and Entry into [2+2] Cycloaddition Catalysis. Journal of the American Chemical Society. 145: 5061-5073. PMID 36821524 DOI: 10.1021/jacs.2c10547 |
0.303 |
|
| 2023 |
Yogendra S, Wilson DWN, Hahn AW, Weyhermüller T, Van Stappen C, Holland P, DeBeer S. Sulfur-Ligated [2Fe-2C] Clusters as Synthetic Model Systems for Nitrogenase. Inorganic Chemistry. PMID 36715662 DOI: 10.1021/acs.inorgchem.2c03693 |
0.342 |
|
| 2023 |
Caserta G, Hartmann S, Van Stappen C, Karafoulidi-Retsou C, Lorent C, Yelin S, Keck M, Schoknecht J, Sergueev I, Yoda Y, Hildebrandt P, Limberg C, DeBeer S, Zebger I, Frielingsdorf S, et al. Stepwise assembly of the active site of [NiFe]-hydrogenase. Nature Chemical Biology. PMID 36702959 DOI: 10.1038/s41589-022-01226-w |
0.335 |
|
| 2022 |
Keilwerth M, Mao W, Jannuzzi SAV, Grunwald L, Heinemann FW, Scheurer A, Sutter J, DeBeer S, Munz D, Meyer K. From Divalent to Pentavalent Iron Imido Complexes and an Fe(V) Nitride via N-C Bond Cleavage. Journal of the American Chemical Society. PMID 36583993 DOI: 10.1021/jacs.2c09072 |
0.361 |
|
| 2022 |
Cutsail GE, Banerjee R, Rice DB, McCubbin Stepanic O, Lipscomb JD, DeBeer S. Determination of the iron(IV) local spin states of the Q intermediate of soluble methane monooxygenase by Kβ X-ray emission spectroscopy. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. PMID 35988092 DOI: 10.1007/s00775-022-01953-4 |
0.328 |
|
| 2022 |
Decamps L, Rice D, DeBeer S. An Fe6C Core in All Nitrogenase Cofactors. Angewandte Chemie (International Ed. in English). PMID 35975943 DOI: 10.1002/anie.202209190 |
0.32 |
|
| 2022 |
Mao W, Fehn D, Heinemann FW, Scheurer A, van Gastel M, Jannuzzi SAV, DeBeer S, Munz D, Meyer K. Umpolung in a Pair of Cobalt(III) Terminal Imido/Imidyl Complexes. Angewandte Chemie (International Ed. in English). PMID 35674679 DOI: 10.1002/anie.202206848 |
0.369 |
|
| 2022 |
Aldous L, Comba P, DeBeer S, Dey A, Draksharapu A, Duboc C, Itoh S, Karlin K, Kundu S, López Domene R, Maréchal JD, Mazumdar S, Mukherjee R, Parker D, Pordea A, et al. Small molecule activation and synthetic analogues: general discussion. Faraday Discussions. PMID 35531924 DOI: 10.1039/d2fd90012b |
0.477 |
|
| 2022 |
Anilkumar A, Ash P, Chakravarty AR, Comba P, DeBeer S, Dey A, Draksharapu A, Goswami D, Itoh S, Karlin K, Lakshmi KV, Mazumdar S, Pantazis D, Parker D, Que L, et al. Electron transfer, spectroscopy and theory: general discussion. Faraday Discussions. PMID 35510729 DOI: 10.1039/d2fd90013k |
0.527 |
|
| 2022 |
Souilah C, Jannuzzi SAV, Demirbas D, Ivlev S, Swart M, DeBeer S, Casitas A. Synthesis of Fe and Fe Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano-Transfer One-Electron Oxidants. Angewandte Chemie (International Ed. in English). e202201699. PMID 35285116 DOI: 10.1002/anie.202201699 |
0.306 |
|
| 2022 |
Chatterjee S, Harden I, Bistoni G, Castillo RG, Chabbra S, van Gastel M, Schnegg A, Bill E, Birrell JA, Morandi B, Neese F, DeBeer S. A Combined Spectroscopic and Computational Study on the Mechanism of Iron-Catalyzed Aminofunctionalization of Olefins Using Hydroxylamine Derived N-O Reagent as the "Amino" Source and "Oxidant". Journal of the American Chemical Society. PMID 35119853 DOI: 10.1021/jacs.1c11083 |
0.511 |
|
| 2022 |
Henthorn JT, DeBeer S. Selenium Valence-to-Core X-ray Emission Spectroscopy and Kβ HERFD X-ray Absorption Spectroscopy as Complementary Probes of Chemical and Electronic Structure. Inorganic Chemistry. 61: 2760-2767. PMID 35113562 DOI: 10.1021/acs.inorgchem.1c02802 |
0.422 |
|
| 2022 |
Geoghegan BL, Liu Y, Peredkov S, Dechert S, Meyer F, DeBeer S, Cutsail GE. Combining Valence-to-Core X-ray Emission and Cu K-edge X-ray Absorption Spectroscopies to Experimentally Assess Oxidation State in Organometallic Cu(I)/(II)/(III) Complexes. Journal of the American Chemical Society. PMID 35050605 DOI: 10.1021/jacs.1c09505 |
0.528 |
|
| 2021 |
Gerz I, Jannuzzi SAV, Hylland KT, Negri C, Wragg DS, Øien-Ødegaard S, Tilset M, Olsbye U, DeBeer S, Amedjkouh M. Structural Elucidation, Aggregation, and Dynamic Behaviour of -Copper(I) Schiff Base Complexes in Solid and in Solution: A Combined NMR, X-ray Spectroscopic and Crystallographic Investigation. European Journal of Inorganic Chemistry. 2021: 4762-4775. PMID 35874966 DOI: 10.1002/ejic.202100722 |
0.366 |
|
| 2021 |
Levin N, Casadevall C, Cutsail GE, Lloret-Fillol J, DeBeer S, Rüdiger O. XAS and EPR in Situ Observation of Ru(V) Oxo Intermediate in a Ru Water Oxidation Complex. Chemelectrochem. 9: e202101271. PMID 35874044 DOI: 10.1002/celc.202101271 |
0.313 |
|
| 2021 |
Spiller N, Bjornsson R, DeBeer S, Neese F. Carbon Monoxide Binding to the Iron-Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics Investigation. Inorganic Chemistry. 60: 18031-18047. PMID 34767349 DOI: 10.1021/acs.inorgchem.1c02649 |
0.517 |
|
| 2021 |
Mathe Z, McCubbin Stepanic O, Peredkov S, DeBeer S. Phosphorus Kβ X-ray emission spectroscopy detects non-covalent interactions of phosphate biomolecules . Chemical Science. 12: 7888-7901. PMID 34168842 DOI: 10.1039/d1sc01266e |
0.308 |
|
| 2021 |
Cutsail GE, Ross MO, Rosenzweig AC, DeBeer S. Towards a unified understanding of the copper sites in particulate methane monooxygenase: an X-ray absorption spectroscopic investigation. Chemical Science. 12: 6194-6209. PMID 33996018 DOI: 10.1039/d1sc00676b |
0.354 |
|
| 2021 |
Schulz CE, Castillo RG, Pantazis DA, DeBeer S, Neese F. Structure-Spectroscopy Correlations for Intermediate Q of Soluble Methane Monooxygenase: Insights from QM/MM Calculations. Journal of the American Chemical Society. PMID 33884874 DOI: 10.1021/jacs.1c01180 |
0.517 |
|
| 2021 |
Peters JW, Einsle O, Dean DR, DeBeer S, Hoffman BM, Holland PL, Seefeldt LC. Comment on "Structural evidence for a dynamic metallocofactor during N reduction by Mo-nitrogenase". Science (New York, N.Y.). 371. PMID 33574183 DOI: 10.1126/science.abe5481 |
