Items where Person is "Hadt-R-G"

2020

Cagan, David and Stroscio, Gautam and Cusumano, Alexander et al. (2020) Multireference Description of Nickel–Aryl Homolytic Bond Dissociation Processes in Photoredox Catalysis. . (Unpublished) https://resolver.caltech.edu/CaltechAUTHORS:20200925-135425759

Ribson, Ryan and Choi, Gyeongshin and Hadt, Ryan et al. (2020) Controlling Singlet Fission with Coordination Chemistry-Induced Assembly of Dipyridyl Pyrrole Bipentacenes. . (Unpublished) https://resolver.caltech.edu/CaltechAUTHORS:20200728-104820571

Ngo, Danh X. and Del Ciello, Sarah A. and Barth, Alexandra T. et al. (2020) Electronic Structures, Spectroscopy, and Electrochemistry of [M(diimine)(CN-BR₃)₄]²⁻ (M = Fe, Ru; R = Ph, C₆F₅) Complexes. Inorganic Chemistry, 59 (14). pp. 9594-9604. ISSN 0020-1669. https://resolver.caltech.edu/CaltechAUTHORS:20200626-103612516

Li, Nancy and Keane, Thomas P. and Veroneau, Samuel S. et al. (2020) Template-stabilized oxidic nickel oxygen evolution catalysts. Proceedings of the National Academy of Sciences of the United States of America, 117 (28). pp. 16187-16192. ISSN 0027-8424. PMCID PMC7368284. https://resolver.caltech.edu/CaltechAUTHORS:20200708-071419168

Stroscio, Gautam D. and Srnec, Martin and Hadt, Ryan G. (2020) Multireference Ground and Excited State Electronic Structures of Free- versus Iron Porphyrin-Carbenes. Inorganic Chemistry, 59 (13). pp. 8707-8715. ISSN 0020-1669. https://resolver.caltech.edu/CaltechAUTHORS:20200129-130658853

Higdon, Nicholas J. and Barth, Alexandra T. and Kozlowski, Patryk T. et al. (2020) Spin-Phonon Coupling and Dynamic Zero-Field Splitting Contributions to Spin Conversion Processes in Iron(II) Complexes. Journal of Chemical Physics, 152 (20). Art. No. 204306. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20200303-160403611

Mirzoyan, Ruben and Hadt, Ryan G. (2020) The Dynamic Ligand Field of a Molecular Qubit: Decoherence Through Spin–Phonon Coupling. Physical Chemistry Chemical Physics, 22 (20). pp. 11249-11265. ISSN 1463-9076. https://resolver.caltech.edu/CaltechAUTHORS:20191105-101953113

Hadt, Ryan G. (2020) Dynamic ligand fields in qubits. In: 259th ACS National Meeting & Exposition, 22-26 March 2020, Philadelphia, PA. https://resolver.caltech.edu/CaltechAUTHORS:20200219-080934341

Mirzoyan, Ruben and Hadt, Ryan G. (2020) Dynamic ligand fields of molecular qubits: Decoherence through spin-phonon coupling. In: 259th ACS National Meeting & Exposition, 22-26 March 2020, Philadelphia, PA. https://resolver.caltech.edu/CaltechAUTHORS:20200219-080627080

Ribson, Ryan and Agapie, Theodor and Hadt, Ryan G. (2020) Influencing singlet fission via coordination chemistry in 2,5-di(2-pyridyl)pyrrole-linked bipentacenes. In: 259th ACS National Meeting & Exposition, 22-26 March 2020, Philadelphia, PA. https://resolver.caltech.edu/CaltechAUTHORS:20200219-150326751

Hadt, Ryan G. (2020) Photophysical entatic states in transition metal complexes for solar energy conversion. In: 259th ACS National Meeting & Exposition, 22-26 March 2020, Philadelphia, PA. https://resolver.caltech.edu/CaltechAUTHORS:20200219-084759545

Stroscio, Gautam D. and Ribson, Ryan and Hadt, Ryan G. (2020) Quantifying entatic states in photophysical processes: Applications to copper photosensitizers. In: 259th ACS National Meeting & Exposition, 22-26 March 2020, Philadelphia, PA. https://resolver.caltech.edu/CaltechAUTHORS:20200219-082952709

