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Articles by Sergey Zybin
High-Energy-Density Material with Magnetically Modulated Ignition
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Am. Chem. Soc. 2024, XXXX, XXX CCDC 2183424 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/data_request/cif, or by emailing data_request@ccdc.cam.ac.uk, or by contacting The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; fax: +44 1223 336033.
Quantum-mechanics-based molecular dynamics simulations of the structure and performance of sulfur-enriched Li3PS4 cathodes
The fully charged (Li3PS4+5)8 system Figure 3A shows our predicted (Li3PS4+5)8 bulk structure in the fully charged state. The corresponding CIF-file is in Table S1. It can be described as a distortion of the experimental Li3PS4 structure 13 Homma K. Yonemura M. Kobayashi T. Nagao M. Hirayama M. Kanno R. Crystal structure and phase transitions of the lithium ionic conductor Li3PS4. Solid State Ionics.
Reaction Mechanism and Energetics of Decomposition of Tetrakis(1,3-dimethyltetrazol-5-imidoperchloratomanganese(II)) from Quantum-Mechanics-based Reactive Dynamics
Energetic materials (EMs) are central to construction, space exploration, and defense, but over the past 100 years, their capabilities have improved only minimally as they approach the CHNO energetic ceiling, the maximum energy density possible for EMs based on molecular carbon–hydrogen–nitrogen–oxygen compounds.
Reaction Mechanisms and Sensitivity for Silicon Nitrocarbamate and Related Systems from Quantum Mechanics Reaction Dynamics
Temperature induced instability is an important issue in developing new molecules and materials, but there is no clear understanding about how molecular structure and crystal packing control sensitivity. This is particularly the case for energetic materials (EM) important in propulsion and detonation.
Prediction of structures and properties of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) green energetic materials from DFT and ReaxFF molecular modeling - Journal of Materials Chemistry A (RSC
2,4,6-Triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N) were suggested by Klapötke et al. as candidates for green high energy density materials (HEDM), but a successful synthesis has not yet been reported.
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