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1

Copper Active Sites in Biology

Solomon, Edward I., Heppner, David E., Johnston, Esther M., Ginsbach, Jake W., Cirera, Jordi, Qayyum, Munzarin, Kieber-Emmons, Matthew T., Kjaergaard, Christian H., Hadt, Ryan G., Tian, Li

Journal:

Chemical Reviews

Year:

2014

Language:

english

File:

PDF, 71.41 MB

english, 2014

2

Interpretation of the UV−vis Spectra of the meso (Ferrocenyl)-Containing Porphyrins using a TDDFT Approach: Is Gouterman’s Classic Four-Orbital Model Still in Play?

Nemykin, Victor N., Hadt, Ryan G.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.37 MB

english, 2010

3

Resonant Inelastic X-ray Scattering on Ferrous and Ferric Bis-imidazole Porphyrin and Cytochrome c : Nature and Role of the Axial Methionine–Fe Bond

Kroll, Thomas, Hadt, Ryan G., Wilson, Samuel A., Lundberg, Marcus, Yan, James J., Weng, Tsu-Chien, Sokaras, Dimosthenis, Alonso-Mori, Roberto, Casa, Diego, Upton, Mary H., Hedman, Britt, Hodgson, Keit

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 5.19 MB

english, 2014

4

Retraction of âPushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated CoâOâCo Unitâ

Stauber, Julia M., Bloch, Eric D., Vogiatzis, Konstantinos D., Zheng, Shao-Liang, Hadt, Ryan G., Hayes, Dugan, Chen, Lin X., Gagliardi, Laura, Nocera, Daniel G., Cummins, Christopher C.

Journal:

Journal of the American Chemical Society

Year:

2020

Language:

english

File:

PDF, 280 KB

english, 2020

5

Metal atom dynamics in organometallics: Cyano ferrocenes

Rolfe H. Herber, Israel Nowik, Jeffrey O. Grosland, Ryan G. Hadt, Victor N. Nemykin

Journal:

Journal of Organometallic Chemistry

Year:

2008

Language:

english

File:

PDF, 195 KB

english, 2008

6

Recent advances in understanding blue copper proteins

Edward I. Solomon, Ryan G. Hadt

Journal:

Coordination Chemistry Reviews

Year:

2011

Language:

english

File:

PDF, 1.98 MB

english, 2011

7

Long-Range Electronic Communication in Free-Base meso-Poly(Ferrocenyl)-Containing Porphyrins

Nemykin, Victor N., Rohde, Gregory T., Barrett, Christopher D., Hadt, Ryan G., Sabin, Jared R., Reina, Giacomo, Galloni, Pierluca, Floris, Barbara

Journal:

Inorganic Chemistry

Year:

2010

File:

PDF, 2.84 MB

2010

8

Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies?

Nemykin, Victor N., Hadt, Ryan G., Belosludov, Rodion V., Mizuseki, Hiroshi, Kawazoe, Yoshiyuki

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 627 KB

english, 2007

9

Bilirubin oxidase from Bacillus pumilus: A promising enzyme for the elaboration of efficient cathodes in biofuel cells

Fabien Durand, Christian Hauge Kjaergaard, Emmanuel Suraniti, Sébastien Gounel, Ryan G. Hadt, Edward I. Solomon, Nicolas Mano

Journal:

Biosensors and Bioelectronics

Year:

2012

Language:

english

File:

PDF, 787 KB

english, 2012

10

Cu-ZSM-5: A biomimetic inorganic model for methane oxidation

Pieter Vanelderen, Ryan G. Hadt, Pieter J. Smeets, Edward I. Solomon, Robert A. Schoonheydt, Bert F. Sels

Journal:

Journal of Catalysis

Year:

2011

Language:

english

File:

PDF, 1.10 MB

english, 2011

11

Spectroscopic and DFT Studies of Second-Sphere Variants of the Type 1 Copper Site in Azurin: Covalent and Nonlocal Electrostatic Contributions to Reduction Potentials

Hadt, Ryan G., Sun, Ning, Marshall, Nicholas M., Hodgson, Keith O., Hedman, Britt, Lu, Yi, Solomon, Edward I.