0.379 |
|
| 2021 |
DeBeer S, Castillo RG, Hahn AW, Van Kuiken BE, Henthorn JT. Probing physical oxidation state via resonant X-ray emission spectroscopy: Applications to iron model complexes and nitrogenase. Angewandte Chemie (International Ed. in English). PMID 33497500 DOI: 10.1002/anie.202015669 |
0.763 |
|
| 2020 |
Van Stappen C, Decamps L, DeBeer S. Preparation and spectroscopic characterization of lyophilized Mo nitrogenase. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 26: 81-91. PMID 33381859 DOI: 10.1007/s00775-020-01838-4 |
0.319 |
|
| 2020 |
Duan PC, Schulz RA, Römer A, Van Kuiken BE, Dechert S, Demeshko S, Cutsail GE, DeBeer S, Mata R, Meyer F. Ligand Protonation Triggers H2 Release from a Dinickel Dihydride Complex to Give a Doubly "T"-Shaped Dinickel(I) Metallodiradical. Angewandte Chemie (International Ed. in English). PMID 33026170 DOI: 10.1002/anie.202011494 |
0.772 |
|
| 2020 |
McCubbin Stepanic O, Ward J, Penner-Hahn JE, Deb A, Bergmann U, DeBeer S. Probing a Silent Metal: A Combined X-ray Absorption and Emission Spectroscopic Study of Biologically Relevant Zinc Complexes. Inorganic Chemistry. PMID 32893611 DOI: 10.1021/Acs.Inorgchem.0C01931 |
0.676 |
|
| 2020 |
Beheshti Askari A, Al Samarai M, Hiraoka N, Ishii H, Tillmann L, Muhler M, DeBeer S. In situ X-ray emission and high-resolution X-ray absorption spectroscopy applied to Ni-based bimetallic dry methane reforming catalysts. Nanoscale. 12: 15185-15192. PMID 32657291 DOI: 10.1039/D0Nr01960G |
0.383 |
|
| 2020 |
Yu M, Moon GH, Castillo RG, DeBeer S, Weidenthaler C, Tüysüz H. Dual Role of Silver Moieties Coupled with Ordered Mesoporous Cobalt Oxide towards Electrocatalytic Oxygen Evolution Reaction. Angewandte Chemie (International Ed. in English). PMID 32537829 DOI: 10.1002/Anie.202003801 |
0.392 |
|
| 2020 |
Rodríguez-Maciá P, Galle L, Bjornsson R, Lorent C, Zebger I, Yoda Y, Cramer S, DeBeer S, Span I, Birrell J. Caught in the Hinact: Crystal Structure and Spectroscopy Reveal a Sulfur Bound to the Active Site of an O2-stable State of [FeFe] Hydrogenase. Angewandte Chemie (International Ed. in English). PMID 32488975 DOI: 10.1002/Anie.202005208 |
0.409 |
|
| 2020 |
Levin N, Peredkov S, Weyhermüller T, Rüdiger O, Pereira NB, Grötzsch D, Kalinko A, DeBeer S. Ruthenium 4d-to-2p X-ray Emission Spectroscopy: A Simultaneous Probe of the Metal and the Bound Ligands. Inorganic Chemistry. PMID 32390417 DOI: 10.1021/Acs.Inorgchem.0C00663 |
0.481 |
|
| 2020 |
Castillo RG, Henthorn JT, McGale J, Maganas D, DeBeer S. Kβ X-Ray Emission Spectroscopic Study of a Second-Row Transition Metal (Mo) and Its Application to Nitrogenase-Related Model Complexes. Angewandte Chemie (International Ed. in English). PMID 32363668 DOI: 10.1002/Anie.202003621 |
0.477 |
|
| 2020 |
Van Stappen C, Decamps L, Cutsail GE, Bjornsson R, Henthorn JT, Birrell JA, DeBeer S. The Spectroscopy of Nitrogenases. Chemical Reviews. PMID 32237739 DOI: 10.1021/Acs.Chemrev.9B00650 |
0.365 |
|
| 2020 |
Maganas D, Kowalska JK, Van Stappen C, DeBeer S, Neese F. Mechanism of L-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment-A case study on V/V complexes. The Journal of Chemical Physics. 152: 114107. PMID 32199419 DOI: 10.1063/1.5129029 |
0.704 |
|
| 2020 |
Zimmermann P, Peredkov S, Abdala PM, DeBeer S, Tromp M, Müller C, van Bokhoven JA. Modern X-ray spectroscopy: XAS and XES in the laboratory Coordination Chemistry Reviews. 423: 213466. DOI: 10.1016/J.Ccr.2020.213466 |
0.419 |
|
| 2020 |
Spiller N, Chilkuri VG, DeBeer S, Neese F. Sulfur vs. Selenium as Bridging Ligand in Di-Iron Complexes: A Theoretical Analysis European Journal of Inorganic Chemistry. 2020: 1525-1538. DOI: 10.1002/Ejic.202000033 |
0.522 |
|
| 2019 |
Van Stappen C, Thorhallsson AT, Decamps L, Bjornsson R, DeBeer S. Resolving the structure of the E state of Mo nitrogenase through Mo and Fe K-edge EXAFS and QM/MM calculations. Chemical Science. 10: 9807-9821. PMID 32055350 DOI: 10.1039/C9Sc02187F |
0.466 |
|
| 2019 |
Birrell JA, Pelmenschikov V, Mishra N, Wang H, Yoda Y, Tamasaku K, Rauchfuss TB, Cramer SP, Lubitz W, DeBeer S. Spectroscopic and Computational Evidence that [FeFe] Hydrogenases Operate Exclusively with CO-bridged Intermediates. Journal of the American Chemical Society. PMID 31820961 DOI: 10.1021/Jacs.9B09745 |
0.387 |
|
| 2019 |
Liu Y, Resch SG, Klawitter I, Cutsail GE, Demeshko S, Dechert S, Kühn FE, DeBeer S, Meyer F. An Adaptable N-Heterocyclic Carbene Macrocycle Hosting Copper in three Oxidation States. Angewandte Chemie (International Ed. in English). PMID 31769151 DOI: 10.1002/Anie.201912745 |
0.62 |
|
| 2019 |
Mathe Z, Pantazis DA, Lee HB, Gnewkow R, Van Kuiken BE, Agapie T, DeBeer S. Calcium Valence-to-Core X-ray Emission Spectroscopy: A Sensitive Probe of Oxo Protonation in Structural Models of the Oxygen-Evolving Complex. Inorganic Chemistry. PMID 31743026 DOI: 10.1021/Acs.Inorgchem.9B02866 |
0.758 |
|
| 2019 |
Cutsail GE, Blaesi EJ, Pollock CJ, Bollinger JM, Krebs C, DeBeer S. High-resolution iron X-ray absorption spectroscopic and computational studies of non-heme diiron peroxo intermediates. Journal of Inorganic Biochemistry. 203: 110877. PMID 31710865 DOI: 10.1016/J.Jinorgbio.2019.110877 |
0.823 |
|
| 2019 |
DeRosha DE, Chilkuri VG, Van Stappen C, Bill E, Mercado BQ, DeBeer S, Neese F, Holland PL. Planar three-coordinate iron sulfide in a synthetic [4Fe-3S] cluster with biomimetic reactivity. Nature Chemistry. PMID 31611632 DOI: 10.1038/S41557-019-0341-7 |
0.515 |
|
| 2019 |
McGale J, Cutsail GE, Joseph C, Rose MJ, DeBeer S. Spectroscopic X-ray and Mössbauer Characterization of M and M Iron(Molybdenum)-Carbonyl Carbide Clusters: High Carbide-Iron Covalency Enhances Local Iron Site Electron Density Despite Cluster Oxidation. Inorganic Chemistry. PMID 31553598 DOI: 10.1021/Acs.Inorgchem.9B01870 |
