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RESEARCH PAPER · Nature Communications · 2018

Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach

Yi Wang, Yuji Liu, Siwei Song, Zhijian Yang, Xiujuan Qi, Kangcai Wang, Yu Liu, Qinghua Zhang, Yong Tian

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Accelerating the discovery of insensitive high-energy-density materials by a materials genome approachOriginalA C–C bonded 5,6-fused bicyclic energetic molecule: exploring an advanced energetic compound with improved performance72Amino-nitramino functionalized triazolotriazines: a good balance between high energy and low sensitivity63Desensitization of the dinitromethyl group: molecular/crystalline factors that affect the sensitivities of energetic materials84Energetic salts of 4-nitramino-3-(5-dinitromethyl-1,2,4-oxadiazolyl)-furazan: powerful alliance towards good thermal stability and high performance86Optimizing the oxygen balance by changing the A-site cations in molecular perovskite high-energetic materials103Multipurpose Energetic Materials by Shuffling Nitro Groups on a 3,3′‐Bipyrazole Moiety74Cationic and anionic energetic materials based on a new amphotère19Oxidative Cyclization Protocol for the Preparation of Energetic 3-Amino-5-R-1,2,4-oxadiazoles363D solvent-free energetic metal–organic framework (EMOF) achieved by removing inclusion molecules from a new coordination polymer22Synthesis and properties of insensitive [1,2,4]triazolo[4,3- b ]-1,2,4,5-tetrazine explosives335-(4-Azidofurazan-3-yl)-1-hydroxytetrazole and its derivatives: from green primary to secondary explosives32Customization of the molecular structure to modulate the crystal packing style of energetic materials5Energetic furazan-triazole hybrid with dinitromethyl and nitramino groups: decreasing sensitivity via the formation of a planar anion50From BTO 2− to HBTO − insensitive energetic salt: a route to boost energy6High density assembly of energetic molecules under the constraint of defected 2D materials71Hunting for advanced high-energy-density materials with well-balanced energy and safety through an energetic host–guest inclusion strategy116Novel strategies for synthesizing energetic materials based on BTO with improved performances40Predicting the reactivity of energetic materials: an ab initio multi-phonon approach88Stabilization of an intramolecular hydrogen-bond block in an s -triazine insensitive high-energy material18Synthesis of the microspheric cocrystal CL-20/2,4-DNI with high energy and low sensitivity by a spray-drying process20Synthesis, characterization and properties of a novel energetic ionic salt: dicarbohydrazide bis[3-(5-nitroimino-1,2,4-triazole)]6Assembly of Tetrazolylfuroxan Organic Salts: Multipurpose Green Energetic Materials with High Enthalpies of Formation and Excellent Detonation Performance115Fabrication of Copper Azide Film through Metal–Organic Framework for Micro-Initiator Applications67Aminonitro Groups Surrounding a Fused Pyrazolotriazine Ring: A Superior Thermally Stable and Insensitive Energetic Material170High-throughput experiments facilitate materials innovation: A review73Green Synthetic Approach for High-Performance Energetic Nitramino Azoles53Design and Synthesis of a Series of CL-20 Cocrystals: Six-Membered Symmetrical N-Heterocyclic Compounds as Effective Coformers35Direct Blue Light-Induced Autocatalytic Oxidation of o-Phenylenediamine for Highly Sensitive Visual Detection of Triaminotrinitrobenzene30Structurally uneasy but kinetically stable nitrogens in 1,3‐disubstituted cyclotetrazenes: Viable high‐energy‐density materials3Planar, Energetic, π–π-Stacked Compound with Weak Interactions Resulting in a High-Impact- and Low-Friction-Sensitive, Safer, Primary Explosive45Ni-MOF coating MoS2 structures by hydrothermal intercalation as high-performance electrodes for asymmetric supercapacitors225Silicon‐containing fluorenylacetylene resins with low curing temperature and high thermal stability21Pyrazol-triazole energetic hybrid with high thermal stability and decreased sensitivity: facile synthesis, characterization and promising performance110The Ingenious Synthesis of a Nitro-Free Insensitive High-Energy Material Featuring Face-to-Face and Edge-to-Face π-Interactions19Thermal stability and detonation character of nitro-substituted derivatives of imidazole5Highly Stable Energetic Coordination Polymer