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 2.23 MB

english, 2012

12

A variable temperature spectroscopic study on Paracoccus pantotrophus pseudoazurin: Protein constraints on the blue Cu site

Xiangjin Xie, Ryan G. Hadt, Sofia R. Pauleta, Pablo J. González, Sun Un, Isabel Moura, Edward I. Solomon

Journal:

Journal of Inorganic Biochemistry

Year:

2009

Language:

english

File:

PDF, 636 KB

english, 2009

13

Analysis of resonance Raman data on the blue copper site in pseudoazurin: Excited state π and σ charge transfer distortions and their relation to ground state reorganization energy

Ryan G. Hadt, Xiangjin Xie, Sofia R. Pauleta, Isabel Moura, Edward I. Solomon

Journal:

Journal of Inorganic Biochemistry

Year:

2012

Language:

english

File:

PDF, 907 KB

english, 2012

14

Metal-free and transition-metal tetraferrocenylporphyrins part 1: synthesis, characterization, electronic structure, and conformational flexibility of neutral compounds

Nemykin, Victor N., Galloni, Pierluca, Floris, Barbara, Barrett, Christopher D., Hadt, Ryan G., Subbotin, Roman I., Marrani, Andrea G., Zanoni, Robertino, Loim, Nikolay M.

Journal:

Dalton Transactions

Year:

2008

Language:

english

File:

PDF, 1.17 MB

english, 2008

15

Influence of Hartree−Fock Exchange on the Calculated Mössbauer Isomer Shifts and Quadrupole Splittings in Ferrocene Derivatives Using Density Functional Theory

Nemykin, Victor N., Hadt, Ryan G.

Journal:

Inorganic Chemistry

Year:

2006

Language:

english

File:

PDF, 294 KB

english, 2006

16

Oxygen Precursor to the Reactive Intermediate in Methanol Synthesis by Cu-ZSM-5

Smeets, Pieter J., Hadt, Ryan G., Woertink, Julia S., Vanelderen, Pieter, Schoonheydt, Robert A., Sels, Bert F., Solomon, Edward I.

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 366 KB

english, 2010

17

Exploring the Ground and Excited State Potential Energy Landscapes of the Mixed-Valence Biferrocenium Complex

Hadt, Ryan G., Nemykin, Victor N.

Journal:

Inorganic Chemistry

Year:

2009

Language:

english

File:

PDF, 1.09 MB

english, 2009

18

Tracking excited-state charge and spin dynamics in iron coordination complexes

Zhang, Wenkai, Alonso-Mori, Roberto, Bergmann, Uwe, Bressler, Christian, Chollet, Matthieu, Galler, Andreas, Gawelda, Wojciech, Hadt, Ryan G., Hartsock, Robert W., Kroll, Thomas, Kjær, Kasper S., Kubi

Journal:

Year:

2014

Language:

english

File:

PDF, 1.13 MB

english, 2014

19

Anisotropic Covalency Contributions to Superexchange Pathways in Type One Copper Active Sites

Hadt, Ryan G., Gorelsky, Serge I., Solomon, Edward I.

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 2.62 MB

english, 2014

20

[Cu 2 O] 2+ Active Site Formation in Cu–ZSM-5: Geometric and Electronic Structure Requirements for N 2 O Activation

Tsai, Ming-Li, Hadt, Ryan G., Vanelderen, Pieter, Sels, Bert F., Schoonheydt, Robert A., Solomon, Edward I.

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 1.86 MB

english, 2014

21

Preparation, Characterization, Molecular and Electronic Structures, TDDFT, and TDDFT/PCM Study of the Solvatochromism in Cyanovinylferrocenes

Nemykin, Victor N., Makarova, Elena A., Grosland, Jeffrey O., Hadt, Ryan G., Koposov, Alexey Y.

