Atom Equivalent Energies for the Rapid Estimation of the Heat of Formation of Explosive Molecules from Density Functional Tight Binding Theory-Reference-Cited by-同舟云学术

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Atom Equivalent Energies for the Rapid Estimation of the Heat of Formation of Explosive Molecules from Density Functional Tight Binding Theory

Published:2021-07-12 Issue:7 Volume:61 Page:3337-3347
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Cawkwell Marc J.¹^ORCID,Burch Alexandra C.¹,Ferreira Suyana R.¹,Lease Nicholas¹^ORCID,Manner Virginia W.¹^ORCID

Affiliation:

1. Los Alamos National Laboratory, Mail Stop B221 Los Alamos, New Mexico 87545, United States

Funder

Los Alamos National Laboratory

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00312

Reference64 articles.

1. Calculation of the Detonation Properties of Solid Explosives with the Kistiakowsky‐Wilson Equation of State

2. Chemistry of Detonations. I. A Simple Method for Calculating Detonation Properties of C–H–N–O Explosives

3. Enthalpies of formation and calculated detonation properties of some thermally stable explosives

4. How Energetic are cyclo ‐Pentazolates?

5. Sensitivity of Energetic Materials: Theoretical Relationships to Detonation Performance and Molecular Structure

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1. An Integrated Experimental and Modeling Approach for Assessing High-Temperature Decomposition Kinetics of Explosives;Journal of the American Chemical Society;2024-09-11

2. Using small database and energy descriptors to predict molecular thermodynamic energies through mediated learning models;Chemical Engineering Journal;2024-05

3. Surface Studies of β-1,3,5,7-Tetranitro-1,3,5,7-Tetrazoctane and Pentaerythritol Tetranitrate from Density Functional Tight-Binding Calculations and Implications on Crystal Shape;Crystal Growth & Design;2024-04-18

4. Predicting the enthalpy of formation of energetic molecules via conventional machine learning and GNN;Physical Chemistry Chemical Physics;2024

5. Chemical Descriptors for a Large-Scale Study on Drop-Weight Impact Sensitivity of High Explosives;Journal of Chemical Information and Modeling;2023-01-25

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