Assembled with Co(II) and Tetrazole Derivatives12First-principle study and Hirshfeld surface analysis on the effect of H2O, NH3 and H2S on structural, electronic, elastic, optical and thermodynamic properties of a novel high-energy crystal 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide11Energetic N‐nitrooxyethylimidazolium Salts: Synthesis, Structures and Properties4Predictions on High-Power Trivalent Metal Pentazolate Salts90Molecular mechanism of azoxy bond formation for azoxymycins biosynthesis68Accurate Thermochemistry of Novel Energetic Fused Tricyclic 1,2,3,4-Tetrazine Nitro Derivatives from Local Coupled Cluster Methods33Energetic and Fluorescent Azole-Fused 4-Amino-1,2,3-triazine-3-N-oxides42Intermolecular Weak Hydrogen Bonding (Het-H-N/O): an Effective Strategy for the Synthesis of Monosubstituted 1,2,4,5-Tetrazine-Based Energetic Materials with Excellent Sensitivity31Exploring the highly dense energetic materials via regiochemical modulation: A comparative study of two fluorodinitromethyl-functionalized herringbone trifuroxans49Theoretical Studies on Energetic Nitrogen‐Rich Heterocyclic Substituted Derivatives of Pyrazino [2, 3‐e] [1, 2, 3, 4] Tetrazine‐1, 3‐di‐N‐oxide4Theoretical exploration about nitro-substituted derivatives of pyrimidine as high-energy-density materials5Effects of Nanosized Metals and Metal Oxides on the Thermal Behaviors of Insensitive High Energetic Compound ICM-10225Molecular and Crystal Features of Thermostable Energetic Materials: Guidelines for Architecture of “Bridged” Compounds178A promising cation of 4-aminofurazan-3-carboxylic acid amidrazone in desensitizing energetic materials6A quantum-based molecular dynamics study of the ICM-102/HNO 3 host–guest reaction at high temperatures8Challenging the limits of nitrogen and oxygen content of fused rings35Decoding the crystal engineering of graphite-like energetic materials: from theoretical prediction to experimental verification42Design, synthesis and investigations of a series of energetic salts through the variation of amines and concentration of picrate anions7High pressure structural behaviour of 5,5′-bitetrazole-1,1′-diolate based energetic materials: a comparative study from first principles calculations17Thermal stability mechanism via energy absorption by chemical bonds bending and stretching in free space and the interlayer reaction of layered molecular structure explosives17Machine-Learning-Assisted De Novo Design of Organic Molecules and Polymers: Opportunities and Challenges191Effects 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 analysis9Metal-Free Molecular Perovskite High-Energetic Materials122High-performance primary explosives derived from copper thiolate cluster-assembled materials for micro-initiating device49Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials47Novel high-energy ionic molecules deriving from new monovalent and divalent 4-oxyl-3,5-dinitropyrazolate moieties9Enforced Planar FOX-7-like Molecules: A Strategy for Thermally Stable and Insensitive π-Conjugated Energetic Materials169Anisotropic Initial Reaction Mechanism and Sensitivity Characterization of the Layered Crystal Structure Explosive ICM-102 under Shock Loading18Melamine N-oxide based self-assembled energetic materials with balanced energy & sensitivity and enhanced combustion behavior83Combination of Polynitropyrazole and 5-Amino-1,2,4-oxadiazole Derivatives: An Approach to High Performance Energetic Materials343,4-Bis(3-tetrazolylfuroxan-4-yl)furoxan: A Linear C–C Bonded Pentaheterocyclic Energetic Material with High Heat of Formation and Superior Performance9Rational Design of Heat-Resistant Polymers with Low Curing Energies by a Materials Genome Approach64Combined kinetic analysis of overlapping multistep thermal decomposition of 5-nitro-2,4,6-triaminopyrimidine -1,3-di-N-oxide (ICM-102)14Developing Highly Tough, Heat-Resistant Blend Thermosets Based on Silicon-Containing Arylacetylene: A Material Genome Approach47Rapid preparation and characterization of oxygen-deficient SnO2 nanobelts with enhanced Li diffusion kinetics14Synthesis of fused tetrazolo[1,5-b]pyridazine-based energetic compounds38Construction of an Unusual Two-Dimensional Layered Structure for Fused-Ring Energetic Materials with High Energy and Good Stability120Design of novel egg-shaped GdVO4 photocatalyst: a unique platform for the photocatalyst and supercapacitors