Modeling and Analysis of the X-ray Powder Diffraction Structure of γ-Zirconium Phosphates Pillared with Butyl Chains through Molecular Dynamics Simulations

Giulio Alberti; Giuseppe M. Lombardo; Giuseppe C. Pappalardo; Riccardo Vivani

doi:10.1021/cm011156g

Modeling and Analysis of the X-ray Powder Diffraction Structure of γ-Zirconium Phosphates Pillared with Butyl Chains through Molecular Dynamics Simulations

Chemistry of Materials ◽

10.1021/cm011156g ◽

2002 ◽

Vol 14 (1) ◽

pp. 295-303 ◽

Cited By ~ 7

Author(s):

Giulio Alberti ◽

Giuseppe M. Lombardo ◽

Giuseppe C. Pappalardo ◽

Riccardo Vivani

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Powder Diffraction ◽

Modeling And Analysis ◽

X Ray ◽

Zirconium Phosphates ◽

Diffraction Structure ◽

Dynamics Simulations

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Thermal Effects on Mixed Metal (Zn/Al) Layered Double Hydroxides: Direct Modeling of the X-Ray Powder Diffraction Line Shape Through Molecular Dynamics Simulations

Chemistry of Materials ◽

10.1021/cm801053d ◽

2008 ◽

Vol 20 (17) ◽

pp. 5585-5592 ◽

Cited By ~ 48

Author(s):

Giuseppe M. Lombardo ◽

Giuseppe C. Pappalardo ◽

Ferdinando Costantino ◽

Umberto Costantino ◽

Michele Sisani

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Powder Diffraction ◽

Layered Double Hydroxides ◽

Line Shape ◽

Thermal Effects ◽

X Ray ◽

Direct Modeling ◽

Dynamics Simulations ◽

Double Hydroxides

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Elucidating the Breathing of the Metal–Organic Framework MIL-53(Sc) with ab Initio Molecular Dynamics Simulations and in Situ X-ray Powder Diffraction Experiments

Journal of the American Chemical Society ◽

10.1021/ja403453g ◽

2013 ◽

Vol 135 (42) ◽

pp. 15763-15773 ◽

Cited By ~ 129

Author(s):

Linjiang Chen ◽

John P. S. Mowat ◽

David Fairen-Jimenez ◽

Carole A. Morrison ◽

Stephen P. Thompson ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Powder Diffraction ◽

Metal Organic Framework ◽

Ab Initio Molecular Dynamics ◽

X Ray ◽

Metal Organic ◽

Dynamics Simulations

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Faculty Opinions recommendation of Mechanism of intracellular block of the KcsA K+ channel by tetrabutylammonium: insights from X-ray crystallography, electrophysiology and replica-exchange molecular dynamics simulations.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1048003.498039 ◽

2006 ◽

Author(s):

D Peter Tieleman

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Replica Exchange ◽

K Channel ◽

Replica Exchange Molecular Dynamics ◽

X Ray ◽

X Ray Crystallography ◽

Dynamics Simulations

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Interfacial Reactivity and Speciation Emerging from Na-Montmorillonite Interactions with Water and Formic Acid at 200 °C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements

ACS Earth and Space Chemistry ◽

10.1021/acsearthspacechem.0c00286 ◽

2021 ◽

Author(s):

Murali Gopal Muraleedharan ◽

Hassnain Asgar ◽

Seung Ho Hahn ◽

Nabankur Dasgupta ◽

Greeshma Gadikota ◽

...

Keyword(s):

Molecular Dynamics ◽

Infrared Spectroscopy ◽

Formic Acid ◽

Molecular Dynamics Simulations ◽

X Ray ◽

Reactive Molecular Dynamics ◽

X Ray Scattering ◽

Scattering Measurements ◽

Dynamics Simulations ◽

Interfacial Reactivity

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Gas-liquid interface influencing electronic structure of phenol based on molecular dynamics simulations and theoretical X-ray absorption spectroscopy

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.117378 ◽

2021 ◽

Vol 341 ◽

pp. 117378

Author(s):

Shaofeng Xu ◽

Petr Lukes

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Absorption Spectroscopy ◽

Liquid Interface ◽

X Ray ◽

Dynamics Simulations ◽

X Ray Absorption

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Quantitative interpretation of molecular dynamics simulations for X-ray photoelectron spectroscopy of aqueous solutions

The Journal of Chemical Physics ◽

10.1063/1.4947027 ◽

2016 ◽

Vol 144 (15) ◽

pp. 154704 ◽

Cited By ~ 22

Author(s):

Giorgia Olivieri ◽

Krista M. Parry ◽

Cedric J. Powell ◽

Douglas J. Tobias ◽

Matthew A. Brown

Keyword(s):

Molecular Dynamics ◽

Aqueous Solutions ◽

Molecular Dynamics Simulations ◽

Photoelectron Spectroscopy ◽

Quantitative Interpretation ◽

X Ray ◽

Dynamics Simulations

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Assessment of the validity of intermolecular potential models used in molecular dynamics simulations by extended x-ray absorption fine structure spectroscopy: A case study of Sr2+ in methanol solution

The Journal of Chemical Physics ◽

10.1063/1.476398 ◽

1998 ◽

Vol 108 (22) ◽

pp. 9487-9497 ◽

Cited By ~ 28

Author(s):

D. Roccatano ◽

H. J. C. Berendsen ◽

P. D’Angelo

Keyword(s):

Molecular Dynamics ◽

Fine Structure ◽

Molecular Dynamics Simulations ◽

Methanol Solution ◽

Intermolecular Potential ◽

Potential Models ◽

X Ray ◽

Dynamics Simulations ◽

X Ray Absorption

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Copper complexation and solubility in high-temperature hydrothermal fluids: A combined study by Raman, X-ray fluorescence, and X-ray absorption spectroscopies and ab initio molecular dynamics simulations

Chemical Geology ◽

10.1016/j.chemgeo.2018.07.018 ◽

2018 ◽

Vol 494 ◽

pp. 69-79 ◽

Cited By ~ 3

Author(s):

Christian Schmidt ◽

Anke Watenphul ◽

Sandro Jahn ◽

Ilona Schäpan ◽

Lea Scholten ◽

...

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Hydrothermal Fluids ◽

Ab Initio Molecular Dynamics ◽

X Ray ◽

Copper Complexation ◽

Dynamics Simulations ◽

X Ray Absorption

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What's shaking? Molecular-dynamics simulations of X-ray diffraction from crystalline proteins

Acta Crystallographica Section A Foundations and Advances ◽

10.1107/s0108767320098955 ◽

2020 ◽

Vol 76 (a1) ◽

pp. a104-a104

Author(s):

Michael Wall

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

X Ray Diffraction ◽

X Ray ◽

Dynamics Simulations

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Liquid Structure of 1-Propanol by Molecular Dynamics Simulations and X-Ray Scattering

Journal of Solution Chemistry ◽

10.1023/b:josl.0000043642.62263.69 ◽

2004 ◽

Vol 33 (6/7) ◽

pp. 797-809 ◽

Cited By ~ 31

Author(s):

Isao Akiyama ◽

Masaya Ogawa ◽

Keiichi Takase ◽

Toshiyuki Takamuku ◽

Toshio Yamaguchi ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Liquid Structure ◽

X Ray ◽

X Ray Scattering ◽

Dynamics Simulations ◽

Ray Scattering

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