NR2 and P3+: Accurate, Efficient Electron-Propagator Methods for Calculating Valence, Vertical Ionization Energies of Closed-Shell Molecules

2015 ◽  
Vol 119 (33) ◽  
pp. 8813-8821 ◽  
Author(s):  
H. H. Corzo ◽  
Annia Galano ◽  
O. Dolgounitcheva ◽  
V. G. Zakrzewski ◽  
J. V. Ortiz
Keyword(s):  
Closed Shell ◽  
Ionization Energies ◽  
Electron Propagator ◽  
Vertical Ionization Energies

Electron Propagator Calculations Show that Alkyl Substituents Alter Porphyrin Ionization Energies

2005 ◽  
Vol 127 (23) ◽  
pp. 8240-8241 ◽  
Author(s):  
O. Dolgounitcheva ◽  
V. G. Zakrzewski ◽  
J. V. Ortiz
Keyword(s):  
Ionization Energies ◽  
Electron Propagator

A Simple Correlation of Anodic Peak Potentials of Silylarenes and Their Vertical Ionization Energies

2004 ◽  
Vol 23 (7) ◽  
pp. 1636-1638 ◽  
Author(s):  
Anand Dhiman ◽  
James Y. Becker ◽  
Oliver Minge ◽  
Hubert Schmidbaur ◽  
Thomas Müller
Keyword(s):  
Anodic Peak ◽  
Simple Correlation ◽  
Ionization Energies ◽  
Vertical Ionization Energies

Assignment of photoelectron spectra of silatranes: first ionization energies and the nature of the dative Si←N contact

2015 ◽  
Vol 17 (39) ◽  
pp. 26225-26237 ◽  
Author(s):  
Valery F. Sidorkin ◽  
Elena F. Belogolova ◽  
Evgeniya P. Doronina
Keyword(s):  
Photoelectron Spectra ◽  
Ionization Energies ◽  
Vertical Ionization Energies

The problematic experimental (8–12 eV) photoelectron spectra of silatranes were theoretically studied and the correlation was found between the first vertical ionization energies, VIEs1, and the various characteristics of the coordination Si←N contact.

Vertical Ionization Energies of Adenine and 9-Methyl Adenine†

2009 ◽  
Vol 113 (52) ◽  
pp. 14630-14635 ◽  
Author(s):  
O. Dolgounitcheva ◽  
V. G. Zakrzewski ◽  
J. V. Ortiz
Keyword(s):  
Ionization Energies ◽  
Vertical Ionization Energies
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