Density Functional Theory Study on Polybenzimidazole with Sulfonic Acid Functional Group for PEMFC Applications

Textile Science and Engineering ◽

10.12772/tse.2015.52.137 ◽

2015 ◽

Vol 52 (3) ◽

pp. 137-142

Author(s):

Soonchul Kwon ◽

Seung Geol Lee

Keyword(s):

Density Functional Theory ◽

Sulfonic Acid ◽

Density Functional ◽

Functional Group ◽

Density Functional Theory Study ◽

Functional Theory ◽

Acid Functional Group

Download Full-text

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 ◽

Author(s):

Jong-Won Song ◽

Mark A. Watson ◽

Hideo Sekino ◽

Kimihiko Hirao

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Density Functional ◽

Nonlinear Optical ◽

Functional Group ◽

Nonlinear Optical Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

Download Full-text

Development of hydrophilicity on the proton exchange using sulfonic acid on PEEK in the presence of water: a density functional theory study

Theoretical Chemistry Accounts ◽

10.1007/s00214-017-2153-4 ◽

2017 ◽

Vol 136 (11) ◽

Author(s):

Taeyoon Kim ◽

Yongju Kwon ◽

Junbae Lee ◽

Dongwoo Lee ◽

Hyun Suk Shin ◽

...

Keyword(s):

Density Functional Theory ◽

Sulfonic Acid ◽

Density Functional ◽

Proton Exchange ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

Functional group induced excited state intramolecular proton transfer process in 4-amino-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester: a combined spectroscopic and density functional theory study

Photochemical & Photobiological Sciences ◽

10.1039/c3pp50010a ◽

2013 ◽

Vol 12 (9) ◽

pp. 1636 ◽

Author(s):

Sankar Jana ◽

Sasanka Dalapati ◽

Nikhil Guchhait

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Carboxylic Acid ◽

Density Functional ◽

Functional Group ◽

Acid Ethyl Ester ◽

Intramolecular Proton Transfer ◽

Density Functional Theory Study ◽

Functional Theory ◽

Proton Transfer Process

Download Full-text

Understanding the anchoring behavior of titanium carbide-based MXenes depending on the functional group in Li S batteries: A density functional theory study

Journal of Power Sources ◽

10.1016/j.jpowsour.2016.12.042 ◽

2017 ◽

Vol 342 ◽

pp. 64-69 ◽

Author(s):

Eun Seob Sim ◽

Gyu Seong Yi ◽

Minyeong Je ◽

Youngbin Lee ◽

Yong-Chae Chung

Keyword(s):

Density Functional Theory ◽

Titanium Carbide ◽

Density Functional ◽

Functional Group ◽

Density Functional Theory Study ◽

Functional Theory

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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 ◽

Download Full-text