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Structures of Nickel(II)-Bis(indanyloxazoline)-dihalide Catalysts:
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Ligand Field Contributions to Molecular Qubit Spin Relaxation via T₁
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Impact of Ligand Field Symmetry on Molecular Qubit Coherence;
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elimination chemistry in low-valent binuclear nickel complexes;
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of high-valent iron species in alloyed oxidic cobaltates for catalysing
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Description of Nickel-Aryl Homolytic Bond Dissociation Processes in
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Singlet Fission with Coordination Chemistry-Induced Assembly of
Dipyridyl Pyrrole Bipentacenes; ACS Central Science; Vol. 6; No. 11;
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Covalent versus Spin–Orbit Coupling Contributions to
Temperature-Dependent Electron Spin Relaxation in Cupric and Vanadyl
Phthalocyanines; Journal of Physical Chemistry A; Vol. 124; No. 44;
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Structures, Spectroscopy, and Electrochemistry of
[M(diimine)(CN-BR₃)₄]²⁻ (M = Fe, Ru; R = Ph, C₆F₅) Complexes;
Inorganic Chemistry; Vol. 59; No. 14; 9594-9604; 10.1021/acs.inorgchem.0c00632
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Ground and Excited State Electronic Structures of Free- versus Iron
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Coupling and Dynamic Zero-Field Splitting Contributions to Spin
Conversion Processes in Iron(II) Complexes; Journal of Chemical
Physics; Vol. 152; No. 20; Art. No. 204306; 10.1063/5.0006361
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Dynamic Ligand Field of a Molecular Qubit: Decoherence Through
Spin–Phonon Coupling; Physical Chemistry Chemical Physics; Vol. 22;
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ligand fields in qubits
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ligand fields of molecular qubits: Decoherence through spin-phonon
coupling
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singlet fission via coordination chemistry in
2,5-di(2-pyridyl)pyrrole-linked bipentacenes
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entatic states in transition metal complexes for solar energy
conversion
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entatic states in photophysical processes: Applications to copper
photosensitizers
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Enantioselective Allylic Alkylation with a γ-Butyrolactone-Derived Silyl
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Entatic States in Photophysical Processes: Applications to Copper
Photosensitizers; Inorganic Chemistry; Vol. 58; No. 24; 16800-16817;
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of selective benzene hydroxylation catalyzed by iron-containing
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Nature of the Long-Lived Excited State in a Ni^(II) Phthalocyanine
Complex Investigated by X-Ray Transient Absorption Spectroscopy;
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state electron and energy relays in supramolecular dinuclear complexes
revealed by ultrafast optical and X-ray transient absorption
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states in cobalt and nickel oxygen-evolving catalysts and their role in
O—O bond formation; Acta Crystallographica. Section A, Foundations
of Crystallography; Vol. 73; No. a1; Art. No. a152
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structure, and excited state kinetics of heteroleptic Cu(I) complexes
with a new sterically demanding phenanthroline ligand; Dalton
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dynamics of two copper bis-phenanthroline complexes measured by x-ray
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manipulation of charge transfer excited state relaxation and spin
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spectroscopy; Science; Vol. 356; No. 6344; 1276-1280; PMCID
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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; Vol. 114; No. 15; 3855-3860; PMCID PMC5393202; 10.1073/pnas.1701816114
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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; Vol. 114; No. 7; 1486-1491; PMCID
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charge transfer excited state relaxation and spin crossover in iron
coordination complexes with ligand substitution; Chemical Science;
Vol. 8; No. 1; 515-523; PMCID PMC5341207; 10.1039/c6sc03070j
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and nuclear contributions to time-resolved optical and X-ray absorption
spectra of hematite and insights into photoelectrochemical
performance; Energy and Environmental Science; Vol. 2016; No. 12;
3754-3769; 10.1039/C6EE02266A
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Metal Sites for Biological Electron Transfer; Israel Journal of
Chemistry; Vol. 56; No. 9-10; 649-659; PMCID PMC5517049; 10.1002/ijch.201600016
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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; Vol. 138; No. 34; 11017-11030;
10.1021/jacs.6b04663
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Based on Cobalt-Chelating Conjugated Polymers for Hydrogen Evolution
from Water; Chemistry of Materials; Vol. 28; No. 15; 5394-5399; 10.1021/acs.chemmater.6b01477