0.474 |
|
| 2019 |
Al Samarai M, Hahn AW, Beheshti Askari A, Cui YT, Yamazoe K, Miyawaki J, Harada Y, Rüdiger O, DeBeer S. Elucidation of Structure-Activity Correlations in a Nickel-Manganese Oxide OER Catalyst by Operando Ni L-edge XAS and 2p3d RIXS. Acs Applied Materials & Interfaces. PMID 31523947 DOI: 10.1021/Acsami.9B06752 |
0.347 |
|
| 2019 |
Van Stappen C, Davydov R, Yang ZY, Fan R, Guo Y, Bill E, Seefeldt LC, Hoffman BM, DeBeer S. Spectroscopic Description of the E State of Mo Nitrogenase Based on Mo and Fe X-ray Absorption and Mössbauer Studies. Inorganic Chemistry. PMID 31441651 DOI: 10.1021/Acs.Inorgchem.9B01951 |
0.603 |
|
| 2019 |
Speelman AL, Čorić I, Van Stappen C, DeBeer S, Mercado BQ, Holland PL. Nitrogenase-Relevant Reactivity of a Synthetic Iron-Sulfur-Carbon Site. Journal of the American Chemical Society. PMID 31403298 DOI: 10.1021/Jacs.9B05353 |
0.404 |
|
| 2019 |
Chrysina M, Heyno E, Kutin Y, Reus M, Nilsson H, Nowaczyk MM, DeBeer S, Neese F, Messinger J, Lubitz W, Cox N. Five-coordinate Mn intermediate in the activation of nature's water splitting cofactor. Proceedings of the National Academy of Sciences of the United States of America. PMID 31391299 DOI: 10.1073/Pnas.1817526116 |
0.504 |
|
| 2019 |
Henthorn JT, Arias RJ, Koroidov S, Kroll T, Sokaras D, Bergmann U, Rees DC, DeBeer S. Localized Electronic Structure of Nitrogenase FeMoco Re-vealed by Selenium K-edge High Resolution X-ray Absorption Spectroscopy. Journal of the American Chemical Society. PMID 31356071 DOI: 10.1021/Jacs.9B06988 |
0.504 |
|
| 2019 |
Yogendra S, Weyhermüller T, Hahn AW, DeBeer S. From Ylides to Doubly Yldiide-Bridged Iron(II) High Spin Dimers via Self-Protolysis. Inorganic Chemistry. PMID 31260277 DOI: 10.1021/Acs.Inorgchem.9B01086 |
0.455 |
|
| 2019 |
Chilkuri VG, DeBeer S, Neese F. Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron-Sulfur Dimers. Inorganic Chemistry. PMID 31247844 DOI: 10.1021/Acs.Inorgchem.9B00974 |
0.557 |
|
| 2019 |
Kowalska J, Henthorn J, Van Stappen C, Trncik C, Einsle O, Keavney D, DeBeer S. X-ray Magnetic Circular Dichroism Spectroscopy Applied to Nitrogenase and Related Models: Experimental Evidence for a Spin-Coupled Mo(III). Angewandte Chemie (International Ed. in English). PMID 31119827 DOI: 10.1002/Anie.201901899 |
0.644 |
|
| 2019 |
Cutsail G, Gagnon N, Spaeth A, Tolman W, DeBeer S. Valence-to-Core X-ray Emission Spectroscopy as a Probe of O-O Bond Activation in Cu2O2 complexes. Angewandte Chemie (International Ed. in English). PMID 30994976 DOI: 10.1002/Anie.201903749 |
0.367 |
|
| 2019 |
Kalläne SI, Hahn AW, Weyhermüller T, Bill E, Neese F, DeBeer S, van Gastel M. Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation. Inorganic Chemistry. PMID 30907584 DOI: 10.1021/Acs.Inorgchem.9B00177 |
0.618 |
|
| 2019 |
Maganas D, Kowalska JK, Nooijen M, DeBeer S, Neese F. Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl] molecules. The Journal of Chemical Physics. 150: 104106. PMID 30876345 DOI: 10.1063/1.5051613 |
0.734 |
|
| 2019 |
Kowalska JK, Henthorn JT, Van Stappen C, Trncik C, Einsle O, Keavney D, DeBeer S. Inside Cover: X‐ray Magnetic Circular Dichroism Spectroscopy Applied to Nitrogenase and Related Models: Experimental Evidence for a Spin‐Coupled Molybdenum(III) Center (Angew. Chem. Int. Ed. 28/2019) Angewandte Chemie International Edition. 58: 9292-9292. DOI: 10.1002/Anie.201907043 |
0.568 |
|
| 2018 |
Malzer W, Grötzsch D, Gnewkow R, Schlesiger C, Kowalewski F, Van Kuiken B, DeBeer S, Kanngießer B. A laboratory spectrometer for high throughput X-ray emission spectroscopy in catalysis research. The Review of Scientific Instruments. 89: 113111. PMID 30501328 DOI: 10.1063/1.5035171 |
0.738 |
|
| 2018 |
Cutsail Iii GE, Banerjee R, Zhou A, Que L, Lipscomb JD, DeBeer S. High-Resolution EXAFS Provides Evidence for a Longer Fe•••Fe Distance in the Q Intermediate of Methane Monooxygenase. Journal of the American Chemical Society. PMID 30398343 DOI: 10.1021/Jacs.8B10313 |
0.445 |
|
| 2018 |
Hahn AW, Van Kuiken BE, Chilkuri VG, Levin N, Bill E, Weyhermüller T, Nicolaou A, Miyawaki J, Harada Y, DeBeer S. Probing the Valence Electronic Structure of Low-Spin Ferrous and Ferric Complexes Using 2p3d Resonant Inelastic X-ray Scattering (RIXS). Inorganic Chemistry. PMID 30044087 DOI: 10.1021/Acs.Inorgchem.8B01550 |
0.777 |
|
| 2018 |
Galle LM, Cutsail Iii GE, Nischwitz V, DeBeer S, Span I. Spectroscopic characterization of the Co-substituted C-terminal domain of rubredoxin-2. Biological Chemistry. 399: 787-798. PMID 29894292 DOI: 10.1515/Hsz-2018-0142 |
0.762 |
|
| 2018 |
Chantzis A, Kowalska JK, Maganas D, DeBeer S, Neese F. Ab initio Wavefunction-based Determination of Element Specific Shifts for the Efficient Calculation of X-Ray Absorption Spectra of Main Group Elements and First Row Transition Metals. Journal of Chemical Theory and Computation. PMID 29894196 DOI: 10.1021/Acs.Jctc.8B00249 |
0.697 |
|
| 2018 |
Van Kuiken BE, Hahn AW, Nayyar B, Schiewer CE, Lee SC, Meyer F, Weyhermüller T, Nicolaou A, Cui YT, Miyawaki J, Harada Y, DeBeer S. Electronic Spectra of Iron-Sulfur Complexes Measured by 2p3d RIXS Spectroscopy. Inorganic Chemistry. PMID 29847108 DOI: 10.1021/Acs.Inorgchem.8B01010 |
0.801 |
|
| 2018 |
Van Stappen C, Maganas D, DeBeer S, Bill E, Neese F. Investigations of the Magnetic and Spectroscopic Properties of V(III) and V(IV) Complexes. Inorganic Chemistry. PMID 29791147 DOI: 10.1021/Acs.Inorgchem.8B00486 |
0.566 |
|
| 2018 |
Leipzig BK, Rees JA, Kowalska JK, Theisen RM, Kavčič M, Poon PCY, Kaminsky W, DeBeer S, Bill E, Kovacs JA. How Do Ring Size and π-Donating Thiolate Ligands Affect Redox-Active, α-Imino-N-heterocycle Ligand Activation? Inorganic Chemistry. PMID 29411979 DOI: 10.1021/Acs.Inorgchem.7B02748 |
0.66 |
|
| 2018 |
