Ab initio Electron Propagator Calculations on Electron Detachment Energies of Fullerenes, Macrocyclic Molecules, and Nucleotide Fragments

Zakrzewski, V. G.; Dolgounitcheva, O.; Zakjevskii, Alexander V.; Ortiz, J. V.

doi:10.1016/b978-0-12-386477-2.00009-7

Cited by 38 publications

(24 citation statements)

References 65 publications

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“…Electron binding energies and corresponding Dyson orbitals may be obtained by solving for the poles (energies that lead to a singularity because of a vanishing denominator) and residues (corresponding numerators) of the electron propagator 5, 6, 28. For every electron detachment energy involving an initial, N ‐electron reference state, Ψ N , and an i th final state with N − 1 electrons, Ψ i , N − 1 , the Dyson orbital, ϕ

_{Dyson}^{italici}

reads where x s is the space‐spin coordinate of electron s. Dyson orbitals are not necessarily normalized to unity.…”

Section: Theory and Calculationsmentioning

confidence: 99%

“…Electron propagator methods have enjoyed widespread success in the prediction and interpretation of gas‐phase photoelectron spectra of anions 5, 6. Approximations that are designed for efficient execution in calculations on large molecules and that provide a balanced treatment of orbital relaxation and differential electron correlation already have been applied successfully to nucleotide anions and related species.…”

Section: Introductionmentioning

confidence: 99%

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The intratumoral distribution of nuclear β‐catenin is a prognostic marker in colon cancer

Horst

Reu

Kriegl

et al. 2009

Cancer

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Transplantation of cardiomyocytes derived from stem cells is a promising option for cardiac repair. However, how to obtain efficient cardiomyocytes from stem cells is still a great challenge. Understanding of the mechanism that regulates the cardiac differentiation of stem cells is necessary for the effective induction of cardiomyocytes. A clonal derivative named P19CL6 cells can easily differentiate into cardiomyocytes with 1% dimethyl sulfoxide (DMSO) treatment, which offers a valuable model to study cardiomyocytes differentiation in vitro. In this study, the isobaric tags for relative and absolute quantitation (iTRAQ) proteomics were performed to identify proteins associated with cardiomyocytes differentiation of P19CL6 cells induced by DMSO. Out of 543 non‐redundant proteins identified, 207 proteins showed significant changes during differentiation with ≥1.2‐fold or ≤0.83‐fold changes cut‐offs. Nine proteins were confirmed by the quantitative real‐time polymerase chain reaction (qRT‐PCR) and Western blot analysis respectively. Notably, broad consistency was well showed between mRNA and protein expression for down‐regulation of nucleosome assembly protein 1‐like 1 (Nap1l1). Further study revealed that knockdown of Nap1l1 by stable transfection of shRNA vector significantly accelerated DMSO‐induced cardiomyocytes differentiation of P19CL6 cells characterized by increases in expression of cardiac specific transcription factors, genes, and proteins (GATA4, MEF‐2C, ANP, BNP, cTNT, and β‐MHC). Therefore, Nap1l1 is a novel protein that regulates cardiomyocytes differentiation of P19CL6 cells induced by DMSO. J. Cell. Biochem. 113: 3788–3796, 2012. © 2012 Wiley Periodicals, Inc.

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_{Dyson}^{italici}

reads where x s is the space‐spin coordinate of electron s. Dyson orbitals are not necessarily normalized to unity.…”

Section: Theory and Calculationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The intratumoral distribution of nuclear β‐catenin is a prognostic marker in colon cancer

Horst

Reu

Kriegl

et al. 2009

Cancer

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“…Many applications of ab initio electron propagator methods to neutral and anionic carbon clusters, fullerenes, porphyrins, phthalocyanines, nucleic acid fragments, polycyclic aromatic hydrocarbons, organometallics, and other organic compounds have been reported and reviewed recently by the author and his collaborators 61–93. In collaboration with Martínez and coworkers94–102 and Zein103,104 photoelectron spectra of metal‐oxide clusters anions have been assigned and patterns of electronic structure and reactivity have been analyzed with the aid of Dyson orbitals.…”