Journal:

Inorganic Chemistry

Year:

2007

Language:

english

File:

PDF, 425 KB

english, 2007

22

Electron-Transfer Processes in Metal-Free Tetraferrocenylporphyrin. Understanding Internal Interactions To Access Mixed-Valence States Potentially Useful for Quantum Cellular Automata

Nemykin, Victor N., Rohde, Gregory T., Barrett, Christopher D., Hadt, Ryan G., Bizzarri, Claudia, Galloni, Pierluca, Floris, Barbara, Nowik, Israel, Herber, Rolfe H., Marrani, Andrea G., Zanoni, Rober

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 1.06 MB

english, 2009

23

Mixed-valence states formation in conformationally flexible metal-free 5,10,15,20-tetraferrocenylporphyrin and 5,10-bisferrocenyl-15,20-bisphenylporphyrin

Nemykin, Victor N., Barrett, Christopher D., Hadt, Ryan G., Subbotin, Roman I., Maximov, Alexander Y., Polshin, Ernst V., Koposov, Alexey Y.

Journal:

Dalton Transactions

Year:

2007

Language:

english

File:

PDF, 859 KB

english, 2007

24

Spectroscopy and Redox Chemistry of Copper in Mordenite

Vanelderen, Pieter, Vancauwenbergh, Julie, Tsai, Ming-Li, Hadt, Ryan G., Solomon, Edward I., Schoonheydt, Robert A., Sels, Bert F.

Journal:

Year:

2014

Language:

english

File:

PDF, 561 KB

english, 2014

25

Cover Picture: Spectroscopy and Redox Chemistry of Copper in Mordenite (ChemPhysChem 1/2014)

Vanelderen, Pieter, Vancauwenbergh, Julie, Tsai, Ming-Li, Hadt, Ryan G., Solomon, Edward I., Schoonheydt, Robert A., Sels, Bert F.

Journal:

Year:

2014

Language:

english

File:

PDF, 636 KB

english, 2014

26

Comparative calculation of EPR spectral parameters in [MoVOX4]−, [MoVOX5]2−, and [MoVOX4(H2O)]− complexes

Hadt, Ryan G., Nemykin, Victor N., Olsen, Joseph G., Basu, Partha

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 902 KB

english, 2009

27

Axial interactions in the mixed-valent Cu A active site and role of the axial methionine in electron transfer

Tsai, Ming-Li, Hadt, Ryan G., Marshall, Nicholas M., Wilson, Tiffany D., Lu, Yi, Solomon, Edward I.

Journal:

Proceedings of the National Academy of Sciences

Year:

2013

Language:

english

File:

PDF, 988 KB

english, 2013

28

Spectroscopic Definition of the Copper Active Sites in Mordenite: Selective Methane Oxidation

Vanelderen, Pieter, Snyder, Benjamin E. R., Tsai, Ming-Li, Hadt, Ryan G., Vancauwenbergh, Julie, Coussens, Olivier, Schoonheydt, Robert A., Sels, Bert F., Solomon, Edward I.

Journal:

Journal of the American Chemical Society

Year:

2015

Language:

english

File:

PDF, 4.12 MB

english, 2015

29

Trap-Free Halogen Photoelimination from Mononuclear Ni(III) Complexes

Hwang, Seung Jun, Powers, David C., Maher, Andrew G., Anderson, Bryce L., Hadt, Ryan G., Zheng, Shao-Liang, Chen, Yu-Sheng, Nocera, Daniel G.

Journal:

Journal of the American Chemical Society

Year:

2015

Language:

english

File:

PDF, 886 KB

english, 2015

30

Pushing MOM to the Right: A Cryptand-Encapsulated Co–O–Co Unit

Stauber, Julia Megan, Bloch, Eric D., Vogiatzis, Konstantinos D, Zheng, Shao-Liang, Hadt, Ryan G., Hayes, Dugan, Chen, Lin X., Gagliardi, Laura, Nocera, Daniel G., Cummins, Christopher C.

Journal:

Journal of the American Chemical Society

Year:

2015

Language:

english

File:

PDF, 951 KB

english, 2015

31

Photocatalysts Based on Cobalt-chelating Conjugated Polymers for Hydrogen Evolution from Water

Li, Lianwei, Hadt, Ryan G., Yao, Shiyu, Lo, Wai-Yip, Cai, Zhengxu, Wu, Qinghe, Pandit, Bill, Chen, Lin X., Yu, Luping

Journal:

Chemistry of Materials

Year:

2016

Language:

english

File:

PDF, 388 KB

english, 2016

32

Activating Metal Sites for Biological Electron Transfer

Solomon, Edward I., Hadt, Ryan G., Snyder, Benjamin E. R.