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Photoelimination from Monomeric Nickel(III) Complexes Enabled by the
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Halogen Photoelimination from Mononuclear Ni(III) Complexes; Journal
of the American Chemical Society; Vol. 137; No. 20; 6472-6475; 10.1021/jacs.5b03192
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definition of the copper active sites in mordenite: selective methane
oxidation; Journal of the American Chemical Society; Vol. 137;
No. 19; 6383-6392; 10.1021/jacs.5b02817
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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; Vol. 136; No. 52; 18087-18099;
PMCID PMC4291809; 10.1021/ja5100367
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covalency contributions to superexchange pathways in type one copper
active sites; Journal of the American Chemical Society; Vol. 136;
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intermediates in Cu MOR zeolites for alkane oxidation
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C-H Bond Activations O_2 Cleavage by a Dianionic Cobalt(II) Complex;
Chemical Science; Vol. 5; No. 7; 2874-2878; PMCID PMC4111274; 10.1039/C4SC00108G
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excited-state charge and spin dynamics in iron coordination
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active sites in biology; Chemical Reviews; Vol. 114; No. 7;
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active site formation in Cu-ZSM-5: geometric and electronic structure
requirements for N_2O activation; Journal of the American Chemical
Society; Vol. 136; No. 9; 3522-3529; 10.1021/ja4113808
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complex from oxidation of a cavity mutant of Pseudomonas aeruginosa
azurin; Proceedings of the National Academy of Sciences of the
United States of America; Vol. 111; No. 3; 924-929; PMCID PMC3903256; 10.1073/pnas.1316483111
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and redox chemistry of copper in mordenite; ChemPhysChem; Vol. 15;
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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; Vol. 110; No. 36;
14658-14663; PMCID PMC3767567; 10.1073/pnas.1314242110
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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; Vol. 134;
No. 40; 16701-16716; PMCID PMC3506006; 10.1021/ja306438n
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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; Vol.
115; 155-162; 10.1016/j.jinorgbio.2012.03.006
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oxidase from Bacillus pumilus: a promising enzyme for the elaboration of
efficient cathodes in biofuel cells; Biosensors &
Bioelectronics; Vol. 35; No. 1; 140-146; PMCID PMC3724473; 10.1016/j.bios.2012.02.033
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A biomimetic inorganic model for methane oxidation; Journal of
Catalysis; Vol. 284; No. 2; 157-164; PMCID PMC3593946; 10.1016/j.jcat.2011.10.009
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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; Vol. 114; No. 45;
12062-12066; 10.1021/jp1083828
- Smeets, Pieter J.; Hadt, Ryan G.; et el. (2010) Oxygen
precursor to the reactive intermediate in methanol synthesis by
Cu-ZSM-5; Journal of the American Chemical Society; Vol. 132;
No. 42; 14736-14738; PMCID PMC2974621; 10.1021/ja106283u
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electronic communication in free-base meso-poly(ferrocenyl)-containing
porphyrins; Inorganic Chemistry; Vol. 49; No. 16; 7497-7509; 10.1021/ic101012a
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calculation of EPR spectral parameters in [Mo^VOX_4]^-, [Mo^VOX_5]^(2-),
and [Mo^VOX_4(H_2O)]^- complexes; Physical Chemistry Chemical
Physics; Vol. 11; No. 44; 10377-10384; PMCID PMC2879133; 10.1039/b905554a
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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;
Vol. 131; No. 41; 14969-14978; 10.1021/ja905310h
- Xie, Xiangjin; Hadt, Ryan G.; et el. (2009) A
variable temperature spectroscopic study on Paracoccus pantotrophus
pseudoazurin: protein constraints on the blue Cu site; Journal of
Inorganic Biochemistry; Vol. 103; No. 10; 1307-1313; 10.1016/j.jinorgbio.2009.04.012
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the ground and excited state potential energy landscapes of the
mixed-valence biferrocenium complex; Inorganic Chemistry; Vol. 48;
No. 9; 3982-3992; 10.1021/ic801801m
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and transition-metal tetraferrocenylporphyrins part 1: synthesis,
characterization, electronic structure, and conformational flexibility
of neutral compounds; Dalton Transactions; Vol. 2008; No. 32;
4233-4246; 10.1039/b805156a
- Nemykin, Victor N.; Hadt, Ryan G.; et el. (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; Vol. 111; No. 50; 12901-12913; 10.1021/jp0759731
- Nemykin, Victor N.; Makarova, Elena A.; et el. (2007) Preparation,
characterization, molecular and electronic structures, TDDFT, and
TDDFT/PCM study of the solvatochromism in cyanovinylferrocenes;
Inorganic Chemistry; Vol. 46; No. 23; 9591-9601; 10.1021/ic700558v
- Nemykin, Victor N.; Barrett, Christopher D.; et el. (2007) Mixed-valence
states formation in conformationally flexible metal-free
5,10,15,20-tetraferrocenylporphyrin and
5,10-bisferrocenyl-15,20-bisphenylporphyrin; Dalton Transactions;
Vol. 2007; No. 31; 3378-3389; 10.1039/b703581k
- 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; Vol. 45; No. 20; 8297-8307; 10.1021/ic061176q