A first principles molecular dynamics study of lithium atom solvation in binary liquid mixture of water and ammonia: Structural, electronic, and dynamical properties

The Journal of Chemical Physics ◽

10.1063/1.3511702 ◽

2011 ◽

Vol 134 (2) ◽

pp. 024519 ◽

Author(s):

Subha Pratihar ◽

Amalendu Chandra

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Lithium Atom ◽

Liquid Mixture ◽

Binary Liquid Mixture ◽

Binary Liquid ◽

Dynamical Properties ◽

First Principles Molecular Dynamics

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Thermal conductivity of a binary-liquid mixture studied by molecular dynamics with use of Lennard-Jones potentials

Physical Review A ◽

10.1103/physreva.35.3487 ◽

1987 ◽

Vol 35 (8) ◽

pp. 3487-3491 ◽

Author(s):

R. Vogelsang ◽

C. Hoheisel

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

Liquid Mixture ◽

Binary Liquid Mixture ◽

Binary Liquid ◽

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Molecular Dynamics Studies on the Partially Miscible Binary Liquid Mixture Methane/Tetrafluoromethane Based on Lennard-Jones (12-6) Potentials

Berichte der Bunsengesellschaft für physikalische Chemie ◽

10.1002/bbpc.19770810504 ◽

1977 ◽

Vol 81 (5) ◽

pp. 462-468 ◽

Author(s):

Claus Hoheisel

Keyword(s):

Molecular Dynamics ◽

Liquid Mixture ◽

Binary Liquid Mixture ◽

Binary Liquid ◽

Lennard Jones ◽

Partially Miscible

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Classical and First Principles Molecular Dynamics Simulations in Material Science: Application to Structural and Dynamical Properties of Free and Supported Clusters

Stability of Materials - NATO ASI Series ◽

10.1007/978-1-4613-0385-5_19 ◽

1996 ◽

pp. 295-324 ◽

Author(s):

Carlo Massobrio ◽

Philippe Blandin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Material Science ◽

Supported Clusters ◽

Dynamical Properties ◽

Science Application ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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First-Principles Molecular Dynamics Simulations of Silicate Melts: Structural and Dynamical Properties

Reviews in Mineralogy and Geochemistry ◽

10.2138/rmg.2010.71.17 ◽

2010 ◽

Vol 71 (1) ◽

pp. 355-389 ◽

Author(s):

B. B. Karki

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Silicate Melts ◽

Dynamical Properties ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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17. First-Principles Molecular Dynamics Simulations of Silicate Melts: Structural and Dynamical Properties

Theoretical and Computational Methods in Mineral Physics ◽

10.1515/9781501508448-019 ◽

2010 ◽

pp. 355-390 ◽

Author(s):

Bijaya B. Karki

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Silicate Melts ◽

Dynamical Properties ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics

The Journal of Chemical Physics ◽

10.1063/1.1908913 ◽

2005 ◽

Vol 122 (20) ◽

pp. 204510 ◽

Author(s):

P. H.-L. Sit ◽

Nicola Marzari

Keyword(s):

Molecular Dynamics ◽

Heavy Water ◽

First Principles ◽

Ambient Conditions ◽

Dynamical Properties ◽

First Principles Molecular Dynamics

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A first principles molecular dynamics study of excess electron and lithium atom solvation in water–ammonia mixed clusters: Structural, spectral, and dynamical behaviors of [(H2O)5NH3]− and Li(H2O)5NH3 at finite temperature

The Journal of Chemical Physics ◽

10.1063/1.3511701 ◽

2011 ◽

Vol 134 (3) ◽

pp. 034302 ◽

Author(s):

Subha Pratihar ◽

Amalendu Chandra

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Finite Temperature ◽

Lithium Atom ◽

Excess Electron ◽

Dynamical Behaviors ◽

Mixed Clusters ◽

First Principles Molecular Dynamics

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ChemInform Abstract: MOLECULAR DYNAMICS STUDIES ON THE PARTIALLY MISCIBLE BINARY LIQUID MIXTURE METHANE TETRAFLUOROMETHANE BASED ON LENNARD-JONES (12-6) POTENTIALS

Chemischer Informationsdienst ◽

10.1002/chin.197731065 ◽

1977 ◽

Vol 8 (31) ◽

pp. no-no

Author(s):

C. HOHEISEL

Keyword(s):

Molecular Dynamics ◽

Liquid Mixture ◽

Binary Liquid Mixture ◽

Binary Liquid ◽

Lennard Jones ◽

Partially Miscible

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Cation Siting and Dynamical Properties of Zeolite Offretite from First-Principles Molecular Dynamics

The Journal of Physical Chemistry B ◽

10.1021/jp971167q ◽

1997 ◽

Vol 101 (48) ◽

pp. 9932-9939 ◽

Author(s):

L. Campana ◽

A. Selloni ◽

J. Weber ◽

A. Goursot

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Dynamical Properties ◽

First Principles Molecular Dynamics

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Molecular dynamics simulation for the test of calibrated OPLS-AA force field for binary liquid mixture of tri-iso-amyl phosphate and n-dodecane

The Journal of Chemical Physics ◽

10.1063/1.5009900 ◽

2018 ◽

Vol 148 (7) ◽

pp. 074502 ◽

Author(s):

Arya Das ◽

Sk. Musharaf Ali

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Force Field ◽

Liquid Mixture ◽

Binary Liquid Mixture ◽

Dynamics Simulation ◽

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