Theoretical determination of anisotropic thermal conductivity for initially defect-free and defective TATB single crystals

Self-consistent modeling of the influence of texture on thermal expansion in polycrystalline TATB

(2014) D J Luscher et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Large thermal conductivity decrease in point defective Bi2Te3 bulk materials and superlattices

(2013) Konstantinos Termentzidis et al.   JOURNAL OF APPLIED PHYSICS

Theoretical determination of anisotropic thermal conductivity for crystalline 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

(2013) Matthew P. Kroonblawd et al.   JOURNAL OF CHEMICAL PHYSICS

Phonon-mediated thermal transport: Confronting theory and microscopic simulation with experiment

(2012) Aleksandr Chernatynskiy et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

How to Convert SPME to P3M: Influence Functions and Error Estimates

(2012) V. Ballenegger et al.   Journal of Chemical Theory and Computation

Thermal conductivity of defective graphene

(2012) Y.Y. Zhang et al.   PHYSICS LETTERS A

Thermal conductivity degradation induced by point defects in irradiated silicon carbide

(2011) Jean-Paul Crocombette et al.   APPLIED PHYSICS LETTERS

Non-equilibrium molecular dynamics simulation study of heat transport in hexahydro-1,3,5-trinitro-s-triazine (RDX)

(2011) Sergei Izvekov et al.   INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER

“Stubborn” triaminotrinitrobenzene: Unusually high chemical stability of a molecular solid to 150 GPa

(2011) Alistair J. Davidson et al.   JOURNAL OF CHEMICAL PHYSICS

Why is the crystal shape of TATB is so similar to its molecular shape? Understanding by only its root molecule

(2011) Chaoyang Zhang et al.   JOURNAL OF MOLECULAR MODELING

Hydrogen Bonding and Molecular Rearrangement in 1,3,5-Triamino-2,4,6-trinitrobenzene under Compression

(2011) Oscar U. Ojeda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2011) M. Riad Manaa et al.   Journal of Physical Chemistry C

Effects of vacancy defects on thermal conductivity in crystalline silicon: A nonequilibrium molecular dynamics study

(2011) Yongjin Lee et al.   PHYSICAL REVIEW B

Crystal State of 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB) Undergoing Thermal Cycling Process

(2010) Jie Sun et al.   Journal of Energetic Materials

A direct method to calculate thermal conductivity and its application in solid HMX

(2010) Y Long et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A molecular dynamics simulation study of crystalline 1,3,5-triamino-2,4,6-trinitrobenzene as a function of pressure and temperature

(2009) Dmitry Bedrov et al.   JOURNAL OF CHEMICAL PHYSICS

High-Pressure Far- and Mid-Infrared Study of 1,3,5-Triamino-2,4,6-trinitrobenzene

(2009) Michael Pravica et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrostatic Compression Curve for Triamino-Trinitrobenzene Determined to 13.0 GPa with Powder X-Ray Diffraction

(2008) Lewis L. Stevens et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS