scholarly journals Cover Feature: Theoretical Study on Open-Shell Singlet Character and Second Hyperpolarizabilities in Cofacial π-Stacked Dimers Composed of Weak Open-Shell Antiaromatic Porphyrins (ChemPhysChem 21/2018)

ChemPhysChem ◽  
2018 ◽  
Vol 19 (21) ◽  
pp. 2807-2807
Author(s):  
Jun-Ya Fujiyoshi ◽  
Takayoshi Tonami ◽  
Masaki Yamane ◽  
Kenji Okada ◽  
Ryohei Kishi ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Open Shell

scholarly journals Theoretical Study on the Difference in Electron Conductivity of a One-Dimensional Penta-Nickel(II) Complex between Anti-Ferromagnetic and Ferromagnetic States—Possibility of Molecular Switch with Open-Shell Molecules

Molecules ◽  
2019 ◽  
Vol 24 (10) ◽  
pp. 1956
Author(s):  
Yasutaka Kitagawa ◽  
Hayato Tada ◽  
Iori Era ◽  
Takuya Fujii ◽  
Kazuki Ikenaga ◽  
...  
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Open Shell ◽  
Molecular Switch ◽  
Electron Conductivity ◽  
Molecular Wire ◽  
Functional Theory ◽  
One Dimensional ◽  
Atom Chain ◽  
The Difference

The electron conductivity of an extended metal atom chain (EMAC) that consisted of penta-nickel(II) ions bridged by oligo-α-pyridylamino ligands was examined by density functional theory (DFT) and elastic scattering Green’s functions (ESGF) calculations. The calculated results revealed that an intramolecular ferromagnetic (FM) coupling state showed a higher conductivity in comparison with an anti-ferromagnetic (AFM) coupling state. The present results suggest the potential of the complex as a molecular switch as well as a molecular wire.

scholarly journals Dynamically and Quasiforbidden Transitions in Photoionization of Open-Shell Atoms: A Combined Experimental and Theoretical Study

2004 ◽  
Vol 92 (23) ◽  
Author(s):  
D. Cubaynes ◽  
M. Meyer ◽  
A. N. Grum-Grzhimailo ◽  
J.-M. Bizau ◽  
E. T. Kennedy ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Open Shell

Theoretical Study on the Open-Shell Singlet Nature and the Second Hyperpolarizabilities of Corannulene Derivatives with Two Phenoxyl Radicals

2017 ◽  
Vol 121 (21) ◽  
pp. 4171-4179 ◽  
Author(s):  
Yuka Minamida ◽  
Hiroshi Matsui ◽  
Kotaro Fukuda ◽  
Takanori Nagami ◽  
Jun-ya Fujiyoshi ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Open Shell ◽  
Phenoxyl Radicals

THEORETICAL STUDY ON THE SECOND HYPERPOLARIZABILITY (γ) OF A HOMOGENEOUS MOLECULE IN THE BOND DISSOCIATION PROCESS: ENHANCEMENT OF γ IN THE INTERMEDIATE CORRELATION REGIME

2004 ◽  
Vol 13 (03n04) ◽  
pp. 411-416 ◽  
Author(s):  
MASAYOSHI NAKANO ◽  
SATORU YAMADA ◽  
RYOHEI KISHI ◽  
MASAHIRO TAKAHATA ◽  
TOMOSHIGE NITTA ◽  
...  
Keyword(s):  
Finite Field ◽  
Density Functional ◽  
Theoretical Study ◽  
Closed Shell ◽  
Open Shell ◽  
Neutral Systems ◽  
Dissociation Process ◽  
Second Hyperpolarizability ◽  
Bond Dissociation ◽  
Neutral Compounds

The variation in the longitudinal second hyperpolarizability (γ) in the bond-dissociation process of a homogeneous molecule ( H 2) is investigated by the finite-field (FF) approach using several ab initio molecular orbital (MO) and density functional (DF) methods. The most accurate methods (UCCSD or RCCSD) employed in this study show that the magnitude of γ value is remarkably enhanced in the intermediate dissociation region, which corresponds to the intermediate correlation regime. Such behavior suggests that the magnitudes of γ values for open-shell neutral compounds in the intermediate correlation regime are remarkably enhanced as compared to the usual closed-shell neutral systems.

Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states

2008 ◽  
Vol 467 (1-3) ◽  
pp. 120-125 ◽  
Author(s):  
Masayoshi Nakano ◽  
Hiroshi Nagai ◽  
Hitoshi Fukui ◽  
Kyohei Yoneda ◽  
Ryohei Kishi ◽  
...  
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Ground States ◽  
Open Shell ◽  
Nonlinear Optical Properties ◽  
Third Order

Theoretical Study on Open-Shell Singlet Character and Second Hyperpolarizabilities in Cofacial π-Stacked Dimers Composed of Weak Open-Shell Antiaromatic Porphyrins

ChemPhysChem ◽  
2018 ◽  
Vol 19 (21) ◽  
pp. 2863-2871 ◽  
Author(s):  
Jun-Ya Fujiyoshi ◽  
Takayoshi Tonami ◽  
Masaki Yamane ◽  
Kenji Okada ◽  
Ryohei Kishi ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Open Shell

Theoretical Study on the Electronic Structure and Third-Order Nonlinear Optical Properties of Open-Shell Quinoidal Oligothiophenes

2013 ◽  
Vol 117 (41) ◽  
pp. 21498-21508 ◽  
Author(s):  
Ryohei Kishi ◽  
Misha Dennis ◽  
Kotaro Fukuda ◽  
Yusuke Murata ◽  
Keisuke Morita ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Open Shell ◽  
Nonlinear Optical Properties ◽  
Third Order
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