applications17Metal-Free Hexagonal Perovskite High-Energetic Materials with NH3OH+/NH2NH3+ as B-Site Cations108Balancing good oxygen balance and high heat of formation by incorporating of -C(NO2)2F Moiety and Tetrazole into Furoxan block19Well-balanced energetic cocrystals of H5IO6/HIO3 achieved by a small acid-base gap53Genome Approach and Data Science Methods for Accelerated Discovery of New Solid Propellants with Desired Properties8The Application of Energetic Materials Genome Approach for Development of the Solid Propellants Through the Space Debris Recycling at the Space Platform7[N-N=N-N]-linked fused triazoles with π-π stacking and hydrogen bonds: Towards thermally stable, Insensitive, and highly energetic materials68Density functional theory studies on two novel poly‐nitrogen compounds: N5+N3− and N5+N5−7Theoretical design of new bridge-ring insensitive high energy compounds by selected normal Diels-Alder reactions between NH2-substituted oxazoles and NO2/NF2/NHNO2-substituted ethylenes/acetylenes4Enhancing Magnetic Communication between Metal Centres: The Role of s‐Tetrazine Based Radicals as Ligands29Polymorphism in a Nonsensitive-High-Energy Material: Discovery of a New Polymorph and Crystal Structure of 4,4′,5,5′-Tetranitro-1H,1′H-[2,2′-biimidazole]-1,1′-diamine35Molecular perovskites as a new platform for designing advanced multi-component energetic crystals90Synthetic and thermal studies of four insensitive energetic materials based on oxidation of the melamine structure21Further enhancing thermal stability of thermostable energetic derivatives of dibenzotetraazapentene by polydopamine/graphene oxide coating28A property-oriented adaptive design framework for rapid discovery of energetic molecules based on small-scale labeled datasets15Adjacent N→O and C–NH 2 groups — a highly efficient amphoteric structure for energetic materials resulting from tautomerization proved by crystal engineering10Advances in Disruptive Technologies of Ultrahigh-energetic Materials1Crystal structure prediction of energetic materials and a twisted arene with Genarris and GAtor25Dianionic nitrogen-rich triazole and tetrazole-based energetic salts: synthesis and detonation performance33Fused triazolotriazine bearing a gem -dinitro group: a promising high energy density material22Investigation of electronic and vibrational properties of dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate under high-pressure conditions13Mono- N -oxidation of heterocycle-fused pyrimidines19Pressure-stabilized GdN 6 with an armchair–antiarmchair structure as a high energy density material36Pyrazolo[1,5- a ]pyrimidine with similar “amino–nitro–amino” arrangement characteristics to TATB: a novel heat-resistant explosive with fused structure34Tunable Dimroth rearrangement of versatile 1,2,3-triazoles towards high-performance energetic materials113Revised local atomic potential method for predicting properties of energetic materials2Molecular-Shape-Dominated Crystal Packing Features of Energetic Materials50Bilateral modification of FOX-7 towards an enhanced energetic compound with promising performances32Applying machine learning to balance performance and stability of high energy density materials67Application and Development of 3,4-Bis(3-nitrofurazan-4-yl)furoxan (DNTF)48Can N-oxidation alleviate the energy-safety contradiction of energetic materials?27A Hotspot’s Better Half: Non-Equilibrium Intra-Molecular Strain in Shock Physics54[1,2,4]Triazolo[4,3-b]pyridazine as a building block towards low-sensitivity high-energy materials78Taming nitroformate through encapsulation with nitrogen-rich hydrogen-bonded organic frameworks104Oxygen-Enriched Metal–Organic Frameworks Based on 1-(Trinitromethyl)-1H-1,2,4-Triazole-3-Carboxylic Acid and Their Thermal Decomposition and Effects on the Decomposition of Ammonium Perchlorate60Safe preparation of CuN3 for improved ignition performance of Ni-Cr bridge wire electric initiating explosive devices22Mechanism of the improvement of the energy of host–guest explosives by incorporation of small guest molecules: HNO3 and H2O2 promoted C–N bond cleavage of the ring of ICM-10213Graphite-like Packing Modes Facilitating High Thermal Stability: A Comparative Study in the Polymorphs of Planar Energetic Molecules21New Potential High Energy Density Compounds: 7-Amino-6-nitro-[1,2,5]oxadiazolo[3,4-b]pyridine-1-oxide Derivatives1Series