Theoretical Study of One-Electron Oxidized Mn(III)– and Ni(II)–Salen Complexes: Localized vs Delocalized Ground and Excited States in Solution

2014 ◽  
Vol 10 (3) ◽  
pp. 1062-1073 ◽  
Author(s):  
Shinji Aono ◽  
Masayuki Nakagaki ◽  
Takuya Kurahashi ◽  
Hiroshi Fujii ◽  
Shigeyoshi Sakaki
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Salen Complexes

Theoretical study of one-electron-oxidized salen complexes of group 7 (Mn(iii), Tc(iii), and Re(iii)) and group 10 metals (Ni(ii), Pd(ii), and Pt(ii)) with the 3D-RISM-GMC-QDPT method: localized vs. delocalized ground and excited states in solution

2017 ◽  
Vol 19 (25) ◽  
pp. 16831-16849
Author(s):  
Shinji Aono ◽  
Masayuki Nakagaki ◽  
Shigeyoshi Sakaki
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Solvation Effects ◽  
Salen Complexes ◽  
Group 10 ◽  
Group 10 Metals

Mixed-valence natures of one-electron oxidized salen complexes of group 7 and 10 metals are theoretically investigated by GMC-QDPT, incorporating solvation effects.

A Theoretical Study of the Low-Lying Excited States oftrans- andcis-Urocanic Acid

1999 ◽  
Vol 103 (48) ◽  
pp. 9864-9871 ◽  
Author(s):  
Christopher S. Page ◽  
Manuela Merchán ◽  
Luis Serrano-Andrés ◽  
Massimo Olivucci
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Urocanic Acid

Experimental and theoretical study of core-excited states of Al III

1990 ◽  
Vol 42 (5) ◽  
pp. 543-550 ◽  
Author(s):  
J O Gaardsted ◽  
T Brage ◽  
C Froese Fischer ◽  
D Sonnek
Keyword(s):  
Excited States ◽  
Theoretical Study

scholarly journals Erratum to: Theoretical Study of the Electronic Excited States and Fluorescence Spectra of Squaraine in Solution

2014 ◽  
Vol 43 (9-10) ◽  
pp. 1644-1644
Author(s):  
Hitoshi Ozawa ◽  
Kazunori Yashiro ◽  
Takuma Yamamoto ◽  
Satoshi Yabushita
Keyword(s):  
Excited States ◽  
Fluorescence Spectra ◽  
Theoretical Study ◽  
Electronic Excited States

Theoretical Study of the Electronic Excited States of Tetracyanoethylene and Its Radical Anion

ChemPhysChem ◽  
2005 ◽  
Vol 6 (3) ◽  
pp. 503-510 ◽  
Author(s):  
Begoña Milián ◽  
Rosendo Pou-Amérigo ◽  
Manuela Merchán ◽  
Enrique Ortí
Keyword(s):  
Excited States ◽  
Radical Anion ◽  
Theoretical Study ◽  
Electronic Excited States

QUANTUM REFLECTION, EVAPORATION, AND TRANSPORT CURRENTS AT 4He SURFACES

2006 ◽  
Vol 20 (30n31) ◽  
pp. 5047-5056
Author(s):  
V. APAJA ◽  
E. KROTSCHECK ◽  
A. RIMNAC ◽  
R. E. ZILLICH
Keyword(s):  
Excited States ◽  
Theoretical Study ◽  
Transport Phenomena ◽  
Microscopic Theory ◽  
Second Order ◽  
Quantum Liquid ◽  
Quantum Reflection ◽  
Quantum Liquids ◽  
Inhomogeneous Quantum

In this work, we study transport currents in excited states. This requires the calculation of particle currents [Formula: see text] to second order in the excitation amplitudes. For that purpose, we take a well-tested microscopic theory of inhomogeneous quantum liquids and extend it to find the mass currents created when atoms scatter off a surface or when excitations evaporate atoms. This is the first theoretical study of transport phenomena in a quantum liquid based on a quantitative microscopic theory.

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