Interactions of Multiple Water Molecules with MIL-53(Al) and Understanding the Mechanism of Breathing: The DFT Study

Michael L. McKee; Alexander Samokhvalov

doi:10.1021/acs.jpcc.9b12031

Interactions of Multiple Water Molecules with MIL-53(Al) and Understanding the Mechanism of Breathing: The DFT Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b12031 ◽

2020 ◽

Vol 124 (17) ◽

pp. 9281-9288

Author(s):

Michael L. McKee ◽

Alexander Samokhvalov

Keyword(s):

Dft Study ◽

Water Molecules

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Adsorption of ethyl xanthate on ZnS(110) surface in the presence of water molecules: A DFT study

Applied Surface Science ◽

10.1016/j.apsusc.2016.02.094 ◽

2016 ◽

Vol 370 ◽

pp. 11-18 ◽

Cited By ~ 35

Author(s):

Xianhao Long ◽

Jianhua Chen ◽

Ye Chen

Keyword(s):

Dft Study ◽

Water Molecules ◽

Ethyl Xanthate

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Structure, Energetics and Vibrational Frequency Shifts of Water Molecules Confined Inside Single-walled Carbon Nanotubes：A DFT Study

Acta Chimica Sinica ◽

10.6023/a13121223 ◽

2014 ◽

Vol 72 (4) ◽

pp. 487 ◽

Cited By ~ 3

Author(s):

Xinhua Wang ◽

Li Feng ◽

Zexing Cao

Keyword(s):

Vibrational Frequency ◽

Dft Study ◽

Water Molecules ◽

Frequency Shifts ◽

Single Walled Carbon ◽

Vibrational Frequency Shifts

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DFT study of SDD and BX adsorption on sphalerite (1 1 0) surface in the absence and presence of water molecules

Applied Surface Science ◽

10.1016/j.apsusc.2018.04.194 ◽

2018 ◽

Vol 450 ◽

pp. 502-508 ◽

Cited By ~ 4

Author(s):

Jian Liu ◽

Yu Wang ◽

Deqiang Luo ◽

Yong Zeng ◽

Shuming Wen ◽

...

Keyword(s):

Dft Study ◽

Water Molecules

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Adsorption of nitrosamine conformers on the C24, B12N12, Be12O12 and Al12P12 nanocages and their conversion to nitrogen and water molecules: A DFT study

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2020.114506 ◽

2021 ◽

Vol 127 ◽

pp. 114506

Author(s):

Monrada Petchmark ◽

Vithaya Ruangpornvisuti

Keyword(s):

Dft Study ◽

Water Molecules

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The influence of water molecules on NdCl 3 ·3C 3 H 8 O in the properties: A DFT study

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.04.055 ◽

2017 ◽

Vol 1143 ◽

pp. 127-134 ◽

Cited By ~ 1

Author(s):

Na Li ◽

Fuquan Sun ◽

Jiaping Chen ◽

Kelu Li ◽

Shiyi Li ◽

...

Keyword(s):

Dft Study ◽

Water Molecules ◽

Influence Of Water

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A DFT study of the role of water in the rhodium-catalyzed hydrogenation of acetone

Chemical Communications ◽

10.1039/c6cc07875c ◽

2016 ◽

Vol 52 (96) ◽

pp. 13881-13884 ◽

Cited By ~ 13

Author(s):

Victor Polo ◽

Richard R. Schrock ◽

Luis A. Oro

Keyword(s):

Reductive Elimination ◽

Dft Study ◽

Water Molecules ◽

Acetone Hydrogenation

Acetone hydrogenation by [RhH2(PR3)2S2]+ catalysts involves hydride migration to the ketone and subsequent reductive elimination assisted by two water molecules.

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Influence of explicit water molecules on the charge migration dynamics of peptidomimetics: a DFT study

Theoretical Chemistry Accounts ◽

10.1007/s00214-020-02609-9 ◽

2020 ◽

Vol 139 (5) ◽

Author(s):

Sherin Joy ◽

Ganga Periyasamy

Keyword(s):

Dft Study ◽

Water Molecules ◽

Charge Migration ◽

Migration Dynamics ◽

Explicit Water

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The effect of water molecules on the thiol collector interaction on the galena (PbS) and sphalerite (ZnS) surfaces: A DFT study

Applied Surface Science ◽

10.1016/j.apsusc.2016.07.084 ◽

2016 ◽

Vol 389 ◽

pp. 103-111 ◽

Cited By ~ 35

Author(s):

Xianhao Long ◽

Ye Chen ◽

Jianhua Chen ◽

Zhenghe Xu ◽

Qingxia Liu ◽

...

Keyword(s):

Dft Study ◽

Water Molecules ◽

Effect Of Water

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Adducts of Arzanol with Explicit Water Molecules: An Ab Initio and DFT Study

Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics - Progress in Theoretical Chemistry and Physics ◽

10.1007/978-3-319-74582-4_16 ◽

2018 ◽

pp. 281-304

Author(s):

Liliana Mammino

Keyword(s):

Ab Initio ◽

Dft Study ◽

Water Molecules ◽

Explicit Water ◽

Ab Initio And Dft

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Generalized self-consistent reaction field theory in a multicenter-multipole ab-initio LCGO framework. I. Electronic properties of the water molecule in a Monte Carlo sample of liquid water molecules studied with standard basis sets

Journal de Chimie Physique ◽

10.1051/jcp/1990870875 ◽

1990 ◽

Vol 87 ◽

pp. 875-903 ◽

Cited By ~ 28

Author(s):

O Tapia ◽

F Colonna ◽

JG Angyan

Keyword(s):

Field Theory ◽

Monte Carlo ◽

Water Molecule ◽

Ab Initio ◽

Electronic Properties ◽

Liquid Water ◽

Basis Sets ◽

Water Molecules ◽

Reaction Field ◽

Self Consistent

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Interactions of Multiple Water Molecules with MIL-53(Al) and Understanding the Mechanism of Breathing: The DFT Study

Adsorption of ethyl xanthate on ZnS(110) surface in the presence of water molecules: A DFT study

Structure, Energetics and Vibrational Frequency Shifts of Water Molecules Confined Inside Single-walled Carbon Nanotubes：A DFT Study

DFT study of SDD and BX adsorption on sphalerite (1 1 0) surface in the absence and presence of water molecules

Adsorption of nitrosamine conformers on the C24, B12N12, Be12O12 and Al12P12 nanocages and their conversion to nitrogen and water molecules: A DFT study

The influence of water molecules on NdCl 3 ·3C 3 H 8 O in the properties: A DFT study

A DFT study of the role of water in the rhodium-catalyzed hydrogenation of acetone

Influence of explicit water molecules on the charge migration dynamics of peptidomimetics: a DFT study

The effect of water molecules on the thiol collector interaction on the galena (PbS) and sphalerite (ZnS) surfaces: A DFT study

Adducts of Arzanol with Explicit Water Molecules: An Ab Initio and DFT Study

Generalized self-consistent reaction field theory in a multicenter-multipole ab-initio LCGO framework. I. Electronic properties of the water molecule in a Monte Carlo sample of liquid water molecules studied with standard basis sets

DFT study of SDD and BX adsorption on sphalerite (1 1 0) surface in the absence and presence of water molecules