Density Functional Theory Study of Pyrophyllite and M-Montmorillonites (M = Li, Na, K, Mg, and Ca): Role of Dispersion Interactions

Vamsee K. Voora; W. A. Al-Saidi; Kenneth D. Jordan

doi:10.1021/jp201277f

Density Functional Theory Study of Pyrophyllite and M-Montmorillonites (M = Li, Na, K, Mg, and Ca): Role of Dispersion Interactions

The Journal of Physical Chemistry A ◽

10.1021/jp201277f ◽

2011 ◽

Vol 115 (34) ◽

pp. 9695-9703 ◽

Cited By ~ 47

Author(s):

Vamsee K. Voora ◽

W. A. Al-Saidi ◽

Kenneth D. Jordan

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Dispersion Interactions ◽

Functional Theory

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Density functional theory study of fullerene–carbene Lewis acid–base adducts: critical role of dispersion interactions

RSC Advances ◽

10.1039/c3ra41321g ◽

2013 ◽

Vol 3 (26) ◽

pp. 10177 ◽

Cited By ~ 5

Author(s):

Peng Jin ◽

Shigeru Nagase

Keyword(s):

Density Functional Theory ◽

Lewis Acid ◽

Density Functional ◽

Critical Role ◽

Density Functional Theory Study ◽

Dispersion Interactions ◽

Acid Base ◽

Functional Theory

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Density functional theory study of graphene adhesion on WX 2 (X = S and Se) monolayer: Role of atom vacancy and atomic reorganization defects

International Journal of Quantum Chemistry ◽

10.1002/qua.26871 ◽

2021 ◽

Author(s):

Akanksha Ashok Sangolkar ◽

Pooja ◽

Mohmmad Faizan ◽

Rubi Agrawal ◽

Ravinder Pawar

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Role of Ceria Addition in TixCe1–xO2 Adsorbents for Thiophene Adsorption

The Journal of Physical Chemistry C ◽

10.1021/jp2063996 ◽

2012 ◽

Vol 116 (5) ◽

pp. 3457-3466 ◽

Cited By ~ 21

Author(s):

Jiahua Guo ◽

Michael J. Janik ◽

Chunshan Song

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Pivotal Role of Water in Terminating Enzymatic Function: A Density Functional Theory Study of the Mechanism-Based Inactivation of Cytochromes P450

The Journal of Physical Chemistry B ◽

10.1021/jp302592d ◽

2012 ◽

Vol 116 (27) ◽

pp. 7787-7794 ◽

Cited By ~ 12

Author(s):

Hajime Hirao ◽

Zhi Hao Cheong ◽

Xiaoqing Wang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Cytochromes P450 ◽

Pivotal Role ◽

Density Functional Theory Study ◽

Functional Theory ◽

Enzymatic Function

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Density functional theory study of the role of benzylic hydrogen atoms in the antioxidant properties of lignans

Scientific Reports ◽

10.1038/s41598-018-30860-5 ◽

2018 ◽

Vol 8 (1) ◽

Cited By ~ 31

Author(s):

Quan V. Vo ◽

Pham Cam Nam ◽

Mai Van Bay ◽

Nguyen Minh Thong ◽

Nguyen Duc Cuong ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Antioxidant Properties ◽

Density Functional Theory Study ◽

Hydrogen Atoms ◽

Functional Theory

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The role of citric acid and ascorbic acid in morphology control of palladium nanocrystals: A molecular dynamics and density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2016.07.019 ◽

2016 ◽

Vol 659 ◽

pp. 159-163 ◽

Cited By ~ 5

Author(s):

Jeffrey Yue ◽

Zheng Du ◽

Minhua Shao

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ascorbic Acid ◽

Citric Acid ◽

Density Functional ◽

Morphology Control ◽

Density Functional Theory Study ◽

Functional Theory

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Role of the Support Effects on the Catalytic Activity of Gold Clusters: A Density Functional Theory Study

Catalysts ◽

10.3390/catal1010018 ◽

2011 ◽

Vol 1 (1) ◽

pp. 18-39 ◽

Cited By ~ 33

Author(s):

Min Gao ◽

Andrey Lyalin ◽

Tetsuya Taketsugu

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Density Functional ◽

Gold Clusters ◽

Density Functional Theory Study ◽

Functional Theory ◽

Support Effects

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Density Functional Theory Study of the Role of an Carbon–Oxygen Single Bond Group in the NO–Char Reaction

Energy & Fuels ◽

10.1021/acs.energyfuels.8b01124 ◽

2018 ◽

Vol 32 (7) ◽

pp. 7734-7744 ◽

Cited By ~ 7

Author(s):

Tong Zhao ◽

Wenli Song ◽

Chuigang Fan ◽

Songgeng Li ◽

Peter Glarborg ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Single Bond ◽

Density Functional Theory Study ◽

Functional Theory

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The role of catalysts in the decomposition of phenoxy compounds in coal: A density functional theory study

Applied Surface Science ◽

10.1016/j.apsusc.2017.09.170 ◽

2018 ◽

Vol 428 ◽

pp. 541-548 ◽

Cited By ~ 5

Author(s):

Jiang-Tao Liu ◽

Ming-Fei Wang ◽

Zhi-Hua Gao ◽

Zhi-Jun Zuo ◽

Wei Huang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study of the Interactions of Cl and α-Fe2O3 Surfaces: The Role of Cl in the Depassivation Process

ECS Meeting Abstracts ◽

10.1149/ma2018-01/14/1100 ◽

2018 ◽

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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