scholarly journals Theoretical characterization of the low-lying excited states of the CuCl molecule

1997 ◽  
Vol 106 (17) ◽  
pp. 7162-7169 ◽  
Author(s):  
C. Sousa ◽  
W. A. de Jong ◽  
R. Broer ◽  
W. C. Nieuwpoort
Keyword(s):  
Excited States ◽  
Theoretical Characterization

Theoretical Characterization of the Lowest Triplet Excited States of the Tris-(1,4,5,8-tetraazaphenanthrene) Ruthenium Dication Complex

2008 ◽  
Vol 47 (12) ◽  
pp. 5259-5266 ◽  
Author(s):  
Fabienne Alary ◽  
Martial Boggio-Pasqua ◽  
Jean-Louis Heully ◽  
Colin J. Marsden ◽  
Patricia Vicendo
Keyword(s):  
Excited States ◽  
Theoretical Characterization ◽  
Triplet Excited States

scholarly journals Theoretical Characterization of the Ground and Optically Excited States ofα′−NaV2O5

2002 ◽  
Vol 89 (7) ◽  
Author(s):  
L. Hozoi ◽  
A. H. de Vries ◽  
A. B. van Oosten ◽  
R. Broer ◽  
J. Cabrero ◽  
...  
Keyword(s):  
Excited States ◽  
Theoretical Characterization

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

2019 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen ◽  
Zeyu Liu
Keyword(s):  
Molecular Dynamics ◽  
Excited States ◽  
Electronic Excitation ◽  
Ring Structure ◽  
Molecular Properties ◽  
Molecular Vibration ◽  
Full Characterization ◽  
Long Time ◽  
Almost All

Although cyclo[18]carbon has been theoretically and experimentally investigated since long time ago, only very recently it was prepared and directly observed by means of STM/AFM in condensed phase (Kaiser et al., <i>Science</i>, <b>365</b>, 1299 (2019)). The unique ring structure and dual 18-center π delocalization feature bring a variety of unusual characteristics and properties to the cyclo[18]carbon, which are quite worth to be explored. In this work, we present an extremely comprehensive and detailed investigation on almost all aspects of the cyclo[18]carbon, including (1) Geometric characteristics (2) Bonding nature (3) Electron delocalization and aromaticity (4) Intermolecular interaction (5) Reactivity (6) Electronic excitation and UV/Vis spectrum (7) Molecular vibration and IR/Raman spectrum (8) Molecular dynamics (9) Response to external field (10) Electron ionization, affinity and accompanied process (11) Various molecular properties. We believe that our full characterization of the cyclo[18]carbon will greatly deepen researchers' understanding of this system, and thereby help them to utilize it in practice and design its various valuable derivatives.

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

2019 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen ◽  
Zeyu Liu
Keyword(s):  
Molecular Dynamics ◽  
Excited States ◽  
Electronic Excitation ◽  
Ring Structure ◽  
Molecular Properties ◽  
Molecular Vibration ◽  
Full Characterization ◽  
Long Time ◽  
Almost All

Although cyclo[18]carbon has been theoretically and experimentally investigated since long time ago, only very recently it was prepared and directly observed by means of STM/AFM in condensed phase (Kaiser et al., <i>Science</i>, <b>365</b>, 1299 (2019)). The unique ring structure and dual 18-center π delocalization feature bring a variety of unusual characteristics and properties to the cyclo[18]carbon, which are quite worth to be explored. In this work, we present an extremely comprehensive and detailed investigation on almost all aspects of the cyclo[18]carbon, including (1) Geometric characteristics (2) Bonding nature (3) Electron delocalization and aromaticity (4) Intermolecular interaction (5) Reactivity (6) Electronic excitation and UV/Vis spectrum (7) Molecular vibration and IR/Raman spectrum (8) Molecular dynamics (9) Response to external field (10) Electron ionization, affinity and accompanied process (11) Various molecular properties. We believe that our full characterization of the cyclo[18]carbon will greatly deepen researchers' understanding of this system, and thereby help them to utilize it in practice and design its various valuable derivatives.

Correlative experimental and theoretical characterization of transition metal doped hydroxyapatite nanoparticles fabricated by hydrothermal method

2021 ◽  
Vol 173 ◽  
pp. 110911
Author(s):  
Anastasia V. Sadetskaya ◽  
Natalia P. Bobrysheva ◽  
Mikhail G. Osmolowsky ◽  
Olga M. Osmolovskaya ◽  
Mikhail A. Voznesenskiy
Keyword(s):  
Transition Metal ◽  
Hydrothermal Method ◽  
Hydroxyapatite Nanoparticles ◽  
Theoretical Characterization ◽  
Metal Doped

Theoretical characterization of induced ferromagnetism, half-metallic behavior, electronic properties in new Ti-doped BaO

2021 ◽  
Vol 53 (6) ◽  
Author(s):  
Malika Hachemaoui ◽  
Mohamed Meskine ◽  
Allel Mokaddem ◽  
Bendouma Doumi ◽  
Yesim Mogulkoc ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Theoretical Characterization
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