Python Group Additivity (pGrAdd) Software for Estimating Species Thermochemical Properties

Computer Physics Communications ◽

10.1016/j.cpc.2021.108277 ◽

2022 ◽

pp. 108277

Author(s):

Gerhard R. Wittreich ◽

Dionisios G. Vlachos

Keyword(s):

Group Additivity ◽

Thermochemical Properties

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Estimation of Gas-Phase Thermokinetic Parameters. Volume I. A Fortran Program for Computing the Thermochemical Properties of Complex Gas Molecules by the Method of Group Additivity. Book 2 - Appendixes

10.21236/ad0762614 ◽

1973 ◽

Author(s):

Maria Ramos Martinez

Keyword(s):

Gas Phase ◽

Fortran Program ◽

Thermokinetic Parameters ◽

Group Additivity ◽

Thermochemical Properties ◽

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Group additivity parameters for the estimation of thermochemical properties of gaseous and liquid nitriles

The Journal of Physical Chemistry ◽

10.1021/j100393a006 ◽

1982 ◽

Vol 86 (4) ◽

pp. 443-447 ◽

Author(s):

James Y. Chu ◽

Tam T. Nguyen ◽

Keith D. King

Keyword(s):

Group Additivity ◽

Thermochemical Properties

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Group Additivity for Estimating Thermochemical Properties of Furanic Compounds on Pd(111)

Industrial & Engineering Chemistry Research ◽

10.1021/ie502049a ◽

2014 ◽

Vol 53 (30) ◽

pp. 11929-11938 ◽

Author(s):

Vassili Vorotnikov ◽

Shengguang Wang ◽

Dionisios G. Vlachos

Keyword(s):

Group Additivity ◽

Thermochemical Properties ◽

Furanic Compounds

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ChemInform Abstract: GROUP ADDITIVITY PARAMETERS FOR THE ESTIMATION OF THERMOCHEMICAL PROPERTIES OF GASEOUS AND LIQUID NITRILES

Chemischer Informationsdienst ◽

10.1002/chin.198223088 ◽

1982 ◽

Vol 13 (23) ◽

Author(s):

J. Y. CHU ◽

T. T. NGUYEN ◽

K. D. KING

Keyword(s):

Group Additivity ◽

Thermochemical Properties ◽

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Combined Molecular Orbital and Group Additivity Approach for Modeling Thermochemical Properties: Application to Hydrazides

Journal of Chemical Information and Modeling ◽

10.1021/ci00019a029 ◽

1994 ◽

Vol 34 (3) ◽

pp. 671-675 ◽

Author(s):

Charles H. Reynolds

Keyword(s):

Molecular Orbital ◽

Group Additivity ◽

Thermochemical Properties

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Thermochemical Properties, Rotation Barriers, Bond Energies, and Group Additivity for Vinyl, Phenyl, Ethynyl, and Allyl Peroxides

The Journal of Physical Chemistry A ◽

10.1021/jp031067m ◽

2004 ◽

Vol 108 (40) ◽

pp. 8353-8366 ◽

Author(s):

Nadia Sebbar ◽

Joseph W. Bozzelli ◽

Henning Bockhorn

Keyword(s):

Group Additivity ◽

Thermochemical Properties ◽

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Thermochemical Properties: Enthalpy, Entropy, and Heat Capacity of C2–C3 Fluorinated Aldehydes. Radicals and Fluorocarbon Group Additivity

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b09065 ◽

2018 ◽

Vol 123 (3) ◽

pp. 650-665 ◽

Author(s):

Douglas L. Purnell ◽

Joseph W. Bozzelli

Keyword(s):

Heat Capacity ◽

Group Additivity ◽

Thermochemical Properties

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Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b07340 ◽

2017 ◽

Vol 121 (39) ◽

pp. 21510-21519 ◽

Author(s):

Geun Ho Gu ◽

Benjamin Schweitzer ◽

Carine Michel ◽

Stephan N. Steinmann ◽

Philippe Sautet ◽

...

Keyword(s):

Aqueous Phase ◽

Group Additivity ◽

Thermochemical Properties

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Extensive Theoretical Study of the Thermochemical Properties of Unsaturated Hydrocarbons and Allylic and Super-Allylic Radicals: The Development and Optimization of Group Additivity Values

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b02912 ◽

2018 ◽

Vol 122 (20) ◽

pp. 4736-4749 ◽

Author(s):

Yang Li ◽

Henry J. Curran

Keyword(s):

Theoretical Study ◽

Group Additivity ◽

Thermochemical Properties ◽

Unsaturated Hydrocarbons

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Adsorption of Acid, Ester, and Ether Functional Groups on Pt: Fast Prediction of Thermochemical Properties of Adsorbed Oxygenates via DFT-Based Group Additivity Methods

The Journal of Physical Chemistry C ◽

10.1021/jp2091413 ◽

2012 ◽

Vol 116 (2) ◽

pp. 1873-1886 ◽

Author(s):

M. Salciccioli ◽

S. M. Edie ◽

D. G. Vlachos

Keyword(s):

Functional Groups ◽

Group Additivity ◽

Thermochemical Properties ◽

Fast Prediction

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