Maganas D, DeBeer S, Neese F. A Pair Natural Orbitals Restricted Open Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems. The Journal of Physical Chemistry. A. PMID 29313679 DOI: 10.1021/Acs.Jpca.7B10880 |
0.607 |
|
| 2017 |
DeBeer S. Advanced X-ray Spectroscopic Methods for Studying Iron-Sulfur-Containing Proteins and Model Complexes. Methods in Enzymology. 599: 427-450. PMID 29746249 DOI: 10.1016/Bs.Mie.2017.09.008 |
0.479 |
|
| 2017 |
Castillo RG, Banerjee R, Allpress CJ, Rohde GT, Bill E, Que L, Lipscomb JD, DeBeer S. High-Energy Resolution Fluorescence Detected X-ray Absorption of the Q intermediate of Soluble Methane Monooxygenase. Journal of the American Chemical Society. PMID 29136468 DOI: 10.1021/Jacs.7B09560 |
0.468 |
|
| 2017 |
Maganas D, DeBeer S, Neese F. A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study. Inorganic Chemistry. PMID 28920680 DOI: 10.1021/Acs.Inorgchem.7B01810 |
0.601 |
|
| 2017 |
Chilkuri VG, DeBeer S, Neese F. Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap Model. Inorganic Chemistry. PMID 28829123 DOI: 10.1021/Acs.Inorgchem.7B01371 |
0.607 |
|
| 2017 |
Hahn AW, Van Kuiken BE, Al Samarai M, Atanasov M, Weyhermüller T, Cui YT, Miyawaki J, Harada Y, Nicolaou A, DeBeer S. Measurement of the Ligand Field Spectra of Ferrous and Ferric Iron Chlorides Using 2p3d RIXS. Inorganic Chemistry. PMID 28653856 DOI: 10.1021/Acs.Inorgchem.7B00940 |
0.767 |
|
| 2017 |
Kowalska JK, Nayyar B, Rees JA, Schiewer CE, Lee SC, Kovacs JA, Meyer F, Weyhermüller T, Otero E, DeBeer S. Iron L2,3-Edge X-ray Absorption and X-ray Magnetic Circular Dichroism Studies of Molecular Iron Complexes with Relevance to the FeMoco and FeVco Active Sites of Nitrogenase. Inorganic Chemistry. PMID 28653855 DOI: 10.1021/Acs.Inorgchem.7B00852 |
0.734 |
|
| 2017 |
Römelt C, Song J, Tarrago M, Rees JA, van Gastel M, Weyhermüller T, DeBeer S, Bill E, Neese F, Ye S. Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO2 Reduction. Inorganic Chemistry. PMID 28379689 DOI: 10.1021/Acs.Inorgchem.7B00401 |
0.557 |
|
| 2017 |
Casitas A, Rees JA, Goddard R, Bill E, DeBeer S, Fürstner A. Two Exceptional Homoleptic Iron(IV) Tetraalkyl Complexes. Angewandte Chemie (International Ed. in English). PMID 28251752 DOI: 10.1002/Anie.201612299 |
0.403 |
|
| 2017 |
Rees JA, Bjornsson R, Kowalska JK, Lima FA, Schlesier J, Sippel D, Weyhermüller T, Einsle O, Kovacs JA, DeBeer S. Comparative electronic structures of nitrogenase FeMoco and FeVco. Dalton Transactions (Cambridge, England : 2003). PMID 28154874 DOI: 10.1039/C7Dt00128B |
0.677 |
|
| 2017 |
Bjornsson R, Neese F, DeBeer S. Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge. Inorganic Chemistry. 56: 1470-1477. PMID 28071903 DOI: 10.1021/Acs.Inorgchem.6B02540 |
0.558 |
|
| 2017 |
Koziej D, DeBeer S. Application of Modern X-ray Spectroscopy in Chemistry—Beyond Studying the Oxidation State Chemistry of Materials. 29: 7051-7053. DOI: 10.1021/Acs.Chemmater.7B03455 |
0.401 |
|
| 2016 |
Van Kuiken BE, Hahn AW, Maganas D, DeBeer S. Measuring Spin-Allowed and Spin-Forbidden d-d Excitations in Vanadium Complexes with 2p3d Resonant Inelastic X-ray Scattering. Inorganic Chemistry. PMID 27731986 DOI: 10.1021/Acs.Inorgchem.6B02053 |
0.749 |
|
| 2016 |
Rees JA, Wandzilak A, Maganas D, Wurster NI, Hugenbruch S, Kowalska JK, Pollock CJ, Lima FA, Finkelstein KD, DeBeer S. Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K[Formula: see text] emission spectra. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 21: 793-805. PMID 27251139 DOI: 10.1007/S00775-016-1358-7 |
0.811 |
|
| 2016 |
Kupper C, Rees JA, Dechert S, DeBeer S, Meyer F. Complete Series of {FeNO}(8), {FeNO}(7) and {FeNO}(6) Complexes Stabilized by a Tetracarbene Macrocycle. Journal of the American Chemical Society. PMID 27191681 DOI: 10.1021/Jacs.6B00584 |
0.666 |
|
| 2016 |
Kowalska JK, Hahn AW, Albers A, Schiewer CE, Bjornsson R, Lima FA, Meyer F, DeBeer S. X-ray Absorption and Emission Spectroscopic Studies of [L2Fe2S2](n) Model Complexes: Implications for the Experimental Evaluation of Redox States in Iron-Sulfur Clusters. Inorganic Chemistry. PMID 27097289 DOI: 10.1021/Acs.Inorgchem.6B00295 |
0.736 |
|
| 2016 |
Martin-Diaconescu V, Chacón KN, Delgado-Jaime MU, Sokaras D, Weng TC, DeBeer S, Blackburn NJ. Kβ Valence to Core X-ray Emission Studies of Cu(I) Binding Proteins with Mixed Methionine - Histidine Coordination. Relevance to the Reactivity of the M- and H-sites of Peptidylglycine Monooxygenase. Inorganic Chemistry. PMID 26965786 DOI: 10.1021/Acs.Inorgchem.5B02842 |
0.81 |
|
| 2016 |
Hugenbruch S, Shafaat HS, Krämer T, Delgado-Jaime MU, Weber K, Neese F, Lubitz W, DeBeer S. In search of metal hydrides: an X-ray absorption and emission study of [NiFe] hydrogenase model complexes. Physical Chemistry Chemical Physics : Pccp. PMID 26924248 DOI: 10.1039/C5Cp07293J |
0.825 |
|
| 2016 |
Kowalska JK, Lima FA, Pollock CJ, Rees JA, DeBeer S. A Practical Guide to High-resolution X-ray Spectroscopic Measurements and their Applications in Bioinorganic Chemistry Israel Journal of Chemistry. 56: 803-815. DOI: 10.1002/Ijch.201600037 |
0.789 |
|
| 2015 |
Barnett BR, Moore CE, Chandrasekaran P, Sproules S, Rheingold AL, DeBeer S, Figueroa JS. Metal-only Lewis pairs between group 10 metals and Tl(i) or Ag(i): insights into the electronic consequences of Z-type ligand binding. Chemical Science. 6: 7169-7178. PMID 29861954 DOI: 10.1039/C5Sc03104D |
0.397 |
|
| 2015 |
Tomson NC, Williams KD, Dai X, Sproules S, DeBeer S, Warren TH, Wieghardt K. Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal-ligand interactions. Chemical Science. 6: 2474-2487. PMID 29308158 DOI: 10.1039/C4Sc03294B |
0.426 |
|
| 2015 |
Krewald V, Retegan M, Cox N, Messinger J, Lubitz W, DeBeer S, Neese F, Pantazis DA. Metal oxidation states in biological water splitting. Chemical Science. 6: 1676-1695. PMID 29308133 DOI: 10.1039/C4Sc03720K |
