Book ChapterDOI
Theoretical Aspects of Ionization Potentials and Photoelectron Spectroscopy: A Green's Function Approach
Lorenz S. Cederbaum,Wolfgang Domcke +1 more
- pp 205-344
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The article was published on 2007-03-14. It has received 219 citations till now. The article focuses on the topics: Green's function & Ionization.read more
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Journal ArticleDOI
Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study
TL;DR: The method presented here automatically selects the relevant vibronic contributions to the spectrum, independent of their frequency, and it is able to provide fully converged spectra with a modest computational requirement, performing for the first time an exact treatment of vibrations in harmonic approximation.
Journal ArticleDOI
Measurement and laser control of attosecond charge migration in ionized iodoacetylene
Peter M. Kraus,Benoît Mignolet,Benoît Mignolet,Denitsa Baykusheva,Alisa Rupenyan,Lubos Horný,Emmanuel Fowe Penka,Guido Grassi,Oleg I. Tolstikhin,Johannes Schneider,Frank Jensen,Lars Bojer Madsen,André D. Bandrauk,Françoise Remacle,Hans Jakob Wörner +14 more
TL;DR: A multidimensional approach, based on the measurement and accurate theoretical description of both even and odd harmonic orders, enabled us to reconstruct both quantum amplitudes and phases of the electronic states with a resolution of ~100 attoseconds.
Journal ArticleDOI
Attosecond Electron Dynamics in Molecules.
TL;DR: This review will concentrate on the application of attosecond methods to the investigation of ultrafast processes in molecules, with emphasis in molecules of chemical and biological interest.
Journal ArticleDOI
Rational design of redox mediators for advanced Li–O2 batteries
Hee-Dae Lim,Byungju Lee,Yongping Zheng,Yongping Zheng,Jihyun Hong,Jinsoo Kim,Hyeokjo Gwon,Youngmin Ko,Minah Lee,Kyeongjae Cho,Kyeongjae Cho,Kisuk Kang +11 more
TL;DR: In this article, the authors proposed a design principle for finding efficient redox mediators and demonstrate the application of such a new catalyst, dimethylphenazine, with a remarkably low overpotential and high stability.
Journal ArticleDOI
Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and examples
C. Melania Oana,Anna I. Krylov +1 more
TL;DR: The theory is applied to calculating the Dyson orbitals for ionization of formaldehyde from the ground and electronically excited states using the freestanding and Coulomb wave representations of the ionized electron.
References
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Journal ArticleDOI
Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
TL;DR: In this paper, Fock's Naherungsmethode zur Behandung des quantenmechanischen Mehrelektronenproblems aufgestellten Gleichungen werden auf etwas allgemeinerer Grundlage diskutiert.
Journal ArticleDOI
Gaussian‐Type Functions for Polyatomic Systems. II
Sigeru Huzinaga,Catalina Arnau +1 more
TL;DR: In this article, the use of a linear combination of Gaussian type orbitals (CGTO) instead of an individual Gaussian-type orbital (GTO) as a unit of basis functions for large-scale molecular calculations is discussed.
Journal ArticleDOI
Stability of Polyatomic Molecules in Degenerate Electronic States. I. Orbital Degeneracy
H. A. Jahn,Edward Teller +1 more
TL;DR: In this paper, it was shown that if the total electronic state of orbital and spin motion is degenerate, then a non-linear configuration of the molecule will be unstable unless the degeneracy is the special twofold one (discussed by Kramers 1930) which can occur only when the molecule contains an odd number of electrons.