(Q45731093)

15 December 2017

title

The ammonium nitrate and its mechanism of decomposition in the gas phase: a theoretical study and a DFT benchmark (English)

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15 December 2017

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2

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15 December 2017

Stefania Cagnina

1

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15 December 2017

Guillaume Fayet

series ordinal

3

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15 December 2017

Carlo Adamo

series ordinal

4

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15 December 2017

language of work or name

English

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publication date

22 May 2013

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Physical Chemistry Chemical Physics

15 December 2017

published in

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15 December 2017

volume

15

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15 December 2017

issue

26

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15 December 2017

page(s)

10849-10858

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Safety and security issues relating to low capacity storage of AN-based fertilizers.

15 December 2017

cites work

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https://api.crossref.org/works/10.1039%2FC3CP50368B

First lessons of the Toulouse ammonium nitrate disaster, 21st September 2001, AZF plant, France

21 January 2018

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Catalytic effects of inorganic acids on the decomposition of ammonium nitrate

21 January 2018

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Thermal decomposition of gaseous ammonium nitrate at low pressure: kinetic modeling of product formation and heterogeneous decomposition of nitric acid.

21 January 2018

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Oxidation mechanism of diethyl ether: a complex process for a simple molecule

21 January 2018

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Theoretical study of the decomposition reactions in substituted nitrobenzenes

21 January 2018

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A theoretical study of the decomposition mechanisms in substituted o-nitrotoluenes.

21 January 2018

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https://api.crossref.org/works/10.1039%2FC3CP50368B

Urea and urea nitrate decomposition pathways: a quantum chemistry study

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

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https://api.crossref.org/works/10.1039%2FC3CP50368B

A new mixing of Hartree–Fock and local density‐functional theories

21 January 2018

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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

21 January 2018

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From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

21 January 2018

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Development of density functionals for thermochemical kinetics

21 January 2018

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Systematic optimization of long-range corrected hybrid density functionals

21 January 2018

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Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

21 January 2018

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MP2 energy evaluation by direct methods

21 January 2018

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A fifth-order perturbation comparison of electron correlation theories

21 January 2018

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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

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Pi-stacked interactions in explosive crystals: buffers against external mechanical stimuli

21 January 2018

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https://api.crossref.org/works/10.1039%2FC3CP50368B

Thermal decomposition of hydrazines from reactive dynamics using the ReaxFF reactive force field.

21 January 2018

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Reaction kinetics of CO + HO(2) --> products: ab initio transition state theory study with master equation modeling

21 January 2018

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Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.

21 January 2018

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Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

21 January 2018

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP50368B

Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP50368B

Geometries and Vibrational Frequencies of Small Radicals: Performance of Coupled Cluster and More Approximate Methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC3CP50368B

21 January 2018

Identifiers

DOI

10.1039/C3CP50368B

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15 December 2017

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