of AzTO-Based Energetic Materials: Effect of Different π–π Stacking Modes on Their Thermal Stability and Sensitivity34Self-Assembly of Nitrogen-Rich Heterocyclic Compounds with Oxidants for the Development of High-Energy Materials60Energetic 1,2,4-Triazines: 3,5-Diamino-6-nitro-1,2,4-triazine and Its Oxide22Intra‐Ring Bridging: A Strategy for Molecular Design of Highly Energetic Nitramines12Interactions between large molecules pose a puzzle for reference quantum mechanical methods143Positional isomerism for strengthening intermolecular interactions: Toward monocyclic nitramino oxadiazoles with enhanced densities and energies69Molding preparation and research on performance of low-electrostatic-sensitivity, high-output carbon-based copper azide based on metal–organic framework/graphene oxide12Construction of Layered High-Energy Materials via Directional Hydrogen Bonding35High Thermal Stability and Insensitive Fused Triazole-Triazine Trifluoromethyl-Containing Explosives (TFX)30Low-Power Laser Ignition of an Antenna-Type Secondary Energetic Copper Complex: Synthesis, Characterization, Evaluation, and Ignition Mechanism Studies10A comprehensive study of the dissolution process of N-oxide based explosives in deep eutectic solvents5One Step Closer to an Ideal Insensitive Energetic Molecule: 3,5-Diamino-6-hydroxy-2-oxide-4-nitropyrimidone and its Derivatives121Selective Synthesis and Characterization of the Highly Energetic Materials 1‐Hydroxy‐5H‐tetrazole (CHN4O), its Anion 1‐Oxido‐5H‐tetrazolate (CN4O−) and Bis(1‐hydroxytetrazol‐5‐yl)triazene28Materials-Genome Approach to Energetic Materials72Synthesis and characterization of energetic salts based on a new coplanar bicyclic cation-5-amino-3-(5-amino-1,2,4-oxadiazol-3-yl)-1H-1,2,4-triazolium10Performance of copper(II)-azide with hydrogen bonding as initiating explosive29Synthesis and characterization of pyrazole- and imidazole- derived energetic compounds featuring ortho azido/nitro groups134,4′-Dinitrimino-5,5′-diamino-3,3′-azo-bis-1,2,4-triazole: A High-Performing Zwitterionic Energetic Material23Innovative Materials Science via Machine Learning194Kinetic Stability of Pentazole8Accelerating the search of CHONF-containing highly energetic materials by combinatorial library design and high-throughput screening36A strategy for stabilizing of N8 type energetic materials by introducing 4-Nitro-1,2,3-Triazole scaffolds50Assembling Nitrogen-rich, thermally Stable, and insensitive energetic materials by polycyclization81Advanced energetic materials: novel strategies and versatile applications115Pyrazole bridges ensure highly stable and insensitive bistetrazoles20Unfolding the chemistry of FOX-7: Unique energetic material and precursor with numerous possibilities605,7-diamine-2-nitro-1,2,4-triazolo[1,5-a]-1,3,5-triazine (ANTT): A nitrogen-rich compound suitable for gas generators4Efficient Synthesis of a Superior Heat-Resistant Energetic Material Based on Fused Pyrazolotriazine Ring27Accelerating Molecular Design of Cage Energetic Materials with Zero Oxygen Balance through Large-Scale Database Search48Unique thermal and combustion behaviors of composite propellants containing a high-energy insensitive nitropyrimidine derivative15N-amination of nitrogen-rich scaffolds: From single N–N bond formation to diverse energetic functionalization strategies23Aluminized Enhanced Blast Explosive Based on Polysiloxane Binder9First principle study and Hirshfeld surface analysis on the effect of type, number, and position of small molecules on the structural stability and optical property of a powerful energetic crystal 6-nitro-7-azido-pyrazol[3,4- d ][1,2,3]triazine-2-oxide3Amphoteric Ionization and Cocrystallization Synergistically Applied to Two Melamine-Based N-Oxides: Achieving Regulation for the Comprehensive Performance of Energetic Materials9Constructing Heat-Resistant and Insensitive Energetic Compounds with the Introduction of Cyano Group into Fused Pyrazolotriazine Skeleton15Salt Formation, to Realize a Good Combination of High Energy and Low Sensitivity of Nitroform-Based Energetic Compounds173D printing of customized key biomaterials genomics for bone regeneration32Accelerated discovery of thermostable high-energy materials with intramolecular donor–acceptor building blocks23Asymmetric assembly of pyrazole and 1,2,3-triazole with a methylene bridge: regioisomerism and energetic properties38

