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 ◽

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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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 ◽

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 ◽

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) ◽

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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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 ◽

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 ◽

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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Novel fluorescent antifolates that target folate receptors α and β: Molecular dynamics and density functional theory study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2018.07.011 ◽

2018 ◽

Vol 85 ◽

pp. 40-47 ◽

Author(s):

Cuihong Wang ◽

Yue Jiang ◽

Meiling Zhang ◽

Xuening Fei ◽

Yingchun Gu

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Folate Receptors

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Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study

Fuel ◽

10.1016/j.fuel.2020.117885 ◽

2020 ◽

Vol 275 ◽

pp. 117885 ◽

Author(s):

Liyong Xin ◽

Chao Liu ◽

Yang Liu ◽

Erguang Huo ◽

Qibin Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Thermal Decomposition ◽

Density Functional ◽

Decomposition Mechanism ◽

Thermal Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory

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The role of solvent in the self-assembly of m-aminobenzoic acid: a density functional theory and molecular dynamics study

CrystEngComm ◽

10.1039/c6ce00130k ◽

2016 ◽

Vol 18 (16) ◽

pp. 2937-2948 ◽

Author(s):

Etienne Gaines ◽

Krina Maisuria ◽

Devis Di Tommaso

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Self Assembly ◽

Density Functional ◽

The Self ◽

Aminobenzoic Acid ◽

Functional Theory ◽

Role Of Solvent

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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 ◽

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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