Journal:

Israel Journal of Chemistry

Year:

2016

Language:

english

File:

PDF, 3.23 MB

english, 2016

33

X-ray Spectroscopic Characterization of Co(IV) and Metal–Metal Interactions in Co 4 O 4 : Electronic Structure Contributions to the Formation of High-Valent States Relevant to the Oxygen Evolution Reaction

Hadt, Ryan G., Hayes, Dugan, Brodsky, Casey N., Ullman, Andrew M., Casa, Diego M., Upton, Mary H., Nocera, Daniel G., Chen, Lin X.

Journal:

Journal of the American Chemical Society

Year:

2016

Language:

english

File:

PDF, 4.61 MB

english, 2016

34

Manipulating Charge Transfer Excited State Relaxation and Spin Crossover in Iron Coordination Complexes with Ligand Substitution

Kjær, Kasper Skov, Zhang, Wenkai, Mori, Roberto Alonso, Bergmann, Uwe, Chollet, Matthieu, Fredin, Lisa, Hadt, Ryan G., Hartsock, Robert, Harlang, Tobias, Kroll, Thomas, Kubicek, Katharina, Lemke, Henr

Journal:

Chemical Science

Year:

2016

Language:

english

File:

PDF, 2.45 MB

english, 2016

35

Electronic and nuclear contributions to time-resolved optical and X-ray absorption spectra of hematite and insights into photoelectrochemical performance

Hayes, Dugan, Hadt, Ryan G., Emery, Jonathan D., Cordones, Amy A., Martinson, Alex B. F., Shelby, Megan L., Fransted, Kelly A., Dahlberg, Peter D., Hong, Jiyun, Zhang, Xiaoyi, Kong, Qingyu, Schoenlein

Journal:

Energy & Environmental Science

Year:

2016

Language:

english

File:

PDF, 2.01 MB

english, 2016

36

Influence of iron doping on tetravalent nickel content in catalytic oxygen evolving films

Li, Nancy, Bediako, D. Kwabena, Hadt, Ryan G., Hayes, Dugan, Kempa, Thomas J., von Cube, Felix, Bell, David C., Chen, Lin X., Nocera, Daniel G.

Journal:

Proceedings of the National Academy of Sciences

Year:

2017

Language:

english

File:

PDF, 867 KB

english, 2017

37

In situ characterization of cofacial Co(IV) centers in Co 4 O 4 cubane: Modeling the high-valent active site in oxygen-evolving catalysts

Brodsky, Casey N., Hadt, Ryan G., Hayes, Dugan, Reinhart, Benjamin J., Li, Nancy, Chen, Lin X., Nocera, Daniel G.

Journal:

Proceedings of the National Academy of Sciences

Year:

2017

Language:

english

File:

PDF, 1.08 MB

english, 2017

38

Ligand manipulation of charge transfer excited state relaxation and spin crossover in [Fe(2,2′-bipyridine) 2 (CN) 2 ]

Kjær, Kasper S., Zhang, Wenkai, Alonso-Mori, Roberto, Bergmann, Uwe, Chollet, Matthieu, Hadt, Ryan G., Hartsock, Robert W., Harlang, Tobias, Kroll, Thomas, Kubiček, Katharina, Lemke, Henrik T., Liang,

Journal:

Structural Dynamics

Year:

2017

Language:

english

File:

PDF, 1.28 MB

english, 2017

39

Ultrafast dynamics of two copper bis-phenanthroline complexes measured by x-ray transient absorption spectroscopy

Kelley, Matthew Sae Jin, Shelby, Megan L, Mara, Michael W, Haldrup, Kristoffer, Hayes, Dugan K, Hadt, Ryan G, Zhang, Xiaoyi, Stickrath, Andrew B, Ruppert, Romain, Sauvage, Jean-Pierre, Zhu, Diling, Le

Journal:

Journal of Physics B Atomic Molecular and Optical Physics

Year:

2017

Language:

english

File:

PDF, 1.16 MB

english, 2017

40

Excited state electron and energy relays in supramolecular dinuclear complexes revealed by ultrafast optical and X-ray transient absorption spectroscopy

Hayes, Dugan, Kohler, Lars, Hadt, Ryan G., Zhang, Xiaoyi, Liu, Cunming, Mulfort, Karen L., Chen, Lin X.

