Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems

Sean Bonness; Edith Botek; Benoît Champagne

doi:10.1063/1.3332707

Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems

The Journal of Chemical Physics ◽

10.1063/1.3332707 ◽

2010 ◽

Vol 132 (9) ◽

pp. 094107 ◽

Cited By ~ 72

Author(s):

Sean Bonness ◽

Edith Botek ◽

Benoît Champagne

Keyword(s):

Density Functional Theory ◽

Long Range ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Interaction of H2O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b06136 ◽

2019 ◽

Vol 123 (45) ◽

pp. 27465-27476 ◽

Cited By ~ 3

Author(s):

Marietjie J. Ungerer ◽

David Santos-Carballal ◽

Abdelaziz Cadi-Essadek ◽

Cornelia G. C. E. van Sittert ◽

Nora H. de Leeuw

Keyword(s):

Density Functional Theory ◽

Long Range ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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The effect of silyl and phenyl functional group end caps on the nonlinear optical properties of polyynes: A long-range corrected density functional theory study

International Journal of Quantum Chemistry ◽

10.1002/qua.22026 ◽

2009 ◽

Vol 109 (9) ◽

pp. 2012-2022 ◽

Cited By ~ 16

Author(s):

Jong-Won Song ◽

Mark A. Watson ◽

Hideo Sekino ◽

Kimihiko Hirao

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Long Range ◽

Density Functional ◽

Nonlinear Optical ◽

Functional Group ◽

Nonlinear Optical Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

End Caps

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Density-functional theory study of long-range ferromagnetic properties in Mg-doped SiC

Solid State Communications ◽

10.1016/j.ssc.2010.10.008 ◽

2010 ◽

Vol 150 (47-48) ◽

pp. 2310-2313 ◽

Cited By ~ 6

Author(s):

Chang-wen Zhang

Keyword(s):

Density Functional Theory ◽

Long Range ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ferromagnetic Properties ◽

Mg Doped

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Nonempirically Tuned Long-Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C60 Model Complex

The Journal of Physical Chemistry Letters ◽

10.1021/jz200655f ◽

2011 ◽

Vol 2 (14) ◽

pp. 1725-1730 ◽

Cited By ~ 52

Author(s):

Takuya Minami ◽

Masayoshi Nakano ◽

Frédéric Castet

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Long Range ◽

Density Functional ◽

Density Functional Theory Study ◽

Excitation Energies ◽

Functional Theory ◽

Model Complex ◽

Charge Transfer Excitation

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b08672 ◽

2017 ◽

Vol 121 (49) ◽

pp. 27445-27452 ◽

Cited By ~ 21

Author(s):

Yusuke Nanba ◽

Takayoshi Ishimoto ◽

Michihisa Koyama

Keyword(s):

Density Functional Theory ◽

Structural Stability ◽

Density Functional ◽

Density Functional Theory Study ◽

Ruthenium Nanoparticles ◽

Functional Theory

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Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Cited By ~ 10

Author(s):

Peng Wang ◽

Ming‐xia Yang ◽

Sheng‐li Zhang ◽

Shi‐ping Huang ◽

Hui‐ping Tian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Mn Doped

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