Jette, Carina I. and Tong, Z. Jaron and Hadt, Ryan G. et al. (2020) Copper-Catalyzed Enantioselective Allylic Alkylation with a γ-Butyrolactone-Derived Silyl Ketene Acetal. Angewandte Chemie International Edition, 59 (5). pp. 2033-2038. ISSN 1433-7851. PMCID PMC7051182 . https://resolver.caltech.edu/CaltechAUTHORS:20191120-075819004

2019

Stroscio, Gautam D. and Ribson, Ryan D. and Hadt, Ryan G. (2019) Quantifying Entatic States in Photophysical Processes: Applications to Copper Photosensitizers. Inorganic Chemistry, 58 (24). pp. 16800-16817. ISSN 0020-1669. https://resolver.caltech.edu/CaltechAUTHORS:20191126-105444590

2018

Snyder, Benjamin E. R. and Bols, Max L. and Rhoda, Hannah M. et al. (2018) Mechanism of selective benzene hydroxylation catalyzed by iron-containing zeolites. Proceedings of the National Academy of Sciences of the United States of America, 115 (48). pp. 12124-12129. ISSN 0027-8424. PMCID PMC6275498. https://resolver.caltech.edu/CaltechAUTHORS:20181115-101001408

Hong, Jiyun and Kelley, Matthew S. and Shelby, Megan L. et al. (2018) The Nature of the Long-Lived Excited State in a Ni^(II) Phthalocyanine Complex Investigated by X-Ray Transient Absorption Spectroscopy. ChemSusChem, 11 (14). pp. 2421-2428. ISSN 1864-5631. https://resolver.caltech.edu/CaltechAUTHORS:20200410-115330197

Hayes, Dugan and Kohler, Lars and Hadt, Ryan G. et al. (2018) Excited state electron and energy relays in supramolecular dinuclear complexes revealed by ultrafast optical and X-ray transient absorption spectroscopy. Chemical Science, 9 (4). pp. 860-875. ISSN 2041-6520. PMCID PMC5873173. https://resolver.caltech.edu/CaltechAUTHORS:20180612-093858300

2017

Hadt, Ryan G. (2017) High-valent states in cobalt and nickel oxygen-evolving catalysts and their role in O—O bond formation. Acta Crystallographica. Section A, Foundations of Crystallography, 73 (a1). Art. No. a152. ISSN 0108-7673. https://resolver.caltech.edu/CaltechAUTHORS:20180619-090044704

Kohler, Lars and Hadt, Ryan G. and Hayes, Dugan et al. (2017) Synthesis, structure, and excited state kinetics of heteroleptic Cu(I) complexes with a new sterically demanding phenanthroline ligand. Dalton Transactions, 46 (38). pp. 13088-13100. ISSN 1477-9226. https://resolver.caltech.edu/CaltechAUTHORS:20180612-141349167

Kelley, Matthew S. and Shelby, Megan L. and Mara, Michael W. et al. (2017) Ultrafast dynamics of two copper bis-phenanthroline complexes measured by x-ray transient absorption spectroscopy. Journal of Physics B: Atomic, Molecular and Optical Physics, 50 (15). Art. No. 154006. ISSN 0953-4075. https://resolver.caltech.edu/CaltechAUTHORS:20180612-074847743

Kjær, Kasper S. and Zhang, Wenkai and Alonso-Mori, Roberto et al. (2017) Ligand manipulation of charge transfer excited state relaxation and spin crossover in [Fe(2,2'-bipyridine)_2(CN)_2]. Structural Dynamics, 4 (4). Art. No. 044030. ISSN 2329-7778. PMCID PMC5461172. https://resolver.caltech.edu/CaltechAUTHORS:20180612-100432522

Mara, Michael W. and Hadt, Ryan G. and Reinhard, Marco Eli et al. (2017) Metalloprotein entatic control of ligand-metal bonds quantified by ultrafast x-ray spectroscopy. Science, 356 (6344). pp. 1276-1280. ISSN 0036-8075. PMCID PMC5706643. https://resolver.caltech.edu/CaltechAUTHORS:20180612-094721524

Brodsky, Casey N. and Hadt, Ryan G. and Hayes, Dugan et al. (2017) In situ characterization of cofacial Co(IV) centers in Co_4O_4 cubane: Modeling the high-valent active site in oxygen-evolving catalysts. Proceedings of the National Academy of Sciences of the United States of America, 114 (15). pp. 3855-3860. ISSN 0027-8424. PMCID PMC5393202. https://resolver.caltech.edu/CaltechAUTHORS:20180612-101929196