Section: Survey Of Recent Applicationsmentioning

confidence: 99%

Electron propagator theory: an approach to prediction and interpretation in quantum chemistry

Ortiz

2012

WIREs Comput Mol Sci

191

194

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Electron propagator theory provides a practical means of calculating electron binding energies, Dyson orbitals, and ground‐state properties from first principles. This approach to ab initio electronic structure theory also facilitates the interpretation of its quantitative predictions in terms of concepts that closely resemble those of one‐electron theories. An explanation of the physical meaning of the electron propagator's poles and residues is followed by a discussion of its couplings to more complicated propagators. These relationships are exploited in superoperator theory and lead to a compact form of the electron propagator that is derived by matrix partitioning. Expressions for reference‐state properties, relationships to the extended Koopmans's theorem technique for evaluating electron binding energies, and connections between Dyson orbitals and transition probabilities follow from this discussion. The inverse form of the Dyson equation for the electron propagator leads to a strategy for obtaining electron binding energies and Dyson orbitals that generalizes the Hartree–Fock equations through the introduction of the self‐energy operator. All relaxation and correlation effects reside in this operator, which has an energy‐dependent, nonlocal form that is systematically improvable. Perturbative arguments produce several, convenient (e.g. partial third order, outer valence Green's function, and second‐order, transition‐operator) approximations for the evaluation of valence ionization energies, electron affinities, and core ionization energies. Renormalized approaches based on Hartree–Fock or approximate Brueckner orbitals are employed when correlation effects become qualitatively important. Reference‐state total energies based on contour integrals in the complex plane and gradients of electron binding energies enable exploration of final‐state potential energy surfaces. © 2012 John Wiley & Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

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“…Electron affinities and electron detachment energies may be calculated by solving the Dyson equation, [17][18][19] a convenient form of which reads…”

Section: A Electron Propagator Theorymentioning

confidence: 99%

“…[12][13][14][15][16] In this work, we have determined excitation energies of a number of Rydberg states of CH 3 and SiH 3 by using electron propagator methods. [17][18][19] Vertical electron affinities of the corresponding, closed-shell cations have been calculated with several electron-propagator approximations and basis sets with many diffuse functions that are capable of describing the Rydberg states of the radicals. Excitation energies of the radicals may be inferred from differences between the electron affinities.…”

Section: Introductionmentioning

confidence: 99%

Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals

Velasco

Lavín

Dolgounitcheva

et al. 2014

The Journal of Chemical Physics

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Vertical excitation energies of the methyl and silyl radicals were inferred from ab initio electron propagator calculations on the electron affinities of CH 3 + and SiH 3 + . Photoionization cross sections and angular distribution of photoelectrons for the outermost orbitals of both CH 3 and SiH 3 radicals have been obtained with the Molecular Quantum Defect Orbital method. The individual ionization cross sections corresponding to the Rydberg channels to which the excitation of the ground state's outermost electron gives rise are reported. Despite the relevance of methyl radical in atmospheric chemistry and combustion processes, only data for the photon energy range of 10-11 eV seem to be available. Good agreement has been found with experiment for photoionization cross section of this radical. To our knowledge, predictions of the above mentioned photoionization parameters on silyl radical are made here for the first time, and we are not aware of any reported experimental measurements. An analysis of our results reveals the presence of a Cooper minimum in the photoionization of the silyl radical. The adequacy of the two theoretical procedures employed in the present work is discussed.

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Ab initio Electron Propagator Calculations on Electron Detachment Energies of Fullerenes, Macrocyclic Molecules, and Nucleotide Fragments

Cited by 38 publications

References 65 publications

The intratumoral distribution of nuclear β‐catenin is a prognostic marker in colon cancer

The intratumoral distribution of nuclear β‐catenin is a prognostic marker in colon cancer

Electron propagator theory: an approach to prediction and interpretation in quantum chemistry

Excitation energies, photoionization cross sections, and asymmetry parameters of the methyl and silyl radicals

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