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Title: Nearly Equivalent Inter- and Intramolecular Hydrogen Bonding in 1,3,5-Triamino-2,4,6-trinitrobenzene at High Pressure

Journal Article · · Journal of Physical Chemistry. C
DOI:https://doi.org/10.1021/jp205920n· OSTI ID:1226974
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Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC52-07NA27344
OSTI ID:
1226974
Report Number(s):
LLNL-JRNL-508473
Journal Information:
Journal of Physical Chemistry. C, Vol. 116, Issue 3; ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (29)

Polymerization of Formic Acid under High Pressure journal February 2005
New phases of hydrogen-bonded systems at extreme conditions journal October 2007
Bonding in the Superionic Phase of Water journal May 2005
First principles simulation of a superionic phase of hydrogen fluoride (HF) at high pressures and temperatures journal July 2006
Dilution and polydispersity in branched polymers journal January 1984
The insensitive high explosive triaminotrinitrobenzene (TATB): Development and characterization, 1888 to 1994 report August 1995
The crystal structure of 1,3,5-triamino-2,4,6-trinitrobenzene journal May 1965
Recrystallization and solubility of 1,3,5-triamino-2,4,6-trinitrobenzene in dimethyl sulfoxide journal April 1996
Growth of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) I. Anisotropic thermal expansion journal March 1979
Internal Rotation in Energetic Systems:  TATB journal July 2001
Internal Rotation of Amino and Nitro Groups in TATB:  MP2 Versus DFT (B3LYP) journal September 2002
Ab initio based force field and molecular dynamics simulations of crystalline TATB journal April 2004
Molecular interactions of TATB clusters journal June 2003
Hydrostatic Compression Curve for Triamino-Trinitrobenzene Determined to 13.0 GPa with Powder X-Ray Diffraction journal August 2008
High-pressure Raman scattering and inelastic neutron scattering studies of triaminotrinitrobenzene journal November 1991
Single-pulse Raman scattering study of triaminotrinitrobenzene under shock compression journal October 1988
High-Pressure Far- and Mid-Infrared Study of 1,3,5-Triamino-2,4,6-trinitrobenzene journal August 2009
Ab Initio Study of Compressed 1,3,5,7-Tetranitro-1,3,5,7-tetraazacyclooctane (HMX), Cyclotrimethylenetrinitramine (RDX), 2,4,6,8,10,12-Hexanitrohexaazaisowurzitane (CL-20), 2,4,6-Trinitro-1,3,5-benzenetriamine (TATB), and Pentaerythritol Tetranitrate (PETN) journal February 2007
High-pressure behavior of TATB crystal by density functional theory journal July 2007
Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D) journal March 2010
Hydrostatic and uniaxial compression studies of 1,3,5-triamino- 2,4,6-trinitrobenzene using density functional theory with van der Waals correction journal June 2010
Electronic structure of solid 1,3,5-triamino-2,4,6-trinitrobenzene under uniaxial compression: Possible role of pressure-induced metallization in energetic materials journal June 2003
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal February 1997
Electronic structure of solid nitromethane: Effects of high pressure and molecular vacancies journal July 2002
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal April 1990
An ab Initio Study of Solid Nitromethane, HMX, RDX, and CL20:  Successes and Failures of DFT journal September 2004
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Finite Elastic Strain of Cubic Crystals journal June 1947
Hydrogen-Bond Acceptor Properties of Nitro-O Atoms: A Combined Crystallographic Database and Ab Initio Molecular Orbital Study journal December 1997

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