Hybrid density functional studies of cadmium vacancy in CdTe

Chinese Physics B ◽

10.1088/1674-1056/23/7/077103 ◽

2014 ◽

Vol 23 (7) ◽

pp. 077103 ◽

Author(s):

Run Xu ◽

Hai-Tao Xu ◽

Min-Yan Tang ◽

Lin-Jun Wang

Keyword(s):

Density Functional ◽

Cadmium Vacancy ◽

Functional Studies ◽

Hybrid Density Functional

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Hybrid density functional studies of C-anion-doped anatase TiO2

Chemical Physics Letters ◽

10.1016/j.cplett.2016.02.047 ◽

2016 ◽

Vol 650 ◽

pp. 19-28 ◽

Author(s):

A. Jianhao Shi ◽

B. Xuechao Li ◽

C. Rundong Wan ◽

D. Chongyan Leng ◽

E. Ying Lei

Keyword(s):

Density Functional ◽

Anatase Tio2 ◽

Functional Studies ◽

Hybrid Density Functional

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Hybrid Density Functional Studies of Phenoxyl Free Radicals Modeling α-Tocopheroxyl

The Journal of Physical Chemistry B ◽

10.1021/jp025754+ ◽

2002 ◽

Vol 106 (47) ◽

pp. 12331-12335 ◽

Author(s):

Patrick J. O'Malley

Keyword(s):

Free Radicals ◽

Density Functional ◽

Functional Studies ◽

Hybrid Density Functional

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The effect of the carbonyl moiety on the spin density delocalization in the iminoxy radicals. Hybrid density functional studies

Chemical Physics Letters ◽

10.1016/s0009-2614(02)01743-8 ◽

2003 ◽

Vol 367 (5-6) ◽

pp. 678-689 ◽

Author(s):

Adrian R Jaszewski ◽

Katarzyna Tabaka ◽

Julia Jezierska ◽

Jadwiga Kedzierska

Keyword(s):

Spin Density ◽

Density Functional ◽

Functional Studies ◽

Density Delocalization ◽

Hybrid Density Functional

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Hybrid density functional studies for the effect of oxygen vacancy on the visible light photocatalytic activity in M (M=Li, Na, K, Rb, Cs)-doped α-Bi2O3

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2020.109581 ◽

2020 ◽

Vol 146 ◽

pp. 109581

Author(s):

Zhi-Xi Li ◽

Guang-Qiang He ◽

Bo Kong ◽

Ti-Xian Zeng ◽

Jihua Zhang

Keyword(s):

Photocatalytic Activity ◽

Oxygen Vacancy ◽

Visible Light ◽

Density Functional ◽

Visible Light Photocatalytic Activity ◽

Functional Studies ◽

Effect Of Oxygen ◽

Hybrid Density Functional ◽

Visible Light Photocatalytic

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Hybrid density functional studies of a bacteriopheophytina model and its anion radical form: Geometry, spin densities, and hyperfine couplings

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199909)20:12<1292::aid-jcc9>3.0.co;2-5 ◽

1999 ◽

Vol 20 (12) ◽

pp. 1292-1298 ◽

Author(s):

Patrick J. O'malley

Keyword(s):

Density Functional ◽

Anion Radical ◽

Functional Studies ◽

Hybrid Density Functional ◽

Spin Densities ◽

Hyperfine Couplings ◽

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Hybrid Density Functional Studies of Pheophytin Anion Radicals: Implications for Initial Electron Transfer in Photosynthetic Reaction Centers

The Journal of Physical Chemistry B ◽

10.1021/jp993907w ◽

2000 ◽

Vol 104 (9) ◽

pp. 2176-2182 ◽

Author(s):

Patrick J O'Malley

Keyword(s):

Electron Transfer ◽

Density Functional ◽

Reaction Centers ◽

Photosynthetic Reaction Centers ◽

Functional Studies ◽

Initial Electron ◽

Hybrid Density Functional ◽

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Electronic and optical properties of (U,Th)O 2 compound from screened hybrid density functional studies

Physics Letters A ◽

10.1016/j.physleta.2016.02.020 ◽

2016 ◽

Vol 380 (16) ◽

pp. 1481-1486 ◽

Author(s):

Chongjie Mo ◽

Yu Yang ◽

Wei Kang ◽

Ping Zhang

Keyword(s):

Optical Properties ◽

Density Functional ◽

Electronic And Optical Properties ◽

Functional Studies ◽

Hybrid Density Functional

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EPR spectroscopy and hybrid density functional studies of dialkoxyphosphinyl-phenyl iminoxy radicals

Chemical Physics Letters ◽

10.1016/s0009-2614(00)01203-3 ◽

2000 ◽

Vol 331 (5-6) ◽

pp. 403-412 ◽

Author(s):

Adrian R. Jaszewski ◽

Zdzisław Siatecki ◽

Julia Jezierska

Keyword(s):

Epr Spectroscopy ◽

Density Functional ◽

Functional Studies ◽

Hybrid Density Functional

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Electronic structures of defects in ZnO: Hybrid density functional studies

The Journal of Chemical Physics ◽

10.1063/1.2993166 ◽

2008 ◽

Vol 129 (15) ◽

pp. 154706 ◽

Author(s):

J. Hu ◽

B. C. Pan

Keyword(s):

Electronic Structures ◽

Density Functional ◽

Functional Studies ◽

Hybrid Density Functional

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B3LYP, Hybrid Density Functional Studies of the Durosemiquinone Radical: The Effect of Symmetrical and Asymmetrical Hydrogen Bonding on Spin Densities and Hyperfine Couplings

The Journal of Physical Chemistry A ◽

10.1021/jp972467a ◽

1998 ◽

Vol 102 (1) ◽

pp. 248-253 ◽

Author(s):

Patrick J. O'Malley

Keyword(s):

Hydrogen Bonding ◽

Density Functional ◽

Functional Studies ◽

Hybrid Density Functional ◽

Spin Densities ◽

Hyperfine Couplings

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