0.53 |
|
| 2015 |
Pollock CJ, DeBeer S. Insights into the Geometric and Electronic Structure of Transition Metal Centers from Valence-to-Core X-ray Emission Spectroscopy. Accounts of Chemical Research. 48: 2967-2975. PMID 26401686 DOI: 10.1021/Acs.Accounts.5B00309 |
0.779 |
|
| 2015 |
Rees JA, Bjornsson R, Schlesier J, Sippel D, Einsle O, DeBeer S. The Fe-V Cofactor of Vanadium Nitrogenase Contains an Interstitial Carbon Atom. Angewandte Chemie (International Ed. in English). 54: 13249-52. PMID 26376620 DOI: 10.1002/Anie.201505930 |
0.452 |
|
| 2015 |
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. How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II. Journal of the American Chemical Society. PMID 26352328 DOI: 10.1021/Jacs.5B00783 |
0.815 |
|
| 2015 |
Bjornsson R, Delgado-Jaime MU, Lima FA, Sippel D, Schlesier J, Weyhermüller T, Einsle O, Neese F, DeBeer S. Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase. Zeitschrift Fur Anorganische Und Allgemeine Chemie. 641: 65-71. PMID 26213424 DOI: 10.1002/Zaac.201400446 |
0.806 |
|
| 2015 |
Gennari M, Brazzolotto D, Pécaut J, Cherrier MV, Pollock CJ, DeBeer S, Retegan M, Pantazis DA, Neese F, Rouzières M, Clérac R, Duboc C. Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol. Journal of the American Chemical Society. PMID 26076066 DOI: 10.1021/Jacs.5B04917 |
0.749 |
|
| 2015 |
Rees JA, Martin-Diaconescu V, Kovacs JA, DeBeer S. X-ray Absorption and Emission Study of Dioxygen Activation by a Small-Molecule Manganese Complex. Inorganic Chemistry. 54: 6410-22. PMID 26061165 DOI: 10.1021/Acs.Inorgchem.5B00699 |
0.791 |
|
| 2015 |
Goswami M, Lyaskovskyy V, Domingos SR, Buma WJ, Woutersen S, Troeppner O, Ivanovi?-Burmazovi? I, Lu H, Cui X, Zhang XP, Reijerse EJ, DeBeer S, van Schooneveld MM, Pfaff FF, Ray K, et al. Characterization of Porphyrin-Co(III)-'Nitrene Radical' Species Relevant in Catalytic Nitrene Transfer Reactions. Journal of the American Chemical Society. 137: 5468-79. PMID 25844713 DOI: 10.1021/Jacs.5B01197 |
0.327 |
|
| 2015 |
Yao SA, Martin-Diaconescu V, Infante I, Lancaster KM, Götz AW, DeBeer S, Berry JF. Electronic Structure of Ni₂E₂ Complexes (E = S, Se, Te) and a Global Analysis of M₂E₂ Compounds: A Case for Quantized E₂(n-) Oxidation Levels with n = 2, 3, or 4. Journal of the American Chemical Society. 137: 4993-5011. PMID 25797853 DOI: 10.1021/Ja511607J |
0.789 |
|
| 2015 |
Bjornsson R, Neese F, Schrock RR, Einsle O, DeBeer S. The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 20: 447-60. PMID 25549604 DOI: 10.1007/S00775-014-1230-6 |
0.504 |
|
| 2015 |
Martin-Diaconescu V, Gennari M, Gerey B, Tsui E, Kanady J, Tran R, Pécaut J, Maganas D, Krewald V, Gouré E, Duboc C, Yano J, Agapie T, Collomb MN, DeBeer S. Ca K-edge XAS as a probe of calcium centers in complex systems. Inorganic Chemistry. 54: 1283-92. PMID 25492398 DOI: 10.1021/Ic501991E |
0.742 |
|
| 2015 |
Kowalska J, DeBeer S. The role of X-ray spectroscopy in understanding the geometric and electronic structure of nitrogenase. Biochimica Et Biophysica Acta. 1853: 1406-1415. PMID 25486459 DOI: 10.1016/J.Bbamcr.2014.11.027 |
0.667 |
|
| 2015 |
Van Schooneveld MM, DeBeer S. A close look at dose: Toward L-edge XAS spectral uniformity, dose quantification and prediction of metal ion photoreduction Journal of Electron Spectroscopy and Related Phenomena. 198: 31-56. DOI: 10.1016/J.Elspec.2014.12.001 |
0.406 |
|
| 2014 |
Darmon JM, Yu RP, Semproni SP, Turner ZR, Stieber SC, DeBeer S, Chirik PJ. Electronic Structure Determination of Pyridine N-Heterocyclic Carbene Iron Dinitrogen Complexes and Neutral Ligand Derivatives. Organometallics. 33: 5423-5433. PMID 25328270 DOI: 10.1021/Om500727T |
0.472 |
|
| 2014 |
Neu HM, Quesne MG, Yang T, Prokop-Prigge KA, Lancaster KM, Donohoe J, DeBeer S, de Visser SP, Goldberg DP. Dramatic influence of an anionic donor on the oxygen-atom transfer reactivity of a Mn(V) -oxo complex. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 14584-8. PMID 25256417 DOI: 10.1002/Chem.201404349 |
0.678 |
|
| 2014 |
Pollock CJ, Lancaster KM, Finkelstein KD, DeBeer S. Study of iron dimers reveals angular dependence of valence-to-core X-ray emission spectra. Inorganic Chemistry. 53: 10378-85. PMID 25211540 DOI: 10.1021/Ic501462Y |
0.815 |
|
| 2014 |
Chandrasekaran P, Greene AF, Lillich K, Capone S, Mague JT, DeBeer S, Donahue JP. A structural and spectroscopic investigation of octahedral platinum bis(dithiolene)phosphine complexes: platinum dithiolene internal redox chemistry induced by phosphine association. Inorganic Chemistry. 53: 9192-205. PMID 25113575 DOI: 10.1021/Ic501273B |
0.375 |
|
| 2014 |
Jayarathne U, Chandrasekaran P, Greene AF, Mague JT, DeBeer S, Lancaster KM, Sproules S, Donahue JP. X-ray absorption spectroscopy systematics at the tungsten L-edge. Inorganic Chemistry. 53: 8230-41. PMID 25068843 DOI: 10.1021/Ic500256A |
0.697 |
|
| 2014 |
Blusch LK, Mitevski O, Martin-Diaconescu V, Pröpper K, DeBeer S, Dechert S, Meyer F. Selective synthesis and redox sequence of a heterobimetallic nickel/copper complex of the noninnocent Siamese-twin porphyrin. Inorganic Chemistry. 53: 7876-85. PMID 25014112 DOI: 10.1021/Ic500460N |
0.791 |
|
| 2014 |
Hall ER, Pollock CJ, Bendix J, Collins TJ, Glatzel P, DeBeer S. Valence-to-core-detected X-ray absorption spectroscopy: targeting ligand selectivity. Journal of the American Chemical Society. 136: 10076-84. PMID 24946007 DOI: 10.1021/Ja504206Y |
0.768 |
|
| 2014 |
Pollock CJ, Delgado-Jaime MU, Atanasov M, Neese F, DeBeer S. Kβ mainline X-ray emission spectroscopy as an experimental probe of metal-ligand covalency. Journal of the American Chemical Society. 136: 9453-63. PMID 24914450 DOI: 10.1021/Ja504182N |
0.817 |
|
| 2014 |
