cclib: A library for package-independent computational chemistry algorithms
O'boyle, Noel M., Tenderholt, Adam L., Langner, Karol M.
Published in Journal of computational chemistry (15.04.2008)
Published in Journal of computational chemistry (15.04.2008)
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Journal Article
Multiple-Site Concerted Proton–Electron Transfer Reactions of Hydrogen-Bonded Phenols Are Nonadiabatic and Well Described by Semiclassical Marcus Theory
Schrauben, Joel N, Cattaneo, Mauricio, Day, Thomas C, Tenderholt, Adam L, Mayer, James M
Published in Journal of the American Chemical Society (10.10.2012)
Published in Journal of the American Chemical Society (10.10.2012)
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Journal Article
Structural, Electronic, and Thermochemical Preference for Multi‐PCET Reactivity of Ruthenium(II)‐Amine and Ruthenium(IV)‐Amido Complexes
Cattaneo, Mauricio, Parada, Giovanny A., Tenderholt, Adam L., Kaminsky, Werner, Mayer, James M.
Published in European journal of inorganic chemistry (21.10.2021)
Published in European journal of inorganic chemistry (21.10.2021)
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Journal Article
Structural, Electronic and Thermochemical preference for multi-PCET reactivity of Ruthenium(II)-Amine and Ruthenium(IV)-Amido Complexes
Cattaneo, Mauricio, Parada, Giovanny A, Tenderholt, Adam L, Kaminsky, Werner, Mayer, James M
Published in European journal of inorganic chemistry (21.10.2021)
Published in European journal of inorganic chemistry (21.10.2021)
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Sulfur K-edge X-ray absorption spectroscopy and density functional theory calculations on monooxo Mo(IV) and bisoxo Mo(VI) bis-dithiolenes: insights into the mechanism of oxo transfer in sulfite oxidase and its relation to the mechanism of DMSO reductase
Ha, Yang, Tenderholt, Adam L, Holm, Richard H, Hedman, Britt, Hodgson, Keith O, Solomon, Edward I
Published in Journal of the American Chemical Society (25.06.2014)
Published in Journal of the American Chemical Society (25.06.2014)
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Sulfur K‑Edge X‑ray Absorption Spectroscopy and Density Functional Theory Calculations on Monooxo MoIV and Bisoxo MoVI Bis-dithiolenes: Insights into the Mechanism of Oxo Transfer in Sulfite Oxidase and Its Relation to the Mechanism of DMSO Reductase
Ha, Yang, Tenderholt, Adam L, Holm, Richard H, Hedman, Britt, Hodgson, Keith O, Solomon, Edward I
Published in Journal of the American Chemical Society (25.06.2014)
Published in Journal of the American Chemical Society (25.06.2014)
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Combined NRVS and DFT Study of FeIV==O Model Complexes: A Diagnostic Method for the Elucidation of Non-Heme Iron Enzyme Intermediates
Bell, Caleb B. III, Wong, Shaun D, Xiao, Yuming, Klinker, Eric J, Tenderholt, Adam L, Smith, Matt C, Rohde, Jan-Uwe, Que, Lawrence Jr, Cramer, Stephen P, Solomon, Edward I
Published in Angewandte Chemie (International ed.) (01.01.2008)
Published in Angewandte Chemie (International ed.) (01.01.2008)
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Electronic Control of the “Bailar Twist” in Formally d0-d2 Molybdenum Tris(dithiolene) Complexes: A Sulfur K-edge X-ray Absorption Spectroscopy and Density Functional Theory Study
Tenderholt, Adam L, Szilagyi, Robert K, Holm, Richard H, Hodgson, Keith O, Hedman, Britt, Solomon, Edward I
Published in Inorganic chemistry (21.07.2008)
Published in Inorganic chemistry (21.07.2008)
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Substrate and Metal Control of Barrier Heights for Oxo Transfer to Mo and W Bis-dithiolene Sites
Tenderholt, Adam L, Hodgson, Keith O, Hedman, Britt, Holm, Richard H, Solomon, Edward I
Published in Inorganic chemistry (19.03.2012)
Published in Inorganic chemistry (19.03.2012)
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Journal Article
Sulfur K-Edge X-ray Absorption Spectroscopy and Density Functional Calculations on Mo(IV) and Mo(VI)O Bis-dithiolenes: Insights into the Mechanism of Oxo Transfer in DMSO Reductase and Related Functional Analogues
Tenderholt, Adam L, Wang, Jun-Jieh, Szilagyi, Robert K, Holm, Richard H, Hodgson, Keith O, Hedman, Britt, Solomon, Edward I
Published in Journal of the American Chemical Society (23.06.2010)
Published in Journal of the American Chemical Society (23.06.2010)
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Journal Article
A Combined NRVS and DFT Study of Fe IV O Model Complexes: A Diagnostic Method for the Elucidation of Non‐Heme Iron Enzyme Intermediates
Bell, Caleb B., Wong, Shaun D., Xiao, Yuming, Klinker, Eric J., Tenderholt, Adam L., Smith, Matt C., Rohde, Jan‐Uwe, Que, Lawrence, Cramer, Stephen P., Solomon, Edward I.
