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Altered microvasculature in pancreatic islets from subjects with type 1 diabetes

PloS one, 2022-10, Vol.17 (10), p.e0276942-e0276942

2022

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Oxoferryl species in mononuclear non-heme iron enzymes: Biosynthesis, properties and reactivity from a theoretical perspective

Coordination chemistry reviews, 2013-01, Vol.257 (1), p.277-289

2013

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Insulitis in human diabetes: a histological evaluation of donor pancreases

Diabetologia, 2017-02, Vol.60 (2), p.346-353

2017

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Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states

The Journal of chemical physics, 2014-09, Vol.141 (12), p.124116-124116

2014

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Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra

Journal of computational chemistry, 2016-02, Vol.37 (5), p.477-486

2016

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Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (4), p.3250-3259

2016

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Quantifying the effects of the self-interaction error in DFT: when do the delocalized states appear?

The Journal of chemical physics, 2005-06, Vol.122 (22), p.224103-224103

2005

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Transcriptional analysis of islets of Langerhans from organ donors of different ages

PloS one, 2021-03, Vol.16 (3), p.e0247888-e0247888

2021

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Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies

Chemical science (Cambridge), 2018, Vol.9 (33), p.6813-6829

2018

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Direct Determination of Absolute Absorption Cross Sections at the L‑Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet

Inorganic chemistry, 2018-05, Vol.57 (9), p.5449-5462

2018

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Metal–Ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X‑ray Scattering

Journal of the American Chemical Society, 2013-11, Vol.135 (45), p.17121-17134

2013

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X-ray-induced sample damage at the Mn L-edge: a case study for soft X-ray spectroscopy of transition metal complexes in solution

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (24), p.16817-16827

2018

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The density of parasympathetic axons is reduced in the exocrine pancreas of individuals recently diagnosed with type 1 diabetes

PloS one, 2017-06, Vol.12 (6), p.e0179911-e0179911

2017

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Core-level nonlinear spectroscopy triggered by stochastic X-ray pulses

Nature communications, 2019-10, Vol.10 (1), p.4761-10, Article 4761

2019

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Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (10), p.7243-7253

2018

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Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L‑Edge X‑ray Absorption Spectra

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.477-489

2019

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Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (28), p.18653-18664

2015

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Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni

Journal of chemical theory and computation, 2007-07, Vol.3 (4), p.1349-1367

2007

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Molecular Orbital Simulations of Metal 1s2p Resonant Inelastic X‑ray Scattering

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-07, Vol.120 (29), p.5848-5855

2016

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Loss of insulin-expressing extra-islet cells in type 1 diabetes is accompanied with increased number of glucagon-expressing extra-islet cells

Virchows Archiv : an international journal of pathology, 2024-06

2024

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Mechanism of Efficient Firefly Bioluminescence via Adiabatic Transition State and Seam of Sloped Conical Intersection

Journal of the American Chemical Society, 2008-10, Vol.130 (39), p.12880-12881

2008

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Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS)

Journal of chemical theory and computation, 2011-02, Vol.7 (2), p.390-401

2011

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Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics

Journal of chemical theory and computation, 2010-04, Vol.6 (4), p.1413-1427

2010

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Transition States in a Protein Environment − ONIOM QM:MM Modeling of Isopenicillin N Synthesis

Journal of chemical theory and computation, 2009-01, Vol.5 (1), p.222-234

2009

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Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics

Structural dynamics (Melville, N.Y.), 2020-07, Vol.7 (4), p.44102-044102

2020

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Altered microvasculature in pancreatic islets from subjects with type 1 diabetes

Oxoferryl species in mononuclear non-heme iron enzymes: Biosynthesis, properties and reactivity from a theoretical perspective

Insulitis in human diabetes: a histological evaluation of donor pancreases

Restricted active space calculations of L-edge X-ray absorption spectra: from molecular orbitals to multiplet states

Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra

Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

Quantifying the effects of the self-interaction error in DFT: when do the delocalized states appear?

Transcriptional analysis of islets of Langerhans from organ donors of different ages

Probing the oxidation state of transition metal complexes: a case study on how charge and spin densities determine Mn L-edge X-ray absorption energies

Direct Determination of Absolute Absorption Cross Sections at the L‑Edge of Dilute Mn Complexes in Solution Using a Transmission Flatjet

Metal–Ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X‑ray Scattering

X-ray-induced sample damage at the Mn L-edge: a case study for soft X-ray spectroscopy of transition metal complexes in solution

The density of parasympathetic axons is reduced in the exocrine pancreas of individuals recently diagnosed with type 1 diabetes

Core-level nonlinear spectroscopy triggered by stochastic X-ray pulses

Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species

Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L‑Edge X‑ray Absorption Spectra

Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane

Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni

Molecular Orbital Simulations of Metal 1s2p Resonant Inelastic X‑ray Scattering

Loss of insulin-expressing extra-islet cells in type 1 diabetes is accompanied with increased number of glucagon-expressing extra-islet cells

Mechanism of Efficient Firefly Bioluminescence via Adiabatic Transition State and Seam of Sloped Conical Intersection

Protein Free Energy Corrections in ONIOM QM:MM Modeling: A Case Study for Isopenicillin N Synthase (IPNS)

Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics

Transition States in a Protein Environment − ONIOM QM:MM Modeling of Isopenicillin N Synthesis

Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics

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