Maganas D, DeBeer S, Neese F. Restricted open-shell configuration interaction cluster calculations of the L-edge X-ray absorption study of TiO(2) and CaF(2) solids. Inorganic Chemistry. 53: 6374-85. PMID 24871209 DOI: 10.1021/Ic500197V |
0.592 |
|
| 2014 |
Pollock CJ, Tan LL, Zhang W, Lancaster KM, Lee SC, DeBeer S. Light-atom influences on the electronic structures of iron-sulfur clusters. Inorganic Chemistry. 53: 2591-7. PMID 24552488 DOI: 10.1021/Ic402944R |
0.794 |
|
| 2014 |
Maganas D, Roemelt M, Weyhermüller T, Blume R, Hävecker M, Knop-Gericke A, DeBeer S, Schlögl R, Neese F. L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz. Physical Chemistry Chemical Physics : Pccp. 16: 264-76. PMID 24247594 DOI: 10.1039/C3Cp52711E |
0.592 |
|
| 2014 |
Bjornsson R, Lima FA, Spatzal T, Weyhermüller T, Glatzel P, Bill E, Einsle O, Neese F, Debeer S. Identification of a spin-coupled Mo(iii) in the nitrogenase iron-molybdenum cofactor Chemical Science. 5: 3096-3103. DOI: 10.1039/C4Sc00337C |
0.62 |
|
| 2014 |
Russell SK, Hoyt JM, Bart SC, Milsmann C, Stieber SCE, Semproni SP, Debeer S, Chirik PJ. Synthesis, electronic structure and reactivity of bis(imino)pyridine iron carbene complexes: Evidence for a carbene radical Chemical Science. 5: 1168-1174. DOI: 10.1039/C3Sc52450G |
0.447 |
|
| 2014 |
Maganas D, Kristiansen P, Duda LC, Knop-Gericke A, Debeer S, Schlögl R, Neese F. Combined experimental and ab initio multireference configuration interaction study of the resonant inelastic X-ray scattering spectrum of CO2 Journal of Physical Chemistry C. 118: 20163-20175. DOI: 10.1021/Jp505628Y |
0.516 |
|
| 2013 |
Delgado-Jaime MU, DeBeer S, Bauer M. Valence-to-core X-ray emission spectroscopy of iron-carbonyl complexes: implications for the examination of catalytic intermediates. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 15888-97. PMID 24222392 DOI: 10.1002/Chem.201301913 |
0.811 |
|
| 2013 |
Lima FA, Bjornsson R, Weyhermüller T, Chandrasekaran P, Glatzel P, Neese F, DeBeer S. High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory. Physical Chemistry Chemical Physics : Pccp. 15: 20911-20. PMID 24197060 DOI: 10.1039/C3Cp53133C |
0.605 |
|
| 2013 |
Lassalle-Kaiser B, Boron TT, Krewald V, Kern J, Beckwith MA, Delgado-Jaime MU, Schroeder H, Alonso-Mori R, Nordlund D, Weng TC, Sokaras D, Neese F, Bergmann U, Yachandra VK, DeBeer S, et al. Experimental and computational X-ray emission spectroscopy as a direct probe of protonation states in oxo-bridged Mn(IV) dimers relevant to redox-active metalloproteins. Inorganic Chemistry. 52: 12915-22. PMID 24161081 DOI: 10.1021/Ic400821G |
0.825 |
|
| 2013 |
Krewald V, Lassalle-Kaiser B, Boron TT, Pollock CJ, Kern J, Beckwith MA, Yachandra VK, Pecoraro VL, Yano J, Neese F, DeBeer S. The protonation states of oxo-bridged Mn(IV) dimers resolved by experimental and computational Mn K pre-edge X-ray absorption spectroscopy. Inorganic Chemistry. 52: 12904-14. PMID 24161030 DOI: 10.1021/Ic4008203 |
0.839 |
|
| 2013 |
Lundberg M, Kroll T, DeBeer S, Bergmann U, Wilson SA, Glatzel P, Nordlund D, Hedman B, Hodgson KO, Solomon EI. Metal-ligand covalency of iron complexes from high-resolution resonant inelastic X-ray scattering. Journal of the American Chemical Society. 135: 17121-34. PMID 24131028 DOI: 10.1021/Ja408072Q |
0.698 |
|
| 2013 |
Yu RP, Darmon JM, Milsmann C, Margulieux GW, Stieber SC, DeBeer S, Chirik PJ. Catalytic hydrogenation activity and electronic structure determination of bis(arylimidazol-2-ylidene)pyridine cobalt alkyl and hydride complexes. Journal of the American Chemical Society. 135: 13168-84. PMID 23968297 DOI: 10.1021/Ja406608U |
0.359 |
|
| 2013 |
Blusch LK, Craigo KE, Martin-Diaconescu V, McQuarters AB, Bill E, Dechert S, DeBeer S, Lehnert N, Meyer F. Hidden non-innocence in an expanded porphyrin: electronic structure of the Siamese-twin porphyrin's dicopper complex in different oxidation states. Journal of the American Chemical Society. 135: 13892-9. PMID 23947544 DOI: 10.1021/Ja406176E |
0.81 |
|
| 2013 |
Pollock CJ, Grubel K, Holland PL, DeBeer S. Experimentally quantifying small-molecule bond activation using valence-to-core X-ray emission spectroscopy. Journal of the American Chemical Society. 135: 11803-8. PMID 23862983 DOI: 10.1021/Ja3116247 |
0.724 |
|
| 2013 |
Roemelt M, Maganas D, DeBeer S, Neese F. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy. The Journal of Chemical Physics. 138: 204101. PMID 23742448 DOI: 10.1063/1.4804607 |
0.606 |
|
| 2013 |
Yan Y, Keating C, Chandrasekaran P, Jayarathne U, Mague JT, DeBeer S, Lancaster KM, Sproules S, Rubtsov IV, Donahue JP. Ancillary ligand effects upon dithiolene redox noninnocence in tungsten bis(dithiolene) complexes. Inorganic Chemistry. 52: 6743-51. PMID 23675834 DOI: 10.1021/Ic4009174 |
0.637 |
|
| 2013 |
Chandrasekaran P, Chiang KP, Nordlund D, Bergmann U, Holland PL, DeBeer S. Sensitivity of X-ray core spectroscopy to changes in metal ligation: a systematic study of low-coordinate, high-spin ferrous complexes. Inorganic Chemistry. 52: 6286-98. PMID 23662855 DOI: 10.1021/Ic3021723 |
0.559 |
|
| 2013 |
Wang M, England J, Weyhermüller T, Kokatam SL, Pollock CJ, DeBeer S, Shen J, Yap GP, Theopold KH, Wieghardt K. New complexes of chromium(III) containing organic π-radical ligands: an experimental and density functional theory study. Inorganic Chemistry. 52: 4472-87. PMID 23531224 DOI: 10.1021/Ic302743S |
0.751 |
|
| 2013 |
Coggins MK, Martin-Diaconescu V, DeBeer S, Kovacs JA. Correlation between structural, spectroscopic, and reactivity properties within a series of structurally analogous metastable manganese(III)-alkylperoxo complexes. Journal of the American Chemical Society. 135: 4260-72. PMID 23432090 DOI: 10.1021/Ja308915X |
0.727 |
|
| 2013 |
