Ionic Species in Pulse Radiolysis of Supercritical Carbon Dioxide. 2. Ab Initio Studies on the Structure and Optical Properties of (CO2)n+, (CO2)2-, and CO3-Ions

Ilya A. Shkrob

doi:10.1021/jp0214918

Ionic Species in Pulse Radiolysis of Supercritical Carbon Dioxide. 2. Ab Initio Studies on the Structure and Optical Properties of (CO2)n+, (CO2)2-, and CO3-Ions

The Journal of Physical Chemistry A ◽

10.1021/jp0214918 ◽

2002 ◽

Vol 106 (49) ◽

pp. 11871-11881 ◽

Cited By ~ 15

Author(s):

Ilya A. Shkrob

Keyword(s):

Carbon Dioxide ◽

Optical Properties ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Pulse Radiolysis ◽

Ionic Species ◽

Supercritical Carbon

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Evolution of Intermolecular Structure and Dynamics in Supercritical Carbon Dioxide with Pressure: An ab Initio Molecular Dynamics Study

The Journal of Physical Chemistry B ◽

10.1021/jp065679t ◽

2007 ◽

Vol 111 (2) ◽

pp. 387-392 ◽

Cited By ~ 44

Author(s):

Moumita Saharay ◽

Sundaram Balasubramanian

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Structure And Dynamics ◽

Supercritical Carbon

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Optical properties of europium(III) β-diketonate/polymer-doped systems using supercritical carbon dioxide

Journal of Luminescence ◽

10.1016/j.jlumin.2012.08.024 ◽

2013 ◽

Vol 134 ◽

pp. 339-344 ◽

Cited By ~ 12

Author(s):

V.I. Gerasimova ◽

A.A. Antoshkov ◽

Yu.S. Zavorotny ◽

A.O. Rybaltovskii ◽

D.A. Lemenovskii

Keyword(s):

Carbon Dioxide ◽

Optical Properties ◽

Supercritical Carbon Dioxide ◽

Supercritical Carbon

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Ab initio molecular-dynamics study of supercritical carbon dioxide

The Journal of Chemical Physics ◽

10.1063/1.1701838 ◽

2004 ◽

Vol 120 (20) ◽

pp. 9694-9702 ◽

Cited By ~ 51

Author(s):

Moumita Saharay ◽

Sundaram Balasubramanian

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Supercritical Carbon

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Ab initio molecular dynamics investigations of structural, electronic and dynamical properties of water in supercritical carbon dioxide

Indian Journal of Physics ◽

10.1007/s12648-009-0001-7 ◽

2009 ◽

Vol 83 (1) ◽

pp. 13-29 ◽

Cited By ~ 11

Author(s):

Moumita Saharay ◽

Sundaram Balasubramanian

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Dynamical Properties ◽

Supercritical Carbon

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Ab Initio Interaction Potentials for Simulations of Dimethylnitramine Solutions in Supercritical Carbon Dioxide with Cosolvents

The Journal of Physical Chemistry A ◽

10.1021/jp991212p ◽

1999 ◽

Vol 103 (36) ◽

pp. 7322-7340 ◽

Cited By ~ 57

Author(s):

Robert Bukowski ◽

Krzysztof Szalewicz ◽

Cary F. Chabalowski

Keyword(s):

Carbon Dioxide ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Interaction Potentials ◽

Supercritical Carbon

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Molecular dynamics simulation of supercritical carbon dioxide fluid with the model potential from ab initio molecular orbital calculations

Chemical Physics Letters ◽

10.1016/0009-2614(96)00397-1 ◽

1996 ◽

Vol 255 (4-6) ◽

pp. 347-349 ◽

Cited By ~ 24

Author(s):

Seiji Tsuzuki ◽

Tadafumi Uchimaru ◽

Masuhiro Mikami ◽

Kazutoshi Tanabe ◽

Takeshi Sako ◽

...

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Molecular Orbital ◽

Model Potential ◽

Dynamics Simulation ◽

Molecular Orbital Calculations ◽

Supercritical Carbon

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Electron Donor−Acceptor Interactions in Ethanol−CO2Mixtures: An Ab Initio Molecular Dynamics Study of Supercritical Carbon Dioxide†

The Journal of Physical Chemistry B ◽

10.1021/jp053839f ◽

2006 ◽

Vol 110 (8) ◽

pp. 3782-3790 ◽

Cited By ~ 67

Author(s):

Moumita Saharay ◽

Sundaram Balasubramanian

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Electron Donor ◽

Ab Initio Molecular Dynamics ◽

Donor Acceptor ◽

Supercritical Carbon

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Optical properties of Eu(fod)3-doped polymers using supercritical carbon dioxide

Journal of Luminescence ◽

10.1016/j.jlumin.2009.01.018 ◽

2009 ◽

Vol 129 (10) ◽

pp. 1115-1119 ◽

Cited By ~ 11

Author(s):

V.I. Gerasimova ◽

Yu.S. Zavorotny ◽

A.O. Rybaltovskii ◽

A.Yu. Chebrova ◽

N.L. Semenova ◽

...

Keyword(s):

Carbon Dioxide ◽

Optical Properties ◽

Supercritical Carbon Dioxide ◽

Doped Polymers ◽

Supercritical Carbon

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Ab initio molecular dynamics study of supercritical carbon dioxide including dispersion corrections

The Journal of Chemical Physics ◽

10.1063/1.3245962 ◽

2009 ◽

Vol 131 (14) ◽

pp. 144506 ◽

Cited By ~ 23

Author(s):

Sundaram Balasubramanian ◽

Axel Kohlmeyer ◽

Michael L. Klein

Keyword(s):

Carbon Dioxide ◽

Molecular Dynamics ◽

Supercritical Carbon Dioxide ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Supercritical Carbon

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Computer simulation on supercritical carbon dioxide fluid a potential model for the benzene-carbon dioxide system from ab initio calculations

Fluid Phase Equilibria ◽

10.1016/0378-3812(94)02662-k ◽

1995 ◽

Vol 104 ◽

pp. 375-390 ◽

Cited By ~ 20

Author(s):

Jun-Wei Shen ◽

K.B. Domański ◽

Osamu Kitao ◽

Koichiro Nakanishi

Keyword(s):

Carbon Dioxide ◽

Computer Simulation ◽

Supercritical Carbon Dioxide ◽

Ab Initio Calculations ◽

Ab Initio ◽

Potential Model ◽

Supercritical Carbon

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