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

Structure and bonding of novel paddle-wheel diiridium polynitrogen compounds: A stronger iridium–iridium bonding by density functional theory

(2014) Lihong Tang et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Identification and Characterization of the HCl–DMS Gas Phase Molecular Complex via Infrared Spectroscopy and Electronic Structure Calculations

(2014) Nicolai Bork et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation

(2014) N. Cox et al.   SCIENCE

Theoretical studies on stability and pyrolysis mechanism of salts formed by N5 − and metallic cations Na+, Fe2+ and Ni2+

(2014) Xueli Zhang et al.   STRUCTURAL CHEMISTRY

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

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

High reactivity of nitric oxide with peroxo groups on BaO particles. DFT calculations

(2013) Carolina Zubieta et al.   Computational and Theoretical Chemistry

Theoretical Studies on Selectivity of Dibenzo-18-Crown-6-Ether for Alkaline Earth Divalent Cations

(2012) Ji-Young Heo   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

The Raman spectrum of dimethylaminophenyl pentazole (DMAPP)

(2012) Uzi Geiger et al.   CHEMICAL PHYSICS LETTERS

Determining the width of the reaction wave front in the explosive decomposition of silver azide

(2012) V. G. Kriger et al.   COMBUSTION EXPLOSION AND SHOCK WAVES

Theoretical estimation of the acidities of alcohols and azoles in gas phase, DMSO, and water

(2012) Paul G. Seybold et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

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

The electronic structure of Ge9[Si(SiMe3)3]3−: a superantiatom complex

(2012) P. Andre Clayborne et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Preparation, Crystal Structures, Thermal Decomposition and Explosive Properties of Two Novel Energetic Compounds M(IMI)4(N3)2 (M = CuII and NiII, IMI = Imidazole): The New High-Nitrogen Materials (N > 46 %)

(2011) Bi-dong Wu et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

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

Ab Initio Molecular Dynamics Study of Temperature Effects on the Structure and Stability of Energetic Solid Silver Azide

(2011) Weihua Zhu et al.   Journal of Physical Chemistry C

Thermochemistry of Alane Complexes for Hydrogen Storage: A Theoretical and Experimental Investigation

(2011) Bryan M. Wong et al.   Journal of Physical Chemistry C

Topological semimetal and Fermi-arc surface states in the electronic structure of pyrochlore iridates

(2011) Xiangang Wan et al.   PHYSICAL REVIEW B

Kinetic Stability and Propellant Performance of Green Energetic Materials

(2010) Martin Rahm et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2010) Pravat K. Swain   JOURNAL OF MOLECULAR LIQUIDS

Stability of Polynitrogen Compounds: The Importance of Separating the σ and π Electron Systems†

(2009) Moran Noyman et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

The Structure of Alkali Metal Derivatives of Azoles: N−σ versus π Structures

(2008) Fernando Blanco et al.   JOURNAL OF PHYSICAL CHEMISTRY A