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  1. A C–C bonded 5,6-fused bicyclic energetic molecule: exploring an advanced energetic compound with improved performance

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  2. Amino-nitramino functionalized triazolotriazines: a good balance between high energy and low sensitivity

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  3. Desensitization of the dinitromethyl group: molecular/crystalline factors that affect the sensitivities of energetic materials

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  4. Energetic salts of 4-nitramino-3-(5-dinitromethyl-1,2,4-oxadiazolyl)-furazan: powerful alliance towards good thermal stability and high performance

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  5. Optimizing the oxygen balance by changing the A-site cations in molecular perovskite high-energetic materials

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  6. Multipurpose Energetic Materials by Shuffling Nitro Groups on a 3,3′‐Bipyrazole Moiety

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  7. Cationic and anionic energetic materials based on a new amphotère

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  8. Oxidative Cyclization Protocol for the Preparation of Energetic 3-Amino-5-R-1,2,4-oxadiazoles

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  9. 3D solvent-free energetic metal–organic framework (EMOF) achieved by removing inclusion molecules from a new coordination polymer

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  10. Synthesis and properties of insensitive [1,2,4]triazolo[4,3- b ]-1,2,4,5-tetrazine explosives

    New Journal of Chemistry · 2018-12-17

    Guilong Wang, Tian Lü, Guijuan Fan, Hongquan Yin, Fu‐Xue Chen

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  11. 5-(4-Azidofurazan-3-yl)-1-hydroxytetrazole and its derivatives: from green primary to secondary explosives

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  12. Customization of the molecular structure to modulate the crystal packing style of energetic materials

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  13. Energetic furazan-triazole hybrid with dinitromethyl and nitramino groups: decreasing sensitivity via the formation of a planar anion

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  14. From BTO 2− to HBTO − insensitive energetic salt: a route to boost energy

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  15. High density assembly of energetic molecules under the constraint of defected 2D materials

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  16. Hunting for advanced high-energy-density materials with well-balanced energy and safety through an energetic host–guest inclusion strategy

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  17. Novel strategies for synthesizing energetic materials based on BTO with improved performances

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  18. Predicting the reactivity of energetic materials: an ab initio multi-phonon approach

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  19. Stabilization of an intramolecular hydrogen-bond block in an s -triazine insensitive high-energy material

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  20. Synthesis of the microspheric cocrystal CL-20/2,4-DNI with high energy and low sensitivity by a spray-drying process

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  21. Synthesis, characterization and properties of a novel energetic ionic salt: dicarbohydrazide bis[3-(5-nitroimino-1,2,4-triazole)]

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  22. Assembly of Tetrazolylfuroxan Organic Salts: Multipurpose Green Energetic Materials with High Enthalpies of Formation and Excellent Detonation Performance

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  23. Fabrication of Copper Azide Film through Metal–Organic Framework for Micro-Initiator Applications

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  24. Aminonitro Groups Surrounding a Fused Pyrazolotriazine Ring: A Superior Thermally Stable and Insensitive Energetic Material

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  25. High-throughput experiments facilitate materials innovation: A review

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  26. Green Synthetic Approach for High-Performance Energetic Nitramino Azoles

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  27. Design and Synthesis of a Series of CL-20 Cocrystals: Six-Membered Symmetrical N-Heterocyclic Compounds as Effective Coformers

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  28. Direct Blue Light-Induced Autocatalytic Oxidation of o-Phenylenediamine for Highly Sensitive Visual Detection of Triaminotrinitrobenzene

