X-ray and molecular dynamics study of liquid structure in pure methylchloromethane compounds ((CH3)4−nCCln)

2000 ◽  
Vol 112 (17) ◽  
pp. 7505-7517 ◽  
Author(s):  
R. Rey ◽  
L. C. Pardo ◽  
E. Llanta ◽  
K. Ando ◽  
D. O. López ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Liquid Structure ◽  
X Ray

Liquid Structure of 1-Ethyl-3-methylimidazolium Alkyl Sulfates by X-ray Scattering and Molecular Dynamics

2012 ◽  
Vol 116 (45) ◽  
pp. 13448-13458 ◽  
Author(s):  
Marina Macchiagodena ◽  
Fabio Ramondo ◽  
Alessandro Triolo ◽  
Lorenzo Gontrani ◽  
Ruggero Caminiti
Keyword(s):  
Molecular Dynamics ◽  
Liquid Structure ◽  
X Ray ◽  
X Ray Scattering ◽  
Alkyl Sulfates ◽  
Ray Scattering

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

2004 ◽  
Vol 33 (6/7) ◽  
pp. 797-809 ◽  
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

Correction to “Liquid Structure of 1-Ethyl-3-methylimidazolium Alkyl Sulfates by X-ray Scattering and Molecular Dynamics”

2012 ◽  
Vol 117 (1) ◽  
pp. 473-473 ◽  
Author(s):  
Marina Macchiagodena ◽  
Fabio Ramondo ◽  
Alessandro Triolo ◽  
Lorenzo Gontrani ◽  
Ruggero Caminiti
Keyword(s):  
Molecular Dynamics ◽  
Liquid Structure ◽  
X Ray ◽  
X Ray Scattering ◽  
Alkyl Sulfates ◽  
Ray Scattering

Liquid Structure of CO2–Reactive Aprotic Heterocyclic Anion Ionic Liquids from X-ray Scattering and Molecular Dynamics

2016 ◽  
Vol 120 (46) ◽  
pp. 11951-11960 ◽  
Author(s):  
Quintin R. Sheridan ◽  
Seungmin Oh ◽  
Oscar Morales-Collazo ◽  
Edward W. Castner ◽  
Joan F. Brennecke ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Liquid Structure ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics

2011 ◽  
Vol 134 (11) ◽  
pp. 114521 ◽  
Author(s):  
Marina Macchiagodena ◽  
Lorenzo Gontrani ◽  
Fabio Ramondo ◽  
Alessandro Triolo ◽  
Ruggero Caminiti
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Liquid Structure ◽  
Wide Angle ◽  
X Ray

Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

2020 ◽  
Author(s):  
Anuradha Pallipurath ◽  
Francesco Civati ◽  
Jonathan Skelton ◽  
Dean Keeble ◽  
Clare Crowley ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Structural Dynamics ◽  
First Principles ◽  
Pair Distribution Function ◽  
Function Analysis ◽  
Real Space ◽  
X Ray ◽  
Dynamics Modelling ◽  
Dynamics Simulations

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H<sub>2</sub>O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

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