Li, Nancy and Bediako, D. Kwabena and Hadt, Ryan G. et al. (2017) Influence of iron doping on tetravalent nickel content in catalytic oxygen evolving films. Proceedings of the National Academy of Sciences of the United States of America, 114 (7). pp. 1486-1491. ISSN 0027-8424. PMCID PMC5321006. https://resolver.caltech.edu/CaltechAUTHORS:20180612-082036774

Zhang, Wenkai and Kjær, Kasper S. and Alonso-Mori, Roberto et al. (2017) Manipulating charge transfer excited state relaxation and spin crossover in iron coordination complexes with ligand substitution. Chemical Science, 8 (1). pp. 515-523. ISSN 2041-6520. PMCID PMC5341207. https://resolver.caltech.edu/CaltechAUTHORS:20180612-103705875

2016

Hayes, Dugan and Hadt, Ryan G. and Emery, Jonathan D. et al. (2016) Electronic and nuclear contributions to time-resolved optical and X-ray absorption spectra of hematite and insights into photoelectrochemical performance. Energy and Environmental Science, 2016 (12). pp. 3754-3769. ISSN 1754-5692. https://resolver.caltech.edu/CaltechAUTHORS:20180612-143751095

Solomon, Edward I. and Hadt, Ryan G. and Snyder, Benjamin E. R. (2016) Activating Metal Sites for Biological Electron Transfer. Israel Journal of Chemistry, 56 (9-10). pp. 649-659. ISSN 0021-2148. PMCID PMC5517049. https://resolver.caltech.edu/CaltechAUTHORS:20180612-105511400

Hadt, Ryan G. and Hayes, Dugan and Brodsky, Casey N. et al. (2016) X-ray Spectroscopic Characterization of Co(IV) and Metal-Metal Interactions in Co_4O_4: Electronic Structure Contributions to the Formation of High-Valent States Relevant to the Oxygen Evolution Reaction. Journal of the American Chemical Society, 138 (34). pp. 11017-11030. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20180612-142321731

Li, Lianwei and Hadt, Ryan G. and Yao, Shiyu et al. (2016) Photocatalysts Based on Cobalt-Chelating Conjugated Polymers for Hydrogen Evolution from Water. Chemistry of Materials, 28 (15). pp. 5394-5399. ISSN 0897-4756. https://resolver.caltech.edu/CaltechAUTHORS:20180612-081256898

2015

Hwang, Seung Jun and Anderson, Bryce L. and Powers, David C. et al. (2015) Halogen Photoelimination from Monomeric Nickel(III) Complexes Enabled by the Secondary Coordination Sphere. Organometallics, 34 (19). pp. 4766-4774. ISSN 0276-7333. https://resolver.caltech.edu/CaltechAUTHORS:20180612-080212389

Hwang, Seung Jun and Powers, David C. and Maher, Andrew G. et al. (2015) Trap-Free Halogen Photoelimination from Mononuclear Ni(III) Complexes. Journal of the American Chemical Society, 137 (20). pp. 6472-6475. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20180612-143806306

Vanelderen, Pieter and Snyder, Benjamin E. R. and Tsai, Ming-Li et al. (2015) Spectroscopic definition of the copper active sites in mordenite: selective methane oxidation. Journal of the American Chemical Society, 137 (19). pp. 6383-6392. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20180612-144351445

2014

Kroll, Thomas and Hadt, Ryan G. and Wilson, Samuel A. et al. (2014) Resonant inelastic X-ray scattering on ferrous and ferric bis-imidazole porphyrin and cytochrome c: nature and role of the axial methionine-Fe bond. Journal of the American Chemical Society, 136 (52). pp. 18087-18099. ISSN 0002-7863. PMCID PMC4291809. https://resolver.caltech.edu/CaltechAUTHORS:20180612-110306586

Hadt, Ryan G. and Gorelsky, Serge I. and Solomon, Edward I. (2014) Anisotropic covalency contributions to superexchange pathways in type one copper active sites. Journal of the American Chemical Society, 136 (42). pp. 15034-15045. ISSN 0002-7863. PMCID PMC4210080. https://resolver.caltech.edu/CaltechAUTHORS:20180612-111103819

Vanelderen, Pieter and Hadt, Ryan G. and Kirschhock, Christine et al. (2014) Reactive intermediates in Cu MOR zeolites for alkane oxidation. In: 248th American Chemical Society National Meeting & Exposition, August 10-14, 2014, San Francisco, CA. https://resolver.caltech.edu/CaltechAUTHORS:20180612-073202981

