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Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning

Scientific reports, 2020-02, Vol.10 (1), p.2317-2317, Article 2317

2020

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Machine learning assisted discovering of new M2X3-type thermoelectric materials

Rare metals, 2022, Vol.41 (5), p.1543-1553

2022

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Crystal Morphology of 3,4‐Bis(3‐nitrofurazan‐4‐yl)furoxan in Methanol and Acetic Acid/Water Solutions by Spiral Growth Mechanism

Propellants, explosives, pyrotechnics, 2020-07, Vol.45 (7), p.1125-1136

2020

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Adsorption and decomposition of HMX and CL‐20 on Al(111) surface by DFT investigation

Surface and interface analysis, 2017-05, Vol.49 (5), p.441-449

2017

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Anionic entanglement-induced giant thermopower in ionic thermoelectric material Gelatin-CF3SO3K–CH3SO3K

eScience (Beijing), 2023-10, Vol.3 (5), p.100169, Article 100169

2023

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Initial Decomposition of HMX Energetic Material from Quantum Molecular Dynamics and the Molecular Structure Transition of β‑HMX to δ‑HMX

Journal of physical chemistry. C, 2019-04, Vol.123 (14), p.9231-9236

2019

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Molecular dynamics simulation on reaction and kinetics isotope effect of nano-aluminum and water

International journal of hydrogen energy, 2019-07, Vol.44 (36), p.19474-19483

2019

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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, Materials for energy and sustainability, 2016-01, Vol.4 (4), p.1264-1276

2016

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Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5‑d]imidazole] from Quantum Molecular Dynamics Simulations

Journal of physical chemistry. C, 2015-02, Vol.119 (5), p.2290-2296

2015

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DFT Study for Adsorption and Decomposition Mechanism of Trimethylene Oxide on Al(111) Surface

Bulletin of the Korean Chemical Society, 2014, 35(7), , pp.2013-2018

2014

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Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method

Materials today communications, 2021-03, Vol.26, p.101804, Article 101804

2021

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Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material

Journal of materials chemistry. A, Materials for energy and sustainability, 2015-01, Vol.3 (5), p.1972-1978

2015

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Strain Energy Calculations of Caged Silanes

Phosphorus, sulfur, and silicon and the related elements, 2012-08, Vol.187 (8), p.997-1002

2012

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Theoretical Study on Thermodynamic Properties and Stabilities of n-Silanes

Phosphorus, sulfur, and silicon and the related elements, 2011-09, Vol.186 (9), p.1948-1961

2011

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Adsorption and decomposition mechanism of hexogen (RDX) on Al(111) surface by periodic DFT calculations

Journal of molecular modeling, 2013-06, Vol.19 (6), p.2451-2458

2013

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Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition 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), promising green energetic materials

Journal of materials chemistry. A, Materials for energy and sustainability, 2015-01, Vol.3 (22), p.12044-12050

2015

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A DFT study of adsorption and decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine on Mg(0001) surface

Journal of molecular modeling, 2013-10, Vol.19 (10), p.4459-4465

2013

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ReaxFF study on combustion mechanism of ethanol/nitromethane

Fuel (Guildford), 2021-11, Vol.303, p.121221, Article 121221

2021

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ReaxFF simulations on the combustion of Al and n-butanol nanofluid

Fuel (Guildford), 2022-12, Vol.330, p.125465, Article 125465

2022

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DFT Study for Adsorption and Decomposition Mechanism of Trimethylene Oxide on Al(111) Surface

Bulletin of the Korean Chemical Society, 2014, Vol.35 (7), p.2013-2018

2014

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Onset of catalytic activity of graphene nanosheets in reaction with energetic materials evaluated by ReaxFF molecular dynamics simulation

Surfaces and interfaces, 2022-07, Vol.31, p.102024, Article 102024

2022

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Molecular dynamic insight into aluminum nanoparticles self-encapsulated by CNTs and their oxygen ignition

Materials today communications, 2021-09, Vol.28, p.102628, Article 102628

2021

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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 modelingElectronic supplementary information (ESI) available: The unit cell parameters and atomic coordinates for the most stable crystal structures of MTO and MTO3N. See DOI: 10.1039/c5ta06426k

2016-01

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Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition 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), promising green energetic materialsElectronic supplementary information (ESI) available: Atomic coordinates of all intermediates and TSs shown in this study, coordinates for structures of P2(1)-MTO and P2(1)/c-MTO3N, and the bond cut-off in the fragment analysis. See DOI: 10.1039/c5ta02486b

2015-05

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Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic materialElectronic supplementary information (ESI) available: Coordinates for structure of c1-P212121 and c2-Pbca DTTO, studied supercell of c1-P212121 DTTO and c2-Pbca DTTO, and atomic coordinates of all intermediates and TS shown in this study. See DOI: 10.1039/c4ta05676k

2015-01

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Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning

Machine learning assisted discovering of new M2X3-type thermoelectric materials

Crystal Morphology of 3,4‐Bis(3‐nitrofurazan‐4‐yl)furoxan in Methanol and Acetic Acid/Water Solutions by Spiral Growth Mechanism

Adsorption and decomposition of HMX and CL‐20 on Al(111) surface by DFT investigation

Anionic entanglement-induced giant thermopower in ionic thermoelectric material Gelatin-CF3SO3K–CH3SO3K

Initial Decomposition of HMX Energetic Material from Quantum Molecular Dynamics and the Molecular Structure Transition of β‑HMX to δ‑HMX

Molecular dynamics simulation on reaction and kinetics isotope effect of nano-aluminum and water

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

Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5‑d]imidazole] from Quantum Molecular Dynamics Simulations

DFT Study for Adsorption and Decomposition Mechanism of Trimethylene Oxide on Al(111) Surface

Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method

Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material

Strain Energy Calculations of Caged Silanes

Theoretical Study on Thermodynamic Properties and Stabilities of n-Silanes

Adsorption and decomposition mechanism of hexogen (RDX) on Al(111) surface by periodic DFT calculations

Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition 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), promising green energetic materials

A DFT study of adsorption and decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine on Mg(0001) surface

ReaxFF study on combustion mechanism of ethanol/nitromethane

ReaxFF simulations on the combustion of Al and n-butanol nanofluid

DFT Study for Adsorption and Decomposition Mechanism of Trimethylene Oxide on Al(111) Surface

Onset of catalytic activity of graphene nanosheets in reaction with energetic materials evaluated by ReaxFF molecular dynamics simulation

Molecular dynamic insight into aluminum nanoparticles self-encapsulated by CNTs and their oxygen ignition

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