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  29. Structurally uneasy but kinetically stable nitrogens in 1,3‐disubstituted cyclotetrazenes: Viable high‐energy‐density materials

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  30. Planar, Energetic, π–π-Stacked Compound with Weak Interactions Resulting in a High-Impact- and Low-Friction-Sensitive, Safer, Primary Explosive

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  31. Ni-MOF coating MoS2 structures by hydrothermal intercalation as high-performance electrodes for asymmetric supercapacitors

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  32. Silicon‐containing fluorenylacetylene resins with low curing temperature and high thermal stability

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  33. Pyrazol-triazole energetic hybrid with high thermal stability and decreased sensitivity: facile synthesis, characterization and promising performance

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  34. The Ingenious Synthesis of a Nitro-Free Insensitive High-Energy Material Featuring Face-to-Face and Edge-to-Face π-Interactions

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  35. Thermal stability and detonation character of nitro-substituted derivatives of imidazole

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  36. Highly Stable Energetic Coordination Polymer Assembled with Co(II) and Tetrazole Derivatives

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  37. First-principle study and Hirshfeld surface analysis on the effect of H2O, NH3 and H2S on structural, electronic, elastic, optical and thermodynamic properties of a novel high-energy crystal 2,4,6-triamino-5-nitropyrimidine-1,3-dioxide

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  38. Energetic N‐nitrooxyethylimidazolium Salts: Synthesis, Structures and Properties

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  39. Predictions on High-Power Trivalent Metal Pentazolate Salts

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  40. Molecular mechanism of azoxy bond formation for azoxymycins biosynthesis

    Nature Communications · 2019-10-08

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  41. Accurate Thermochemistry of Novel Energetic Fused Tricyclic 1,2,3,4-Tetrazine Nitro Derivatives from Local Coupled Cluster Methods

    The Journal of Physical Chemistry A · 2019-10-21

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  42. Energetic and Fluorescent Azole-Fused 4-Amino-1,2,3-triazine-3-N-oxides

    ACS Applied Energy Materials · 2019-11-08

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  43. Intermolecular Weak Hydrogen Bonding (Het-H-N/O): an Effective Strategy for the Synthesis of Monosubstituted 1,2,4,5-Tetrazine-Based Energetic Materials with Excellent Sensitivity

    The Journal of Organic Chemistry · 2019-11-21

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  44. Exploring the highly dense energetic materials via regiochemical modulation: A comparative study of two fluorodinitromethyl-functionalized herringbone trifuroxans

    Chemical Engineering Journal · 2019-11-25

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  45. Theoretical Studies on Energetic Nitrogen‐Rich Heterocyclic Substituted Derivatives of Pyrazino [2, 3‐e] [1, 2, 3, 4] Tetrazine‐1, 3‐di‐N‐oxide

    ChemistrySelect · 2019-12-12

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  46. Theoretical exploration about nitro-substituted derivatives of pyrimidine as high-energy-density materials

    Journal of Molecular Modeling · 2019-12-13

    Xiuyan Wang, Xintong Zhang, Yu‐Fei Song, Zhanlin Xu, Yuxi Meng, Butong Li

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  47. Effects of Nanosized Metals and Metal Oxides on the Thermal Behaviors of Insensitive High Energetic Compound ICM-102

    The Journal of Physical Chemistry C · 2019-12-16

    Yi Gao, Wen Ao, Shuwen Chen, Jie Kong, Yi Wang, Qinghua Zhang, Qi‐Long Yan

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  48. Molecular and Crystal Features of Thermostable Energetic Materials: Guidelines for Architecture of “Bridged” Compounds

    ACS Central Science · 2019-12-27

    Hui Li, Lei Zhang, Natan Petrutik, Kangcai Wang, Qing Ma, Daniel Shem‐Tov, Fengqi Zhao, Michael Gozin

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  49. A promising cation of 4-aminofurazan-3-carboxylic acid amidrazone in desensitizing energetic materials

    RSC Advances · 2020-01-01

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  50. A quantum-based molecular dynamics study of the ICM-102/HNO 3 host–guest reaction at high temperatures

    Physical Chemistry Chemical Physics · 2020-01-01

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