Ab initiosolid-state heats of formation of molecular salts from ion packing and crystal modelling: application to ammonium crystals-Reference-Cited by-同舟云学术

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Ab initiosolid-state heats of formation of molecular salts from ion packing and crystal modelling: application to ammonium crystals

Published:2004-02-10 Issue:3 Volume:102 Page:253-258
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Beaucamp Sylvain,Bernand-Mantel Anne,Mathieu Didier,Agafonov Viatcheslav

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Link

http://www.tandfonline.com/doi/pdf/10.1080/00268970410001668499

Reference25 articles.

1. Important aspects of behaviour of organic energetic compounds: a review

2. A New Atom/Functional Group Volume Additivity Data Base for the Calculation of the Crystal Densities of C, H, N, O and F-Containing Compounds

3. Calculation of the crystal densities of molecular salts and hydrates using additive volumes for charged groups

4. Calculation of the energetic performances of explosives: prediction of the heat of formation

5. The Use of Quantum-Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals. Part II: The Lattice Energies of α- and β-Oxalic Acid (COOH)2

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1. Accurate machine learning models based on small dataset of energetic materials through spatial matrix featurization methods;Journal of Energy Chemistry;2021-12

2. Accurate or Fast Prediction of Solid-State Formation Enthalpies Using Standard Sublimation Enthalpies Derived From Geometrical Fragments;Industrial & Engineering Chemistry Research;2018-09-10

3. Simple Alternative to Neural Networks for Predicting Sublimation Enthalpies from Fragment Contributions;Industrial & Engineering Chemistry Research;2012-02-01

4. Formation Enthalpies of Ions: Routine Prediction Using Atom Equivalents;Journal of Chemical Theory and Computation;2010-06-16

5. MATEO: A software package for the molecular design of energetic materials;Journal of Hazardous Materials;2010-04-15

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