Insight into the molecular dynamics of guest cations confined in deformable azido coordination frameworks

The guest molecular dynamics confined in deformable azido coordination frameworks are revealed, one of which features unvaried/varied Ea during its two structural phase transitions.

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AB–INITIO MOLECULAR DYNAMICS SIMULATION OF STRUCTURAL PHASE TRANSITIONS

Progress in Computational Physics of Matter ◽

10.1142/9789814261319_0001 ◽

1995 ◽

pp. 1-42 ◽

Cited By ~ 1

Author(s):

PAOLO FOCHER ◽

GUIDO L. CHIAROTTI

Keyword(s):

Molecular Dynamics ◽

Phase Transitions ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Structural Phase ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Structural Phase Transitions

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Structural phase transitions in a MoWSe2 monolayer: Molecular dynamics simulations and variational autoencoder analysis

Physical Review B ◽

10.1103/physrevb.100.014108 ◽

2019 ◽

Vol 100 (1) ◽

Cited By ~ 1

Author(s):

Pankaj Rajak ◽

Aravind Krishnamoorthy ◽

Aiichiro Nakano ◽

Priya Vashishta ◽

Rajiv Kalia

Keyword(s):

Molecular Dynamics ◽

Phase Transitions ◽

Molecular Dynamics Simulations ◽

Structural Phase ◽

Structural Phase Transitions ◽

Variational Autoencoder ◽

Dynamics Simulations

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Molecular dynamics simulation of a model for (one-dimensional) structural phase transitions

10.2172/5068157 ◽

1975 ◽

Author(s):

T.R. Koehler ◽

A.R. Bishop ◽

J.A. Krumhansl ◽

J.R. Schrieffer

Keyword(s):

Molecular Dynamics ◽

Phase Transitions ◽

Molecular Dynamics Simulation ◽

Structural Phase ◽

Dynamics Simulation ◽

Structural Phase Transitions ◽

One Dimensional

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Molecular dynamics and structural phase transitions in KO2: An EPR investigation

Phase Transitions ◽

10.1080/01411599708220052 ◽

1997 ◽

Vol 60 (2) ◽

pp. 79-87 ◽

Cited By ~ 3

Author(s):

R. M. Kadam ◽

M D Sastry

Keyword(s):

Molecular Dynamics ◽

Phase Transitions ◽

Structural Phase ◽

Structural Phase Transitions

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Molecular-Dynamics Investigation of Structural Phase Transitions

Physical Review Letters ◽

10.1103/physrevlett.31.1254 ◽

1973 ◽

Vol 31 (20) ◽

pp. 1254-1258 ◽

Cited By ~ 130

Author(s):

T. Schneider ◽

E. Stoll

Keyword(s):

Molecular Dynamics ◽

Phase Transitions ◽

Structural Phase ◽

Structural Phase Transitions

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Pressure induced structural phase transitions of technologically significant mercurous chloride at room temperature: An account from first-principle DFT and Born–Oppenheimer molecular dynamics studies

Journal of Applied Physics ◽

10.1063/5.0068049 ◽

2021 ◽

Vol 130 (22) ◽

pp. 225103

Author(s):

Swarup Ghosh ◽

Joydeep Chowdhury

Keyword(s):

Molecular Dynamics ◽

Phase Transitions ◽

Room Temperature ◽

Structural Phase ◽

First Principle ◽

Structural Phase Transitions ◽

Mercurous Chloride

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Molecular-dynamics study of structural-phase transitions. I. One-component displacement models

Physical Review B ◽

10.1103/physrevb.13.1216 ◽

1976 ◽

Vol 13 (3) ◽

pp. 1216-1237 ◽

Cited By ~ 180

Author(s):

T. Schneider ◽

E. Stoll

Keyword(s):

Molecular Dynamics ◽

Phase Transitions ◽

Structural Phase ◽

Structural Phase Transitions ◽

Component Displacement

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Structural phase transitions and molecular dynamics in bornyl chloride

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)80071-6 ◽

1996 ◽

Vol 374 (1-3) ◽

pp. 155-159

Author(s):

K. Holderna-Natkaniec ◽

I. Natkaniec ◽

J. Wasicki

Keyword(s):

Molecular Dynamics ◽

Phase Transitions ◽

Structural Phase ◽

Structural Phase Transitions

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A molecular dynamics study of long-time correlations in a model of structural phase transitions-comparison with a mode-coupling approximation

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/3/36/012 ◽

1991 ◽

Vol 3 (36) ◽

pp. 7061-7067 ◽

Cited By ~ 7

Author(s):

S Flach ◽

J Siewert ◽

R Siems ◽

J Schreiber

Keyword(s):

Molecular Dynamics ◽

Phase Transitions ◽

Mode Coupling ◽

Structural Phase ◽

Structural Phase Transitions ◽

Time Correlations ◽

Coupling Approximation ◽

Long Time

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Bragg diffraction at structural phase transitions: a molecular dynamics study

Journal of Physics C Solid State Physics ◽

10.1088/0022-3719/19/32/008 ◽

1986 ◽

Vol 19 (32) ◽

pp. 6321-6338 ◽

Cited By ~ 2

Author(s):

S L Mair

Keyword(s):

Molecular Dynamics ◽

Phase Transitions ◽

Structural Phase ◽

Bragg Diffraction ◽

Structural Phase Transitions

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