Density functional study on the adsorption of some aliphatic aldehydes on (ZnO)12 and M-doped (ZnO)12 nanocages

Polyhedron ◽

10.1016/j.poly.2015.10.022 ◽

2015 ◽

Vol 102 ◽

pp. 503-513 ◽

Cited By ~ 7

Author(s):

R. Tayebee ◽

A. Hosseini-nasr ◽

N. Zamand ◽

B. Maleki

Keyword(s):

Density Functional ◽

Functional Study ◽

Aliphatic Aldehydes ◽

Density Functional Study ◽

Doped Zno

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Defects Energetics and Electronic Properties of Li Doped ZnO: A Hybrid Hartree-Fock and Density Functional Study

Chinese Journal of Chemical Physics ◽

10.1088/1674-0068/25/03/261-268 ◽

2012 ◽

Vol 25 (3) ◽

pp. 261-268 ◽

Cited By ~ 3

Author(s):

Xu Sun ◽

You-song Gu ◽

Xue-qiang Wang ◽

Yue Zhang

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Hartree Fock ◽

Doped Zno

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Density Functional Study of Organocatalytic Cross-Aldol Reactions between Two Aliphatic Aldehydes: Insight into Their Functional Differentiation and Origins of Chemo- and Stereoselectivities

The Journal of Physical Chemistry A ◽

10.1021/jp3126363 ◽

2013 ◽

Vol 117 (13) ◽

pp. 2862-2872 ◽

Cited By ~ 13

Author(s):

Aiping Fu ◽

Chengyan Zhao ◽

Hongliang Li ◽

Fenghui Tian ◽

Shuping Yuan ◽

...

Keyword(s):

Density Functional ◽

Functional Differentiation ◽

Aldol Reactions ◽

Functional Study ◽

Aliphatic Aldehydes ◽

Density Functional Study ◽

Insight Into

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A density functional study on the formaldehyde recognition by Al-doped ZnO nanosheet

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2020.107630 ◽

2020 ◽

Vol 99 ◽

pp. 107630 ◽

Cited By ~ 1

Author(s):

Yu Fang ◽

Dong Dong Yang ◽

Cai Yun Xiang ◽

Min Shi ◽

Huan Zhao ◽

...

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Doped Zno

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Magnetism from 2p states in K-doped ZnO monolayer: A density functional study

EPL (Europhysics Letters) ◽

10.1209/0295-5075/114/47012 ◽

2016 ◽

Vol 114 (4) ◽

pp. 47012 ◽

Cited By ~ 6

Author(s):

D. Q. Fang ◽

Y. Zhang ◽

S. L. Zhang

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Doped Zno

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A first-principle density functional study of metal doped ZnO buckyball structure for electronic applications

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/1120/1/012014 ◽

2021 ◽

Vol 1120 (1) ◽

pp. 012014

Author(s):

S Sharma ◽

A K Shrivastav ◽

A Oudhia ◽

M L Verma

Keyword(s):

Density Functional ◽

Functional Study ◽

First Principle ◽

Density Functional Study ◽

Doped Zno ◽

Metal Doped

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Excited-State Double Exchange in Manganese-Doped ZnO Quantum Dots: A Time-Dependent Density-Functional Study

The Journal of Physical Chemistry Letters ◽

10.1021/jz100402q ◽

2010 ◽

Vol 1 (13) ◽

pp. 1927-1931 ◽

Cited By ~ 16

Author(s):

Yong Feng ◽

Ekaterina Badaeva ◽

Daniel R. Gamelin ◽

Xiaosong Li

Keyword(s):

Quantum Dots ◽

Excited State ◽

Density Functional ◽

Double Exchange ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

Doped Zno ◽

Zno Quantum Dots ◽

Dependent Density

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Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Cited By ~ 2

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Cited By ~ 51

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

3D Elements

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