DFT study of water adsorption on lignite molecule surface

Journal of Molecular Modeling ◽

10.1007/s00894-016-3194-7 ◽

2017 ◽

Vol 23 (1) ◽

Author(s):

Zhengyang Gao ◽

Yi Ding ◽

Weijie Yang ◽

Wentao Han

Keyword(s):

Water Adsorption ◽

Dft Study ◽

Molecule Surface

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Water adsorption on a copper formate paddlewheel model of CuBTC: A comparative MP2 and DFT study

Chemical Physics Letters ◽

10.1016/j.cplett.2013.09.049 ◽

2013 ◽

Vol 587 ◽

pp. 7-13 ◽

Author(s):

Jordi Toda ◽

Michael Fischer ◽

Miguel Jorge ◽

José R.B. Gomes

Keyword(s):

Water Adsorption ◽

Dft Study ◽

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DFT Study of Water Adsorption and Decomposition on a Ga-Rich GaP(001)(2×4) Surface

The Journal of Physical Chemistry C ◽

10.1021/jp3041555 ◽

2012 ◽

Vol 116 (33) ◽

pp. 17604-17612 ◽

Author(s):

Seokmin Jeon ◽

Hyungjun Kim ◽

William A. Goddard ◽

Harry A. Atwater

Keyword(s):

Water Adsorption ◽

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Periodic DFT study of water adsorption on m-WO3(001), m-WO3(100), h-WO3(001) and h-WO3(100). Role of hydroxyl groups on the stability of polar hexagonal surfaces

Surface Science ◽

10.1016/j.susc.2019.121558 ◽

2020 ◽

Vol 694 ◽

pp. 121558 ◽

Author(s):

Oscar Hurtado-Aular ◽

Alba B. Vidal ◽

Aníbal Sierraalta ◽

Rafael Añez

Keyword(s):

Water Adsorption ◽

Dft Study ◽

Hydroxyl Groups ◽

The Stability ◽

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An ONIOM and DFT study of water adsorption on rutile TiO2 (110) cluster

International Journal of Quantum Chemistry ◽

10.1002/qua.22400 ◽

2010 ◽

Vol 111 (1) ◽

pp. 174-181 ◽

Author(s):

Rezan Erdogan ◽

Mehmet Ferdi Fellah ◽

Isik Onal

Keyword(s):

Water Adsorption ◽

Dft Study ◽

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DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: I. Molecule–Surface and Cl–Surface Bonding

Metals ◽

10.3390/met8050310 ◽

2018 ◽

Vol 8 (5) ◽

pp. 310 ◽

Author(s):

Dunja Gustinčič ◽

Anton Kokalj

Keyword(s):

Corrosion Inhibitors ◽

Dft Study ◽

Copper Surfaces ◽

Surface Bonding ◽

Molecule Surface

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A relativistic DFT study of water adsorption on δ-plutonium (111) surface

Chemical Physics Letters ◽

10.1016/j.cplett.2009.01.055 ◽

2009 ◽

Vol 470 (4-6) ◽

pp. 233-239 ◽

Author(s):

Raymond Atta-Fynn ◽

Asok K. Ray

Keyword(s):

Water Adsorption ◽

Dft Study ◽

Relativistic Dft

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Water adsorption on α-V2O5 surface and absorption in V2O5∙nH2O xerogel: DFT study of electronic structure

Surface Science ◽

10.1016/j.susc.2017.08.022 ◽

2017 ◽

Vol 666 ◽

pp. 76-83 ◽

Author(s):

Vitaly V. Porsev ◽

Andrei V. Bandura ◽

Robert A. Evarestov

Keyword(s):

Electronic Structure ◽

Water Adsorption ◽

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A DFT study of water adsorption on rutile TiO2 (110) surface: The effects of surface steps

The Journal of Chemical Physics ◽

10.1063/1.4958969 ◽

2016 ◽

Vol 145 (4) ◽

pp. 044702 ◽

Author(s):

Ting Zheng ◽

Chunya Wu ◽

Mingjun Chen ◽

Yu Zhang ◽

Peter T. Cummings

Keyword(s):

Water Adsorption ◽

Dft Study ◽

Rutile Tio2 ◽

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Comparison of Multilayer Water Adsorption on the Hydrophobic Galena (PbS) and Hydrophilic Pyrite (FeS2) Surfaces: A DFT Study

The Journal of Physical Chemistry C ◽

10.1021/jp5000478 ◽

2014 ◽

Vol 118 (22) ◽

pp. 11657-11665 ◽

Author(s):

Jianhua Chen ◽

Xianhao Long ◽

Ye Chen

Keyword(s):

Water Adsorption ◽

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DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

10.3390/ecsoc-13-00147 ◽

2009 ◽

Author(s):

Manuel Fernández-Gómez ◽

Amparo Navarro ◽

MªPaz Fernández-Liencres ◽

Mónica Moral ◽

José Manuel Granadino-Roldán ◽

...

Keyword(s):

Electronic Properties ◽

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