Quantifying bond strengths via a Coulombic force model: application to the impact sensitivity of nitrobenzene, nitrogen-rich nitroazole, and non-aromatic nitramine molecules

Review of the molecular and crystal correlations on sensitivities of energetic materials

(2020) Gang Li et al.   JOURNAL OF HAZARDOUS MATERIALS

A look at bonds and bonding

(2019) Peter Politzer et al.   STRUCTURAL CHEMISTRY

Correlation between molecular charge densities and sensitivity of nitrogen-rich heterocyclic nitroazole derivative explosives

(2019) Roberta Siqueira Soldaini de Oliveira et al.   JOURNAL OF MOLECULAR MODELING

Trigger bond analysis of nitroaromatic energetic materials using wiberg bond indices

(2018) Ashley L. Shoaf et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Estimations of energy of noncovalent bonding from integrals over interatomic zero-flux surfaces: Correlation trends and beyond

(2018) Anna Romanova et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Microwave effects on NiMoS and CoMoS single-sheet catalysts

(2018) I. Borges et al.   JOURNAL OF MOLECULAR MODELING

Synthesis and Properties of Tetranitro-Substituted Adamantane Derivatives

(2018) Thomas M. Klapötke et al.   ChemPlusChem

The Hellmann-Feynman theorem: a perspective

(2018) Peter Politzer et al.   JOURNAL OF MOLECULAR MODELING

Novel Organic Compounds Containing Nitramine Groups Suitable as High-Energy Cyclic Nitramine Compounds

(2018) Mohammad Hossein Keshavarz et al.   ChemistrySelect

Sensitivity of Energetic Materials: Theoretical Relationships to Detonation Performance and Molecular Structure

(2017) Didier Mathieu   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Stabilizers for nitrate ester-based energetic materials and their mechanism of action: a state-of-the-art review

(2017) Djalal Trache et al.   JOURNAL OF MATERIALS SCIENCE

A computational study of ANTA and NTO derivatives

(2017) John F. Moxnes et al.   JOURNAL OF MOLECULAR MODELING

The σ-hole revisited

(2017) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the metastability of doubly charged homonuclear diatomics

(2017) Felipe Fantuzzi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Correlation between Shock Sensitivity of Nitramine Energetic Compounds based on Small-scale Gap Test and Their Electric Spark Sensitivity

(2017) Mohammad Hossein Keshavarz et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

New Correlation between Electric Spark and Impact Sensitivities of Nitramine Energetic Compounds for Assessment of Their Safety

(2017) Mohammad Hossein Keshavarz et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Thermal decomposition of isolated and crystal 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane according to ab initio molecular dynamics simulations

(2017) Dong Xiang et al.   RSC Advances

Physics-Based Modeling of Chemical Hazards in a Regulatory Framework: Comparison with Quantitative Structure–Property Relationship (QSPR) Methods for Impact Sensitivities

(2016) Didier Mathieu   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

High Performance, Low Sensitivity: Conflicting or Compatible?

(2016) Peter Politzer et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

Sensitivity and Performance of Energetic Materials

(2016) Svatopluk Zeman et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

Triphenylamine-based indoline derivatives for dye-sensitized solar cells: a density functional theory investigation

(2015) Xue-Feng Ren et al.   JOURNAL OF MOLECULAR MODELING

Prediction of Gurney Parameters Based on an Analytic Description of the Expanding Products

(2014) Didier Mathieu   Journal of Energetic Materials

Predicting Impact Sensitivities of Nitro Compounds on the Basis of a Semi-empirical Rate Constant

(2014) Didier Mathieu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward a Physically Based Quantitative Modeling of Impact Sensitivities

(2013) Didier Mathieu   JOURNAL OF PHYSICAL CHEMISTRY A

A Study of Dinitro-bis-1,2,4-triazole-1,1′-diol and Derivatives: Design of High-Performance Insensitive Energetic Materials by the Introduction of N-Oxides

(2013) Alexander A. Dippold et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Local vibrational modes of the formic acid dimer – the strength of the double hydrogen bond

(2013) R. Kalescky et al.   MOLECULAR PHYSICS

A New General Correlation for Predicting Impact Sensitivity of Energetic Compounds

(2013) Mohammad H. Keshavarz   PROPELLANTS EXPLOSIVES PYROTECHNICS

A comprehensive analysis of hydrogen bond interactions based on local vibrational modes

(2012) Marek Freindorf et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Theoretical evaluation of sensitivity and thermal stability for high explosives based on quantum chemistry methods: A brief review

(2012) Qi-Long Yan et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Theoretical Shock Sensitivity Index for Explosives

(2012) D. Mathieu   JOURNAL OF PHYSICAL CHEMISTRY A

Probing topological electronic effects in catalysis: thiophene adsorption on NiMoS and CoMoS clusters

(2012) Itamar Borges Jr. et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

How to find an optimum cluster size through topological site properties: MoSxmodel clusters

(2011) Alexander M. Silva et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Topological Analysis of the Molecular Charge Density and Impact Sensitivy Models of Energetic Molecules

(2011) Gilberto Anders et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The electrostatic potential: an overview

(2011) Jane S. Murray et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A quantitative relationship for the shock sensitivities of energetic compounds based on X–NO2 (X=C, N, O) bond dissociation energy

(2010) Jinshan Li   JOURNAL OF HAZARDOUS MATERIALS

Relationships for the Impact Sensitivities of Energetic C-Nitro Compounds Based on Bond Dissociation Energy

(2010) Jinshan Li   JOURNAL OF PHYSICAL CHEMISTRY B

Characterization of CF Bonds with Multiple-Bond Character: Bond Lengths, Stretching Force Constants, and Bond Dissociation Energies

(2009) Elfi Kraka et al.   CHEMPHYSCHEM

A New View of Relationships of the N–N Bond Dissociation Energies of Cyclic Nitramines. Part II. Relationships with Impact Sensitivity

(2009) Taner Atalar et al.   Journal of Energetic Materials

An Investigation of KS-DFT Electron Densities used in Atoms-in-Molecules Studies of Energetic Molecules

(2009) Anthony D. Yau et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical studies of the structure of nitrimines. I. Structure of 2-nitroguanidine and its alkyl derivatives

(2009) A. M. Astakhov et al.   JOURNAL OF STRUCTURAL CHEMISTRY

Links between surface electrostatic potentials of energetic molecules, impact sensitivities and C–NO2/N–NO2bond dissociation energies

(2009) Jane S. Murray et al.   MOLECULAR PHYSICS

Simple Relationship for Predicting Impact Sensitivity of Nitroaromatics, Nitramines, and Nitroaliphatics

(2009) Mohammad Hossein Keshavarz   PROPELLANTS EXPLOSIVES PYROTECHNICS

Conformations and charge distributions of diazocyclopropanes

(2008) Itamar Borges   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Quantum chemical study on nitroimidazole, polynitroimidazole and their methyl derivatives

(2008) Xinfang Su et al.   JOURNAL OF HAZARDOUS MATERIALS

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

(2008) Chaoyang Zhang   JOURNAL OF HAZARDOUS MATERIALS

Correlation between the bond dissociation energies and impact sensitivities in nitramine and polynitro benzoate molecules with polynitro alkyl groupings

(2007) Xiaoshu Song et al.   JOURNAL OF HAZARDOUS MATERIALS

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

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