Free Energies for Degradation Reactions of 1,2,3-Trichloropropane from ab Initio Electronic Structure Theory

Eric J. Bylaska; Kurt R. Glaesemann; Andrew R. Felmy; Monica Vasiliu; David A. Dixon; Paul G. Tratnyek

doi:10.1021/jp105726u

Free Energies for Degradation Reactions of 1,2,3-Trichloropropane from ab Initio Electronic Structure Theory

The Journal of Physical Chemistry A ◽

10.1021/jp105726u ◽

2010 ◽

Vol 114 (46) ◽

pp. 12269-12282 ◽

Cited By ~ 9

Author(s):

Eric J. Bylaska ◽

Kurt R. Glaesemann ◽

Andrew R. Felmy ◽

Monica Vasiliu ◽

David A. Dixon ◽

...

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Theory ◽

Structure Theory ◽

Free Energies ◽

Degradation Reactions ◽

Ab Initio Electronic Structure

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The Free Energies of Reactions of Chlorinated Methanes with Aqueous Monovalent Anions: Application of Ab Initio Electronic Structure Theory

The Journal of Physical Chemistry A ◽

10.1021/jp9923163 ◽

2000 ◽

Vol 104 (3) ◽

pp. 610-617 ◽

Cited By ~ 4

Author(s):

Eric J. Bylaska ◽

David A. Dixon ◽

Andrew R. Felmy

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Theory ◽

Structure Theory ◽

Free Energies ◽

Chlorinated Methanes ◽

Ab Initio Electronic Structure

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Thermodynamic Properties of Molecular Borane Phosphines, Alane Amines, and Phosphine Alanes and the [BH4-][PH4+], [AlH4-][NH4+], and [AlH4-][PH4+] Salts for Chemical Hydrogen Storage Systems from ab Initio Electronic Structure Theory

The Journal of Physical Chemistry A ◽

10.1021/jp054152y ◽

2005 ◽

Vol 109 (44) ◽

pp. 10138-10147 ◽

Cited By ~ 52

Author(s):

Daniel J. Grant ◽

David A. Dixon

Keyword(s):

Electronic Structure ◽

Thermodynamic Properties ◽

Hydrogen Storage ◽

Ab Initio ◽

Storage Systems ◽

Electronic Structure Theory ◽

Structure Theory ◽

Chemical Hydrogen Storage ◽

Ab Initio Electronic Structure

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The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4‘-Dichloro-diphenyl-trichloroethane from ab Initio Electronic Structure Theory

The Journal of Physical Chemistry A ◽

10.1021/jp0312316 ◽

2004 ◽

Vol 108 (27) ◽

pp. 5883-5893 ◽

Cited By ~ 7

Author(s):

Eric J. Bylaska ◽

David A. Dixon ◽

Andrew R. Felmy ◽

Edoardo Aprà ◽

Theresa L. Windus ◽

...

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Theory ◽

Structure Theory ◽

Dichloro Diphenyl Trichloroethane ◽

Hydrolysis Of ◽

Ab Initio Electronic Structure

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Thermodynamic Properties of Molecular Borane Amines and the [BH4-][NH4+] Salt for Chemical Hydrogen Storage Systems from ab initio Electronic Structure Theory.

ChemInform ◽

10.1002/chin.200538001 ◽

2005 ◽

Vol 36 (38) ◽

Author(s):

David A. Dixon ◽

Maciej Gutowski

Keyword(s):

Electronic Structure ◽

Thermodynamic Properties ◽

Hydrogen Storage ◽

Ab Initio ◽

Storage Systems ◽

Electronic Structure Theory ◽

Structure Theory ◽

Chemical Hydrogen Storage ◽

Ab Initio Electronic Structure

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One-Electron Reduction of Substituted Chlorinated Methanes As Determined from ab Initio Electronic Structure Theory

The Journal of Physical Chemistry A ◽

10.1021/jp021327k ◽

2002 ◽

Vol 106 (47) ◽

pp. 11581-11593 ◽

Cited By ~ 14

Author(s):

Eric J. Bylaska ◽

David A. Dixon ◽

Andrew R. Felmy ◽

Paul G. Tratnyek

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Theory ◽

Structure Theory ◽

Electron Reduction ◽

Chlorinated Methanes ◽

Ab Initio Electronic Structure

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An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure Theory

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b05801 ◽

2019 ◽

Vol 123 (39) ◽

pp. 8460-8475 ◽

Cited By ~ 5

Author(s):

Tosaporn Sattasathuchana ◽

Peng Xu ◽

Mark S. Gordon

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Solvent Effects ◽

Potential Method ◽

Electronic Structure Theory ◽

Structure Theory ◽

Effective Fragment Potential ◽

Explicit Solvent ◽

Ab Initio Electronic Structure

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Thermochemical Properties of HxNO Molecules and Ions from ab Initio Electronic Structure Theory

The Journal of Physical Chemistry A ◽

10.1021/jp054642q ◽

2006 ◽

Vol 110 (1) ◽

pp. 185-191 ◽

Cited By ~ 19

Author(s):

David A. Dixon ◽

Joseph S. Francisco ◽

Yuri Alexeev

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Theory ◽

Structure Theory ◽

Thermochemical Properties ◽

Ab Initio Electronic Structure

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Thermodynamic Properties of Molecular Borane Amines and the [BH4-][NH4+] Salt for Chemical Hydrogen Storage Systems from ab Initio Electronic Structure Theory

The Journal of Physical Chemistry A ◽

10.1021/jp0445627 ◽

2005 ◽

Vol 109 (23) ◽

pp. 5129-5135 ◽

Cited By ~ 133

Author(s):

David A. Dixon ◽

Maciej Gutowski

Keyword(s):

Electronic Structure ◽

Thermodynamic Properties ◽

Hydrogen Storage ◽

Ab Initio ◽

Storage Systems ◽

Electronic Structure Theory ◽

Structure Theory ◽

Chemical Hydrogen Storage ◽

Ab Initio Electronic Structure

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Gas-Phase Acidities of Tetrahedral Oxyacids from ab Initio Electronic Structure Theory

The Journal of Physical Chemistry A ◽

10.1021/jp993421f ◽

2000 ◽

Vol 104 (17) ◽

pp. 4051-4057 ◽

Cited By ~ 31

Author(s):

James R. Rustad ◽

David A. Dixon ◽

James D. Kubicki ◽

Andrew R. Felmy

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Gas Phase ◽

Electronic Structure Theory ◽

Structure Theory ◽

Ab Initio Electronic Structure

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Thermodynamic Properties of Molecular Borane Phosphines, Alane Amines, and Phosphine Alanes and the [BH4-][PH4+], [AlH4-][NH4+], and [AlH4-][PH4+] Salts for Chemical Hydrogen Storage Systems from ab initio Electronic Structure Theory.

ChemInform ◽

10.1002/chin.200605010 ◽

2006 ◽

Vol 37 (5) ◽

Author(s):

Daniel J. Grant ◽

David A. Dixon

Keyword(s):

Electronic Structure ◽

Thermodynamic Properties ◽

Hydrogen Storage ◽

Ab Initio ◽

Storage Systems ◽

Electronic Structure Theory ◽

Structure Theory ◽

Chemical Hydrogen Storage ◽

Ab Initio Electronic Structure

Download Full-text