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

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

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

Highly Stable N3-Substituted Imidazolium-Based Alkaline Anion Exchange Membranes: Experimental Studies and Theoretical Calculations

(2013) Fenglou Gu et al.   MACROMOLECULES

Binary Pnictogen Azides-An Experimental and Theoretical Study: [As(N3)4]−, [Sb(N3)4]−, and [Bi(N3)5(dmso)]2−

(2012) Axel Schulz et al.   CHEMISTRY-A EUROPEAN JOURNAL

Unprecedented Conformational Variability in Main Group Inorganic Chemistry: the Tetraazidoarsenite and -Antimonite Salts A+[M(N3)4]− (A = NMe4, PPh4, (Ph3P)2N; M = As, Sb), Five Similar Salts, Five Different Anion Structures

(2012) Ralf Haiges et al.   INORGANIC CHEMISTRY

Why Are [P(C6H5)4]+N3−and [As(C6H5)4]+N3−Ionic Salts and Sb(C6H5)4N3and Bi(C6H5)4N3Covalent Solids? A Theoretical Study Provides an Unexpected Answer

(2011) Karl O. Christe et al.   INORGANIC CHEMISTRY

1,1′-Azobis(tetrazole): A Highly Energetic Nitrogen-Rich Compound with a N10Chain

(2011) Thomas M. Klapötke et al.   INORGANIC CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

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

Theoretical study on the emeraldine salt – impact of the computational protocol

(2010) Julia Romanova et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

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

Mechanism of Amido-Thiourea Catalyzed Enantioselective Imine Hydrocyanation: Transition State Stabilization via Multiple Non-Covalent Interactions

(2009) Stephan J. Zuend et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Experimental and Theoretical Characterization of the Hexaazidophosphate(V) Ion

(2008) P. Portius et al.   INORGANIC CHEMISTRY

Review of the establishment of nitro group charge method and its applications

(2008) Chaoyang Zhang   JOURNAL OF HAZARDOUS MATERIALS

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

Transition States of Strain-Promoted Metal-Free Click Chemistry:  1,3-Dipolar Cycloadditions of Phenyl Azide and Cyclooctynes

(2008) Daniel H. Ess et al.   ORGANIC LETTERS