Theoretical investigations on the stability of alkali metal substituted phenylpentazole

Structure, stability and intramolecular interaction of M(N5)2 (M = Mg, Ca, Sr and Ba) : a theoretical study

(2015) Xueli Zhang et al.   RSC Advances

Pyridylpentazole and its derivatives: a new source of N5−?

(2015) Xueli Zhang et al.   RSC Advances

The coupling of tautomerization to hydration in the transition state on the pyrimidine photohydration reaction path

(2014) S. Franzen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical studies on the stability of phenylpentazole and its substituted derivatives of –OH, –OCH3, –OC2H5and –N(CH3)2

(2014) Xueli Zhang et al.   RSC Advances

A new design strategy for high-energy low-sensitivity explosives: combining oxygen balance equal to zero, a combination of nitro and amino groups, and N-oxide in one molecule of 1-amino-5-nitrotetrazole-3N-oxide

(2014) Qiong Wu et al.   Journal of Materials Chemistry A

KiSThelP: A program to predict thermodynamic properties and rate constants from quantum chemistry results†

(2013) Sébastien Canneaux et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The photochemistry of an aryl pentazole in liquid solutions: The anionic 4-oxidophenylpentazole (OPP)

(2013) Uzi Geiger et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

Dinitrogen Release from Arylpentazole: A Picosecond Time-Resolved Infrared, Spectroelectrochemical, and DFT Computational Study

(2013) Peter Portius et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Raman spectrum of dimethylaminophenyl pentazole (DMAPP)

(2012) Uzi Geiger et al.   CHEMICAL PHYSICS LETTERS

Guiding the synthesis of pentazole derivatives and their mono- and di-oxides with quantum modeling

(2012) Gilles Frison et al.   NEW JOURNAL OF CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity

(2011) Tao Yu et al.   Chemical Science

Theoretical investigation of 4-amino triazolylpentazole: A breakthrough to nitrogen-rich heterocycles

(2010) Pravat K. Swain   JOURNAL OF MOLECULAR LIQUIDS

How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals

(2010) Luis Simón et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

A Ceric Ammonium Nitrate N-Dearylation ofN-p-Anisylazoles Applied to Pyrazole, Triazole, Tetrazole, and Pentazole Rings:  Release of Parent Azoles. Generation of Unstable Pentazole, HN5/N5-, in Solution

(2008) Richard N. Butler et al.   JOURNAL OF ORGANIC CHEMISTRY