Lancaster KM, Hu Y, Bergmann U, Ribbe MW, DeBeer S. X-ray spectroscopic observation of an interstitial carbide in NifEN-bound FeMoco precursor. Journal of the American Chemical Society. 135: 610-2. PMID 23276198 DOI: 10.1021/Ja309254G |
0.689 |
|
| 2013 |
DeBeer S, Neese F. X-Ray Spectroscopy Comprehensive Inorganic Chemistry Ii (Second Edition): From Elements to Applications. 9: 427-439. DOI: 10.1016/B978-0-08-097774-4.00918-9 |
0.481 |
|
| 2012 |
Darmon JM, Stieber SC, Sylvester KT, Fernández I, Lobkovsky E, Semproni SP, Bill E, Wieghardt K, DeBeer S, Chirik PJ. Oxidative addition of carbon-carbon bonds with a redox-active bis(imino)pyridine iron complex. Journal of the American Chemical Society. 134: 17125-37. PMID 23043331 DOI: 10.1021/Ja306526D |
0.479 |
|
| 2012 |
Kropp H, King AE, Khusniyarov MM, Heinemann FW, Lancaster KM, DeBeer S, Bill E, Meyer K. Manganese nitride complexes in oxidation states III, IV, and V: synthesis and electronic structure. Journal of the American Chemical Society. 134: 15538-44. PMID 22920682 DOI: 10.1021/Ja306647C |
0.668 |
|
| 2012 |
Frazier BA, Wolczanski PT, Keresztes I, DeBeer S, Lobkovsky EB, Pierpont AW, Cundari TR. Synthetic approaches to (smif)2Ti (smif = 1,3-di-(2-pyridyl)-2-azaallyl) reveal redox non-innocence and C-C bond-formation. Inorganic Chemistry. 51: 8177-86. PMID 22830452 DOI: 10.1021/Ic300590T |
0.402 |
|
| 2012 |
Yao SA, Lancaster KM, Götz AW, DeBeer S, Berry JF. X-ray absorption spectroscopic, crystallographic, theoretical (DFT) and chemical evidence for a chalcogen-chalcogen two-center/three-electron half bond in an unprecedented "subselenide" Se2(3-) ligand. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 9179-83. PMID 22730046 DOI: 10.1002/Chem.201201291 |
0.704 |
|
| 2012 |
Delgado-Jaime MU, DeBeer S. Expedited analysis of DFT outputs: introducing MOAnalyzer. Journal of Computational Chemistry. 33: 2180-5. PMID 22718497 DOI: 10.1002/Jcc.23028 |
0.763 |
|
| 2012 |
E Stieber SC, Milsmann C, Hoyt JM, Turner ZR, Finkelstein KD, Wieghardt K, Debeer S, Chirik PJ. Bis(imino)pyridine Iron Dinitrogen Compounds Revisited: Differences in Electronic Structure Between Four- and Five-Coordinate Derivatives. Organometallics. 31: 2275-2285. PMID 22675236 DOI: 10.1021/Om201212M |
0.375 |
|
| 2012 |
Lancaster KM, Zaballa ME, Sproules S, Sundararajan M, DeBeer S, Richards JH, Vila AJ, Neese F, Gray HB. Outer-sphere contributions to the electronic structure of type zero copper proteins. Journal of the American Chemical Society. 134: 8241-53. PMID 22563915 DOI: 10.1021/Ja302190R |
0.72 |
|
| 2012 |
Cho K, Leeladee P, McGown AJ, DeBeer S, Goldberg DP. A high-valent iron-oxo corrolazine activates C-H bonds via hydrogen-atom transfer. Journal of the American Chemical Society. 134: 7392-9. PMID 22489757 DOI: 10.1021/Ja3018658 |
0.399 |
|
| 2012 |
Scarborough CC, Lancaster KM, DeBeer S, Weyhermüller T, Sproules S, Wieghardt K. Experimental fingerprints for redox-active terpyridine in [Cr(tpy)2](PF6)n (n = 3-0), and the remarkable electronic structure of [Cr(tpy)2]1-. Inorganic Chemistry. 51: 3718-32. PMID 22424275 DOI: 10.1021/Ic2027219 |
0.693 |
|
| 2012 |
Stieber SC, Milsmann C, Hoyt JM, Turner ZR, Finkelstein KD, Wieghardt K, DeBeer S, Chirik PJ. Bis(imino)pyridine iron dinitrogen compounds revisited: differences in electronic structure between four- and five-coordinate derivatives. Inorganic Chemistry. 51: 3770-85. PMID 22394054 DOI: 10.1021/Ic202750N |
0.479 |
|
| 2012 |
Yan Y, Chandrasekaran P, Mague JT, DeBeer S, Sproules S, Donahue JP. Redox-controlled interconversion between trigonal prismatic and octahedral geometries in a monodithiolene tetracarbonyl complex of tungsten. Inorganic Chemistry. 51: 346-61. PMID 22145751 DOI: 10.1021/Ic201748V |
0.464 |
|
| 2012 |
Roemelt M, Beckwith MA, Duboc C, Collomb MN, Neese F, DeBeer S. Manganese K-edge X-ray absorption spectroscopy as a probe of the metal-ligand interactions in coordination compounds. Inorganic Chemistry. 51: 680-7. PMID 22145735 DOI: 10.1021/Ic202229B |
0.828 |
|
| 2011 |
Lancaster KM, Roemelt M, Ettenhuber P, Hu Y, Ribbe MW, Neese F, Bergmann U, DeBeer S. X-ray emission spectroscopy evidences a central carbon in the nitrogenase iron-molybdenum cofactor. Science (New York, N.Y.). 334: 974-7. PMID 22096198 DOI: 10.1126/Science.1206445 |
0.725 |
|
| 2011 |
Frazier BA, Bartholomew ER, Wolczanski PT, DeBeer S, Santiago-Berrios M, Abruña HD, Lobkovsky EB, Bart SC, Mossin S, Meyer K, Cundari TR. Synthesis and characterization of (smif)2M(n) (n = 0, M = V, Cr, Mn, Fe, Co, Ni, Ru; n = +1, M = Cr, Mn, Co, Rh, Ir; smif =1,3-di-(2-pyridyl)-2-azaallyl). Inorganic Chemistry. 50: 12414-36. PMID 22091985 DOI: 10.1021/Ic200376F |
0.39 |
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| 2011 |
Scarborough CC, Sproules S, Weyhermüller T, DeBeer S, Wieghardt K. Electronic and molecular structures of the members of the electron transfer series [Cr(tbpy)3]n (n = 3+, 2+, 1+, 0): an X-ray absorption spectroscopic and density functional theoretical study. Inorganic Chemistry. 50: 12446-62. PMID 22085200 DOI: 10.1021/Ic201123X |
0.469 |
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| 2011 |
Tomson NC, Crimmin MR, Petrenko T, Rosebrugh LE, Sproules S, Boyd WC, Bergman RG, DeBeer S, Toste FD, Wieghardt K. A step beyond the Feltham-Enemark notation: spectroscopic and correlated ab initio computational support for an antiferromagnetically coupled M(II)-(NO)- description of Tp*M(NO) (M = Co, Ni). Journal of the American Chemical Society. 133: 18785-801. PMID 22047035 DOI: 10.1021/Ja206042K |
0.464 |
|
| 2011 |
Bowman AC, Milsmann C, Bill E, Turner ZR, Lobkovsky E, DeBeer S, Wieghardt K, Chirik PJ. Synthesis and electronic structure determination of N-alkyl-substituted bis(imino)pyridine iron imides exhibiting spin crossover behavior. Journal of the American Chemical Society. 133: 17353-69. PMID 21985461 DOI: 10.1021/Ja205736M |
0.452 |
