Accurate Thermochemical Properties for Energetic Materials Applications. I. Heats of Formation of Nitrogen-Containing Heterocycles and Energetic Precursor Molecules from Electronic Structure Theory

Keith E. Gutowski; Robin D. Rogers; David A. Dixon

doi:10.1021/jp0643698

Accurate Thermochemical Properties for Energetic Materials Applications. I. Heats of Formation of Nitrogen-Containing Heterocycles and Energetic Precursor Molecules from Electronic Structure Theory

The Journal of Physical Chemistry A ◽

10.1021/jp0643698 ◽

2006 ◽

Vol 110 (42) ◽

pp. 11890-11897 ◽

Cited By ~ 62

Author(s):

Keith E. Gutowski ◽

Robin D. Rogers ◽

David A. Dixon

Keyword(s):

Electronic Structure ◽

Energetic Materials ◽

Electronic Structure Theory ◽

Heats Of Formation ◽

Structure Theory ◽

Thermochemical Properties ◽

Precursor Molecules

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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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INTERPLAY OF THERMAL ANALYSIS AND PREDICTIVE ELECTRONIC STRUCTURE THEORY IN THE STUDY OF SOLID-STATE THERMOCHEMISTRY AND PHASE TRANSITIONS OF ENERGETIC MATERIALS

Chemistry of nitro compounds and related nitrogen-oxygen systems ◽

10.29003/m725.aks-2019/73-75 ◽

2019 ◽

Author(s):

Nikita Muravyev ◽

Vitaly Kiselev ◽

Konstantin Monogarov ◽

Dmitry Meerov ◽

Igor Melnikov ◽

...

Keyword(s):

Thermal Analysis ◽

Electronic Structure ◽

Phase Transitions ◽

Solid State ◽

Energetic Materials ◽

Electronic Structure Theory ◽

Structure Theory

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Berry Phases in Electronic Structure Theory

10.1017/9781316662205 ◽

2018 ◽

Cited By ~ 81

Author(s):

David Vanderbilt

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Berry Phases

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ChemInform Abstract: Direct Chemical Dynamics Simulations: Coupling of Classical and Quasiclassical Trajectories with Electronic Structure Theory

ChemInform ◽

10.1002/chin.201348274 ◽

2013 ◽

Vol 44 (48) ◽

pp. no-no

Author(s):

Manikandan Paranjothy ◽

Rui Sun ◽

Yu Zhuang ◽

William L. Hase

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Chemical Dynamics ◽

Quasiclassical Trajectories ◽

Dynamics Simulations

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A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory

Journal of Computational Chemistry ◽

10.1002/jcc.23935 ◽

2015 ◽

Vol 36 (18) ◽

pp. 1390-1398 ◽

Cited By ~ 5

Author(s):

Alexander K. H. Weiss ◽

Christian Ochsenfeld

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Boys Function

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Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

Chemical Reviews ◽

10.1021/acs.chemrev.5b00648 ◽

2016 ◽

Vol 116 (9) ◽

pp. 5567-5613 ◽

Cited By ~ 172

Author(s):

Gregory J. O. Beran

Keyword(s):

Electronic Structure ◽

Molecular Crystals ◽

Electronic Structure Theory ◽

Structure Theory

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Occupation probabilities as variables in electronic structure theory: cooper pairing, OP-NSOFT-Cs,t, and the homogeneous electron liquid

The European Physical Journal B ◽

10.1140/epjb/e2018-90242-2 ◽

2018 ◽

Vol 91 (10) ◽

Cited By ~ 1

Author(s):

Ralph Gebauer ◽

Morrel H. Cohen ◽

Roberto Car

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Cooper Pairing

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Electronic structure theory for small metallic particles

Heterogeneous Atmospheric Chemistry - Geophysical Monograph Series ◽

10.1029/gm026p0077 ◽

1982 ◽

pp. 77-86

Author(s):

R. P. Messmer

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Metallic Particles

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The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

Computer Physics Communications ◽

10.1016/j.cpc.2013.11.011 ◽

2014 ◽

Vol 185 (3) ◽

pp. 1074-1080 ◽

Cited By ~ 59

Author(s):

Upakarasamy Lourderaj ◽

Rui Sun ◽

Swapnil C. Kohale ◽

George L. Barnes ◽

Wibe A. de Jong ◽

...

Keyword(s):

Electronic Structure ◽

Software Package ◽

Electronic Structure Theory ◽

Structure Theory ◽

Chemical Dynamics ◽

Tight Coupling ◽

Dynamics Simulations

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On the use of many-body perturbation theory and quantum-electrodynamics in molecular electronic structure theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00477-8 ◽

2001 ◽

Vol 547 (1-3) ◽

pp. 279-291 ◽

Cited By ~ 12

Author(s):

S. Wilson

Keyword(s):

Perturbation Theory ◽

Electronic Structure ◽

Quantum Electrodynamics ◽

Electronic Structure Theory ◽

Structure Theory ◽

Many Body ◽

Molecular Electronic ◽

Many Body Perturbation Theory ◽

Molecular Electronic Structure

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