Understanding the optical and bonding properties of hybrid metal-halide (C5H16NP)PbX4 (X= Cl, Br, I) perovskite: A density-functional theory study

Inorganic Chemistry Communications ◽

10.1016/j.inoche.2021.108721 ◽

2021 ◽

pp. 108721

Author(s):

Souhila Bouguima ◽

Tarik Ouahrani ◽

Amina Bouheddadj ◽

Maxime Le Roux ◽

Daniel Errandonea ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Metal Halide ◽

Density Functional Theory Study ◽

Functional Theory ◽

Bonding Properties

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Structural, Electronic, and Bonding Properties of Zeolite Sn-Beta: A Periodic Density Functional Theory Study

Chemistry - A European Journal ◽

10.1002/chem.200500487 ◽

2006 ◽

Vol 12 (2) ◽

pp. 518-523 ◽

Author(s):

Sharan Shetty ◽

Sourav Pal ◽

Dilip G. Kanhere ◽

Annick Goursot

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Bonding Properties

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A density functional theory study on the interfacial bonding properties of SiO2 ceramic and Ag(Ti) filler metal

Journal of Asian Ceramic Societies ◽

10.1080/21870764.2020.1769817 ◽

2020 ◽

Vol 8 (3) ◽

pp. 597-604

Author(s):

Zongyu She ◽

Runlin Li ◽

Weibing Guo ◽

Haitao Xue ◽

Xiaoming Zhang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Filler Metal ◽

Interfacial Bonding ◽

Density Functional Theory Study ◽

Functional Theory ◽

Bonding Properties

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CO2 Cleavage Reaction Driven by Alkylidyne Complexes of Group 6 Metals and Uranium: A Density Functional Theory Study on Energetics, Reaction Mechanism, and Structural/Bonding Properties

Inorganic Chemistry ◽

10.1021/acs.inorgchem.1c02654 ◽

2021 ◽

Author(s):

Hong-Xue Cai ◽

Dong-Mei Su ◽

Raza ullah shah Bacha ◽

Qing-Jiang Pan

Keyword(s):

Density Functional Theory ◽

Reaction Mechanism ◽

Density Functional ◽

Density Functional Theory Study ◽

Cleavage Reaction ◽

Functional Theory ◽

Structural Bonding ◽

Group 6 ◽

Bonding Properties

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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 ◽

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 ◽

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 ◽

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 ◽

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Nitrotyrosine adsorption on carbon nanotube: a density functional theory study

Indian Journal of Physics ◽

10.1007/s12648-013-0438-6 ◽

2014 ◽

Vol 88 (5) ◽

pp. 483-487 ◽

Author(s):

R. Majidi ◽

A. R. Karami

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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