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| 2011 |
Chandrasekaran P, Stieber SC, Collins TJ, Que L, Neese F, DeBeer S. Prediction of high-valent iron K-edge absorption spectra by time-dependent density functional theory. Dalton Transactions (Cambridge, England : 2003). 40: 11070-9. PMID 21956429 DOI: 10.1039/C1Dt11331C |
0.598 |
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| 2011 |
Delgado-Jaime MU, Dible BR, Chiang KP, Brennessel WW, Bergmann U, Holland PL, DeBeer S. Identification of a single light atom within a multinuclear metal cluster using valence-to-core X-ray emission spectroscopy. Inorganic Chemistry. 50: 10709-17. PMID 21954894 DOI: 10.1021/Ic201173J |
0.801 |
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| 2011 |
Gennari M, Retegan M, DeBeer S, Pécaut J, Neese F, Collomb MN, Duboc C. Experimental and computational investigation of thiolate alkylation in Ni(II) and Zn(II) complexes: role of the metal on the sulfur nucleophilicity. Inorganic Chemistry. 50: 10047-55. PMID 21932763 DOI: 10.1021/Ic200899W |
0.585 |
|
| 2011 |
Debeer S. X-ray absorption spectroscopy. Methods in Molecular Biology (Clifton, N.J.). 766: 165-76. PMID 21833867 DOI: 10.1007/978-1-61779-194-9_11 |
0.477 |
|
| 2011 |
Beckwith MA, Roemelt M, Collomb MN, DuBoc C, Weng TC, Bergmann U, Glatzel P, Neese F, DeBeer S. Manganese Kβ X-ray emission spectroscopy as a probe of metal-ligand interactions. Inorganic Chemistry. 50: 8397-409. PMID 21805960 DOI: 10.1021/Ic200970T |
0.84 |
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| 2011 |
Lancaster KM, Finkelstein KD, DeBeer S. Kβ X-ray emission spectroscopy offers unique chemical bonding insights: revisiting the electronic structure of ferrocene. Inorganic Chemistry. 50: 6767-74. PMID 21692497 DOI: 10.1021/Ic200822B |
0.73 |
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| 2011 |
Gennari M, Pécaut J, DeBeer S, Neese F, Collomb MN, Duboc C. A fully delocalized mixed-valence bis-μ(thiolato) dicopper complex: a structural and functional model of the biological CuA center. Angewandte Chemie (International Ed. in English). 50: 5662-6. PMID 21557415 DOI: 10.1002/Anie.201100605 |
0.513 |
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| 2011 |
Pollock CJ, DeBeer S. Valence-to-core X-ray emission spectroscopy: a sensitive probe of the nature of a bound ligand. Journal of the American Chemical Society. 133: 5594-601. PMID 21417349 DOI: 10.1021/Ja200560Z |
0.76 |
|
| 2011 |
Strautmann JB, Freiherr von Richthofen CG, Heinze-Brückner G, DeBeer S, Bothe E, Bill E, Weyhermüller T, Stammler A, Bögge H, Glaser T. Molecular and electronic structures of dinuclear iron complexes incorporating strongly electron-donating ligands: implications for the generation of the one- and two-electron oxidized forms. Inorganic Chemistry. 50: 155-71. PMID 21114259 DOI: 10.1021/Ic101535Y |
0.605 |
|
| 2010 |
Hassanin HA, El-Shahat MF, DeBeer S, Smith CA, Brasch NE. Redetermination of the X-ray structure of nitroxylcobalamin: base-on nitroxylcobalamin exhibits a remarkably long Co-N(dimethylbenzimidazole) bond distance. Dalton Transactions (Cambridge, England : 2003). 39: 10626-30. PMID 20890534 DOI: 10.1039/C0Dt00628A |
0.381 |
|
| 2010 |
Lee N, Petrenko T, Bergmann U, Neese F, DeBeer S. Probing valence orbital composition with iron Kbeta X-ray emission spectroscopy. Journal of the American Chemical Society. 132: 9715-27. PMID 20578760 DOI: 10.1021/Ja101281E |
0.63 |
|
| 2010 |
Cowley RE, DeYonker NJ, Eckert NA, Cundari TR, DeBeer S, Bill E, Ottenwaelder X, Flaschenriem C, Holland PL. Three-coordinate terminal imidoiron(III) complexes: structure, spectroscopy, and mechanism of formation. Inorganic Chemistry. 49: 6172-87. PMID 20524625 DOI: 10.1021/Ic100846B |
0.447 |
|
| 2010 |
Sproules S, Weyhermüller T, Debeer S, Wieghardt K. Six-membered electron transfer series [V(dithiolene)(3)](z) (z = 1+, 0, 1-, 2-, 3-, 4-). An X-ray absorption spectroscopic and density functional theoretical study. Inorganic Chemistry. 49: 5241-61. PMID 20438108 DOI: 10.1021/Ic100344F |
0.477 |
|
| 2010 |
Lucas HR, Debeer S, Hong MS, Lee JC. Evidence for copper-dioxygen reactivity during alpha-synuclein fibril formation. Journal of the American Chemical Society. 132: 6636-7. PMID 20423081 DOI: 10.1021/Ja101756M |
0.324 |
|
| 2000 |
DeBeer S, Randall DW, Nersissian AM, Valentine JS, Hedman B, Hodgson KO, Solomon EI. X-ray Absorption Edge and EXAFS Studies of the Blue Copper Site in Stellacyanin: Effects of Axial Amide Coordination† The Journal of Physical Chemistry B. 104: 10814-10819. DOI: 10.1021/Jp001334D |
0.652 |
|
| 2000 |
DeBeer S, Wittung-Stafshede P, Leckner J, Karlsson G, Winkler JR, Gray HB, Malmström BG, Solomon EI, Hedman B, Hodgson KO. X-ray absorption spectroscopy of folded and unfolded copper(I) azurin Inorganica Chimica Acta. 297: 278-282. DOI: 10.1016/S0020-1693(99)00315-1 |
0.702 |
|
| 2000 |
DeBeer S, Randall DW, Nersissian AM, Valentine JS, Hedman B, Hodgson KO, Solomon EI. X-ray absorption edge and EXAFS studies of the blue copper site in stellacyanin: Effects of axial amide coordination Journal of Physical Chemistry B. 104: 10814-10819. |
0.317 |
|
| 1999 |
DeBeer S, Kiser CN, Mines GA, Richards JH, Gray HB, Solomon EI, Hedman B, Hodgson KO. X-ray Absorption Spectra of the Oxidized and Reduced Forms of C112D Azurin from Pseudomonas aeruginosa. Inorganic Chemistry. 38: 433-438. PMID 11673945 DOI: 10.1021/Ic9804622 |
0.693 |
|
| 1999 |
Pidcock E, DeBeer S, Obias HV, Hedman B, Hodgson KO, Karlin KD, Solomon EI. A study of solid [{Cu(MePY2)}2O2]2+ using resonance Raman and X- ray absorption spectroscopies: An intermediate Cu2O2 core structure or a solid solution? Journal of the American Chemical Society. 121: 1870-1878. DOI: 10.1021/Ja983444S |
0.641 |
|
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