Published in Angewandte Chemie International Edition (10.11.2008)
Published in Angewandte Chemie International Edition (10.11.2008)
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A combined NRVS and DFT study of Fe(IV)=O model complexes: a diagnostic method for the elucidation of non-heme iron enzyme intermediates
Bell, 3rd, Caleb B, Wong, Shaun D, Xiao, Yuming, Klinker, Eric J, Tenderholt, Adam L, Smith, Matt C, Rohde, Jan-Uwe, Que, Jr, Lawrence, Cramer, Stephen P, Solomon, Edward I
Published in Angewandte Chemie (International ed.) (2008)
Published in Angewandte Chemie (International ed.) (2008)
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Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on
O'Boyle, Noel M, Guha, Rajarshi, Willighagen, Egon L, Adams, Samuel E, Alvarsson, Jonathan, Bradley, Jean-Claude, Filippov, Igor V, Hanson, Robert M, Hanwell, Marcus D, Hutchison, Geoffrey R, James, Craig A, Jeliazkova, Nina, Lang, Andrew SID, Langner, Karol M, Lonie, David C, Lowe, Daniel M, Pansanel, Jérôme, Pavlov, Dmitry, Spjuth, Ola, Steinbeck, Christoph, Tenderholt, Adam L, Theisen, Kevin J, Murray-Rust, Peter
Published in Journal of cheminformatics (14.10.2011)
Published in Journal of cheminformatics (14.10.2011)
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Sulfur K-edge XAS of WVO vs. MoVO bis(dithiolene) complexes: contributions of relativistic effects to electronic structure and reactivity of tungsten enzymes
Tenderholt, Adam L, Szilagyi, Robert K, Holm, Richard H, Hodgson, Keith O, Hedman, Britt, Solomon, Edward I
Published in Journal of inorganic biochemistry (01.11.2007)
Published in Journal of inorganic biochemistry (01.11.2007)
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Journal Article
Front Cover: Structural, Electronic, and Thermochemical Preference for Multi‐PCET Reactivity of Ruthenium(II)‐Amine and Ruthenium(IV)‐Amido Complexes (Eur. J. Inorg. Chem. 39/2021)
Cattaneo, Mauricio, Parada, Giovanny A., Tenderholt, Adam L., Kaminsky, Werner, Mayer, James M.
Published in European journal of inorganic chemistry (21.10.2021)
Published in European journal of inorganic chemistry (21.10.2021)
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Journal Article
Sulfur K-Edge X-ray Absorption Spectroscopy and Density Functional Theory Calculations on Monooxo Mo IV and Bisoxo Mo VI Bis-dithiolenes: Insights into the Mechanism of Oxo Transfer in Sulfite Oxidase and Its Relation to the Mechanism of DMSO Reductase
Ha, Yang, Tenderholt, Adam L., Holm, Richard H., Hedman, Britt, Hodgson, Keith O., Solomon, Edward I.
Published in Journal of the American Chemical Society (25.06.2014)
Published in Journal of the American Chemical Society (25.06.2014)
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Journal Article
Multiple-Site Concerted Proton-Electron Transfer Reactions of Hydrogen-Bonded Phenols are Non-adiabatic and Well Described by Semi-Classical Marcus Theory
Schrauben, Joel N., Cattaneo, Mauricio, Day, Thomas C., Tenderholt, Adam L., Mayer, James M.
Published in Journal of the American Chemical Society (27.09.2012)
Published in Journal of the American Chemical Society (27.09.2012)
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Journal Article
Sulfur K-edge XAS of W V O vs. Mo V O bis(dithiolene) complexes: Contributions of relativistic effects to electronic structure and reactivity of tungsten enzymes
Tenderholt, Adam L., Szilagyi, Robert K., Holm, Richard H., Hodgson, Keith O., Hedman, Britt, Solomon, Edward I.
Published in Journal of inorganic biochemistry (01.11.2007)
Published in Journal of inorganic biochemistry (01.11.2007)
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Journal Article