Journal:

Chemical Science

Year:

2018

Language:

english

File:

PDF, 1.49 MB

english, 2018

41

The nature of the long-lived excited state in a NiII phthalocyanine complex investigated by X-ray transient absorption spectroscopy

Chen, Lin X., Hong, Jiyun, Kelley, Matthew, Shelby, Megan, Hayes, Dugan, Hadt, Ryan, Rimmerman, Dolev, Zhang, Xiaoyi

Journal:

Year:

2018

Language:

english

File:

PDF, 2.53 MB

english, 2018

42

Mechanism of selective benzene hydroxylation catalyzed by iron-containing zeolites

Snyder, Benjamin E. R., Bols, Max L., Rhoda, Hannah M., Vanelderen, Pieter, Böttger, Lars H., Braun, Augustin, Yan, James J., Hadt, Ryan G., Babicz, Jeffrey T., Hu, Michael Y., Zhao, Jiyong, Alp, E. E

Journal:

Proceedings of the National Academy of Sciences

Year:

2018

Language:

english

File:

PDF, 1.08 MB

english, 2018

43

Cu-Catalyzed Enantioselective Allylic Alkylation with a γ- Butyrolactone-Derived Silyl Ketene Acetal.

Jette, Carina, Tong, Zhengjia, Hadt, Ryan, Stoltz, Brian

Journal:

Angewandte Chemie International Edition

Year:

2019

Language:

english

File:

PDF, 1.24 MB

english, 2019

44

Cu‐Catalyzed Enantioselective Allylic Alkylation with a γ‐ Butyrolactone‐Derived Silyl Ketene Acetal.

Jette, Carina, Tong, Zhengjia, Hadt, Ryan, Stoltz, Brian

Journal:

Angewandte Chemie

Year:

2019

Language:

english

File:

PDF, 1.24 MB

english, 2019

45

The dynamic ligand field of a molecular qubit: decoherence through spinâphonon coupling

Mirzoyan, Ruben, Hadt, Ryan G.

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 3.65 MB

2020

46

Spinâphonon coupling and dynamic zero-field splitting contributions to spin conversion processes in iron(II) complexes

Higdon, Nicholas J., Barth, Alexandra T., Kozlowski, Patryk T., Hadt, Ryan G.

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 2.64 MB

2020

47

Multireference Ground and Excited State Electronic Structures of Free- versus Iron Porphyrin-Carbenes

Stroscio, Gautam D., Srnec, Martin, Hadt, Ryan G.

Journal:

Inorganic Chemistry

Year:

2020

File:

PDF, 3.22 MB

2020

48

Electronic Structures, Spectroscopy, and Electrochemistry of [M(diimine)(CN-BR 3 ) 4 ] 2â (M = Fe, Ru; R = Ph, C 6 F 5 ) Complexes

Ngo, Danh X., Del Ciello, Sarah A., Barth, Alexandra T., Hadt, Ryan G., Grubbs, Robert H., Gray, Harry B., McNicholas, Brendon J.

Journal:

Inorganic Chemistry

Year:

2020

File:

PDF, 2.80 MB

2020

49

Template-stabilized oxidic nickel oxygen evolution catalysts

Li, Nancy, Keane, Thomas P., Veroneau, Samuel S., Hadt, Ryan G., Hayes, Dugan, Chen, Lin X., Nocera, Daniel G.

Journal:

Proceedings of the National Academy of Sciences

Year:

2020

File:

PDF, 1022 KB

2020

50

Understanding Covalent versus SpinâOrbit Coupling Contributions to Temperature-Dependent Electron Spin Relaxation in Cupric and Vanadyl Phthalocyanines

Follmer, Alec H., Ribson, Ryan D., Oyala, Paul H., Chen, Grace Y., Hadt, Ryan G.

Journal:

Journal of Physical Chemistry A

Year:

2020

File:

PDF, 1.10 MB

2020