First-principles calculations of the electronic, vibrational, and thermodynamic properties of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

Effects of boron doping on structural, electronic, elastic, and optical properties of energetic crystal 2,6-diamino-3,5-dinitropyrazine-1-oxide: a theoretical study using the first principles calculation and Hirshfeld surface analysis

(2020) Qiong Wu et al.   JOURNAL OF MOLECULAR MODELING

Application of a multi-channel in-situ infrared spectroscopy: The case of LLM-105

(2020) Qian Xiao et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

First-principle calculations of electronic, vibrational, and thermodynamic properties of 1,3-diamino-2,4,6-trinitrobenzene

(2019) Wei-Hong Liu et al.   JOURNAL OF MOLECULAR MODELING

Ranking the Drop-Weight Impact Sensitivity of Common Explosives Using Arrhenius Chemical Rates Computed from Quantum Molecular Dynamics Simulations

(2019) M. J. Cawkwell et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-Principles-Based Force Field for 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

(2019) Xian Wang et al.   ACS Omega

Electronic, optical and thermoelectric investigations of Zintl phase AE 3 AlAs 3 (AE = Sr, Ba): First-principles calculations

(2018) A. Bekhti-Siad et al.   CHINESE JOURNAL OF PHYSICS

Reversible Hydrogen Transfer as New Sensitivity Mechanism for Energetic Materials against External Stimuli: A Case of the Insensitive 2,6-Diamino-3,5-dinitropyrazine-1-oxide

(2018) Junke Wang et al.   Journal of Physical Chemistry C

Theoretical study of the phonon states and thermodynamic properties on surfaces of energetic material

(2018) Y. Long et al.   SURFACE SCIENCE

Pressure- and Temperature-Dependent Structural Stability of LLM-105 Crystal

(2018) Zilong Xu et al.   Journal of Physical Chemistry C

Hydrostatic pressure effects on the structural, elastic and thermodynamic properties of the complex transition metal hydrides A2OsH6 (A = Mg, Ca, Sr and Ba)

(2017) Z. Souadia et al.   HIGH PRESSURE RESEARCH

Structural, mechanical properties, and vibrational spectra of LLM-105 under high pressures from a first-principles study

(2017) He-Hou Zong et al.   JOURNAL OF MOLECULAR MODELING

Synthetic Studies of 2,6-Diamino-3,5-Dinitropyrazine- 1-Oxide (LLM-105) from Discovery to Multi-Kilogram Scale

(2017) Philip Pagoria et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

First principle study of mechanical stability and thermodynamic properties of anti-fluorite Li 2 O and Rb 2 O under pressure and temperature effect

(2016) Kada Bidai et al.   CHINESE JOURNAL OF PHYSICS

Structural, elastic, electronic and thermodynamic investigations of neptunium chalcogenides: First-principles calculations

(2016) A. Benkabou et al.   CHINESE JOURNAL OF PHYSICS

Structural, electronic, elastic and thermodynamic properties of XFe 4 P 12 (X = Tb and Dy) filled skutterudite using FP-LMTO method

(2016) Samir Mustapha Laoufi et al.   OPTIK

Structural, elastic, thermodynamic and electronic properties of LuX (X = N, Bi and Sb) compounds: first principles calculations

(2016) Mohammed Ameri et al.   PHASE TRANSITIONS

A Comparison of the Structure, Synthesis, and Properties of Insensitive Energetic Compounds

(2016) Philip Pagoria   PROPELLANTS EXPLOSIVES PYROTECHNICS

Characterisation of the impact response of energetic materials: observation of a low-level reaction in 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

(2016) David M. Williamson et al.   RSC Advances

The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations

(2015) Elissaios Stavrou et al.   JOURNAL OF CHEMICAL PHYSICS

The Temperature-Dependent Thermal Expansion of 2,6-Diamino-3,5-dinitropyrazine-1-oxide Effected by Hydrogen Bond Network Relaxation

(2015) Jingyou Li et al.   Journal of Energetic Materials

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Advances in High Energy Materials

(2014) U. Nair et al.   DEFENCE SCIENCE JOURNAL

First-principles high-pressure unreacted equation of state and heat of formation of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105)

(2014) M. Riad Manaa et al.   JOURNAL OF CHEMICAL PHYSICS

Preparation and Properties of Submicrometer-Sized LLM-105 via Spray-Crystallization Method

(2014) Juan Zhang et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

Studies on crystal growth, vibrational, optical, thermal and dielectric properties of new organic nonlinear optical crystal: Bis (2,3-dimethoxy-10-oxostrychnidinium) phthalate nonahydrate single crystal

(2014) P. Krishnan et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

First-principles study of the structural transformation, electronic structure, and optical properties of crystalline 2,6-diamino-3,5-dinitropyrazine-1-oxide under high pressure

(2013) Qiong Wu et al.   JOURNAL OF MOLECULAR MODELING

Preparation and Properties of 2,6-Diamino-3,5-dinitropyrazine-1-oxide based Nanocomposites

(2013) Chongwei An et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

Equations of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide

(2011) Jared C. Gump et al.   JOURNAL OF APPLIED PHYSICS

First-Principles Study of High-Pressure Behavior of Solid β-HMX

(2009) Hong-Ling Cui et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Crystal Structure, Safety Performance and Density-Functional Theoretical Investigation of 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)

(2008) Hai-Xia MA et al.   CHINESE JOURNAL OF CHEMISTRY

First-principles study of crystalline mono-amino-2,4,6-trinitrobenzene, 1,3-diamino-2,4,6-trinitrobenzene, and 1,3,5-triamino-2,4,6-trinitrobenzene

(2008) Weihua Zhu et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Advances in science and technology of modern energetic materials: An overview

(2007) D.M. Badgujar et al.   JOURNAL OF HAZARDOUS MATERIALS