Nguyen, Andy I. and Hadt, Ryan G. and Solomon, Edward I. et al. (2014) Efficient C-H Bond Activations O_2 Cleavage by a Dianionic Cobalt(II) Complex. Chemical Science, 5 (7). pp. 2874-2878. ISSN 2041-6520. PMCID PMC4111274. https://resolver.caltech.edu/CaltechAUTHORS:20180612-111659936

Zhang, Wenkai and Alonso-Mori, Roberto and Bergmann, Uwe et al. (2014) Tracking excited-state charge and spin dynamics in iron coordination complexes. Nature, 509 (7500). pp. 345-348. ISSN 0028-0836. PMCID PMC5668134. https://resolver.caltech.edu/CaltechAUTHORS:20180612-112437637

Solomon, Edward I. and Heppner, David E. and Johnston, Esther M. et al. (2014) Copper active sites in biology. Chemical Reviews, 114 (7). pp. 3659-3853. ISSN 0009-2665. PMCID PMC4040215. https://resolver.caltech.edu/CaltechAUTHORS:20180612-113703018

Tsai, Ming-Li and Hadt, Ryan G. and Vanelderen, Pieter et al. (2014) [Cu_2O]^(2+) active site formation in Cu-ZSM-5: geometric and electronic structure requirements for N_2O activation. Journal of the American Chemical Society, 136 (9). pp. 3522-3529. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20180612-145030835

Sieracki, Nathan A. and Tian, Shiliang and Hadt, Ryan G. et al. (2014) Copper-sulfenate complex from oxidation of a cavity mutant of Pseudomonas aeruginosa azurin. Proceedings of the National Academy of Sciences of the United States of America, 111 (3). pp. 924-929. ISSN 0027-8424. PMCID PMC3903256. https://resolver.caltech.edu/CaltechAUTHORS:20180612-114523845

Vanelderen, Pieter and Vancauwenbergh, Julie and Tsai, Ming-Li et al. (2014) Spectroscopy and redox chemistry of copper in mordenite. ChemPhysChem, 15 (1). pp. 91-99. ISSN 1439-4235. https://resolver.caltech.edu/CaltechAUTHORS:20180612-145906146

2013

Tsai, Ming-Li and Hadt, Ryan G. and Marshall, Nicholas M. et al. (2013) Axial interactions in the mixed-valent Cu_A active site and role of the axial methionine in electron transfer. Proceedings of the National Academy of Sciences of the United States of America, 110 (36). pp. 14658-14663. ISSN 0027-8424. PMCID PMC3767567. https://resolver.caltech.edu/CaltechAUTHORS:20180612-125104163

2012

Hadt, Ryan G. and Sun, Ning and Marshall, Nicholas M. et al. (2012) Spectroscopic and DFT studies of second-sphere variants of the type 1 copper site in azurin: covalent and nonlocal electrostatic contributions to reduction potentials. Journal of the American Chemical Society, 134 (40). pp. 16701-16716. ISSN 0002-7863. PMCID PMC3506006. https://resolver.caltech.edu/CaltechAUTHORS:20180612-125943278

Hadt, Ryan G. and Xie, Xiangjin and Pauleta, Sofia R. et al. (2012) 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. Journal of Inorganic Biochemistry, 115 . pp. 155-162. ISSN 0162-0134. https://resolver.caltech.edu/CaltechAUTHORS:20180612-150514757

Durand, Fabien and Kjaergaard, Christian Hauge and Suraniti, Emmanuel et al. (2012) Bilirubin oxidase from Bacillus pumilus: a promising enzyme for the elaboration of efficient cathodes in biofuel cells. Biosensors & Bioelectronics, 35 (1). pp. 140-146. ISSN 1873-4235. PMCID PMC3724473. https://resolver.caltech.edu/CaltechAUTHORS:20180612-134152515

2011

Vanelderen, Pieter and Hadt, Ryan G. and Smeets, Pieter J. et al. (2011) Cu-ZSM-5: A biomimetic inorganic model for methane oxidation. Journal of Catalysis, 284 (2). pp. 157-164. ISSN 0021-9517. PMCID PMC3593946. https://resolver.caltech.edu/CaltechAUTHORS:20180612-134854687

2010

Nemykin, Victor N. and Hadt, Ryan G. (2010) 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? Journal of Physical Chemistry A, 114 (45). pp. 12062-12066. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20180612-154059709

Smeets, Pieter J. and Hadt, Ryan G. and Woertink, Julia S. et al. (2010) Oxygen precursor to the reactive intermediate in methanol synthesis by Cu-ZSM-5. Journal of the American Chemical Society, 132 (42). pp. 14736-14738. ISSN 0002-7863. PMCID PMC2974621. https://resolver.caltech.edu/CaltechAUTHORS:20180612-135652810

Nemykin, Victor N. and Rohde, Gregory T. and Barrett, Christopher D. et al. (2010) Long-range electronic communication in free-base meso-poly(ferrocenyl)-containing porphyrins. Inorganic Chemistry, 49 (16). pp. 7497-7509. ISSN 0020-1669. https://resolver.caltech.edu/CaltechAUTHORS:20180612-154650771

2009

Hadt, Ryan G. and Nemykin, Victor N. and Olsen, Joseph G. et al. (2009) Comparative calculation of EPR spectral parameters in [Mo^VOX_4]^-, [Mo^VOX_5]^(2-), and [Mo^VOX_4(H_2O)]^- complexes. Physical Chemistry Chemical Physics, 11 (44). pp. 10377-10384. ISSN 1463-9076. PMCID PMC2879133. https://resolver.caltech.edu/CaltechAUTHORS:20180612-140553392

Nemykin, Victor N. and Rohde, Gregory T. and Barrett, Christopher D. et al. (2009) Electron-transfer processes in metal-free tetraferrocenylporphyrin. Understanding internal interactions to access mixed-valence States potentially useful for quantum cellular automata. Journal of the American Chemical Society, 131 (41). pp. 14969-14978. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20180612-155637465

Xie, Xiangjin and Hadt, Ryan G. and Pauleta, Sofia R. et al. (2009) A variable temperature spectroscopic study on Paracoccus pantotrophus pseudoazurin: protein constraints on the blue Cu site. Journal of Inorganic Biochemistry, 103 (10). pp. 1307-1313. ISSN 0162-0134. https://resolver.caltech.edu/CaltechAUTHORS:20180612-155638279

Hadt, Ryan G. and Nemykin, Victor N. (2009) Exploring the ground and excited state potential energy landscapes of the mixed-valence biferrocenium complex. Inorganic Chemistry, 48 (9). pp. 3982-3992. ISSN 0020-1669. https://resolver.caltech.edu/CaltechAUTHORS:20180612-155639069

2008

Nemykin, Victor N. and Galloni, Pierluca and Floris, Barbara et al. (2008) Metal-free and transition-metal tetraferrocenylporphyrins part 1: synthesis, characterization, electronic structure, and conformational flexibility of neutral compounds. Dalton Transactions, 2008 (32). pp. 4233-4246. ISSN 1477-9226. https://resolver.caltech.edu/CaltechAUTHORS:20180612-161521832

2007

Nemykin, Victor N. and Hadt, Ryan G. and Belosludov, Rodion V. et al. (2007) 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? Journal of Physical Chemistry A, 111 (50). pp. 12901-12913. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20180612-161522631

Nemykin, Victor N. and Makarova, Elena A. and Grosland, Jeffrey O. et al. (2007) Preparation, characterization, molecular and electronic structures, TDDFT, and TDDFT/PCM study of the solvatochromism in cyanovinylferrocenes. Inorganic Chemistry, 46 (23). pp. 9591-9601. ISSN 0020-1669. https://resolver.caltech.edu/CaltechAUTHORS:20180612-161523450

Nemykin, Victor N. and Barrett, Christopher D. and Hadt, Ryan G. et al. (2007) Mixed-valence states formation in conformationally flexible metal-free 5,10,15,20-tetraferrocenylporphyrin and 5,10-bisferrocenyl-15,20-bisphenylporphyrin. Dalton Transactions, 2007 (31). pp. 3378-3389. ISSN 1477-9226. https://resolver.caltech.edu/CaltechAUTHORS:20180612-161525030

2006

Nemykin, Victor N. and Hadt, Ryan G. (2006) Influence of Hartree-Fock exchange on the calculated Mössbauer isomer shifts and quadrupole splittings in ferrocene derivatives using density functional theory. Inorganic Chemistry, 45 (20). pp. 8297-8307. ISSN 0020-1669. https://resolver.caltech.edu/CaltechAUTHORS:20180612-161524242