UB Paderborn / Katalog / Suche / in CDI

Hirshfeld Surface Method and Its Application in Energetic Crystals

Crystal growth & design, 2021-12, Vol.21 (12), p.6619-6634

2021

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Theoretical Study on the Effect of Solvent Behavior on Ammonium Dinitramide (ADN)/1,4,7,10,13,16‐Hexaoxacyclooctadecane (18‐Crown‐6) Cocrystal Growth Morphology at Different Temperatures

Crystal research and technology (1979), 2021-04, Vol.56 (4), p.n/a

2021

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TDDFT calculations of the PETN’s ultraviolet absorption spectrum under the electric field loading

Journal of molecular modeling, 2023-02, Vol.29 (2), p.39-39, Article 39

2023

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Theoretical investigation on the intermolecular interactions between 3-nitro-1,2,4-triazol-5-one and 2,6-diamino-3,5-dinitropyrazine-1-oxide using DFT methods

Chemical papers, 2022-05, Vol.76 (5), p.2747-2758

2022

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DFT study on the intermolecular interaction between two energetic ionic salts: a case of TKX-50 and ADN

Chemical papers, 2023-12, Vol.77 (12), p.7515-7526

2023

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Molecular dynamics simulation and density functional theory insight into the cocrystal explosive of hexaazaisowurtzitane/nitroguanidine

International journal of quantum chemistry, 2016-01, Vol.116 (2), p.88-96

2016

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Effect of solvent mixture on the formation of CL-20/HMX cocrystal explosives

Journal of molecular modeling, 2020-01, Vol.26 (1), p.8-8, Article 8

2020

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A theoretical investigation on the interaction mechanism between 1-methyl-3,4,5-trinitropyrazole and 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane

Chemical papers, 2023, Vol.77 (1), p.451-461

2023

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Understanding the Effect of Solvent on the Growth and Crystal Morphology of MTNP/CL‐20 Cocrystal Explosive: Experimental and Theoretical Studies

Crystal research and technology (1979), 2018-04, Vol.53 (4), p.n/a

2018

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Growth morphology of CL-20/HMX cocrystal explosive: insights from solvent behavior under different temperatures

Journal of molecular modeling, 2017-12, Vol.23 (12), p.360-10, Article 360

2017

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Theoretical and experimental investigation into a eutectic system of 3,4-dinitropyrazole and 1-methyl-3,4,5-trinitropyrazole

Journal of molecular modeling, 2018-01, Vol.24 (1), p.9-11, Article 9

2018

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Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole–nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)

Journal of molecular modeling, 2017-12, Vol.23 (12), p.353-14, Article 353

2017

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The effect of crystal-solvent interaction on crystal growth and morphology

Journal of crystal growth, 2019-02, Vol.507, p.260-269

2019

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Theoretical insight into the co-crystal explosive of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/1,1-diamino-2,2-dinitroethylene (FOX-7)

Computational materials science, 2015-09, Vol.107, p.33-41

2015

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Insight into the adsorption and decomposition mechanism of MTNP on the Al (111) surface: A DFT study

Computational and theoretical chemistry, 2023-02, Vol.1220, p.113975, Article 113975

2023

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Comparative study of solvent-CL-20 interactions at different roughness crystal surfaces: Molecular dynamics simulation

Computational and theoretical chemistry, 2018-07, Vol.1136-1137, p.49-55

2018

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Theoretical insight into the effect of solvent polarity on the formation and morphology of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/2,4,6-trinitro-toluene(TNT) cocrystal explosive

Computational and theoretical chemistry, 2018-03, Vol.1127, p.22-30

2018

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Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential

Journal of molecular modeling, 2016-06, Vol.22 (6), p.123-123, Article 123

2016

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Solvent effect on the formation of NTO/TZTN cocrystal explosives

Computational materials science, 2019-06, Vol.163, p.308-314

2019

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Theoretical investigation into the influence of molar ratio on binding energy, mechanical property and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclo octane (HMX)/1-methyl-4,5-dinitroimidazole (MDNI) cocrystal explosive

Computational and theoretical chemistry, 2017-06, Vol.1109, p.27-35

2017

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Theoretical insight into the temperature-dependent acetonitrile (ACN) solvent effect on the diacetone diperoxide (DADP)/1,3,5-tribromo-2,4,6-trinitrobenzene (TBTNB) cocrystallization

Computational materials science, 2016-08, Vol.121, p.232-239

2016

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Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide

Journal of molecular modeling, 2016-05, Vol.22 (5), p.108-108, Article 108

2016

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Numerical Simulation of Liner Curvature Radius on Formation of LEFP

Advanced materials research, 2014-06, Vol.941-944, p.2305-2308

Gou, Rui Jun

2014

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Formation Mechanism of Linear Explosive Formed Penetrator by Midpoint Initiating Manner

Advanced materials research, 2011, Vol.295-297, p.1643-1646

2011

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Numerical Simulation of Linear Explosive Formed Penetrator by Endpoint Initiating Manner

Advanced materials research, 2012-01, Vol.538-541, p.534-537

2012

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Hirshfeld Surface Method and Its Application in Energetic Crystals

Theoretical Study on the Effect of Solvent Behavior on Ammonium Dinitramide (ADN)/1,4,7,10,13,16‐Hexaoxacyclooctadecane (18‐Crown‐6) Cocrystal Growth Morphology at Different Temperatures

TDDFT calculations of the PETN’s ultraviolet absorption spectrum under the electric field loading

Theoretical investigation on the intermolecular interactions between 3-nitro-1,2,4-triazol-5-one and 2,6-diamino-3,5-dinitropyrazine-1-oxide using DFT methods

DFT study on the intermolecular interaction between two energetic ionic salts: a case of TKX-50 and ADN

Molecular dynamics simulation and density functional theory insight into the cocrystal explosive of hexaazaisowurtzitane/nitroguanidine

Effect of solvent mixture on the formation of CL-20/HMX cocrystal explosives

A theoretical investigation on the interaction mechanism between 1-methyl-3,4,5-trinitropyrazole and 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane

Understanding the Effect of Solvent on the Growth and Crystal Morphology of MTNP/CL‐20 Cocrystal Explosive: Experimental and Theoretical Studies

Growth morphology of CL-20/HMX cocrystal explosive: insights from solvent behavior under different temperatures

Theoretical and experimental investigation into a eutectic system of 3,4-dinitropyrazole and 1-methyl-3,4,5-trinitropyrazole

Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole–nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)

The effect of crystal-solvent interaction on crystal growth and morphology

Theoretical insight into the co-crystal explosive of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/1,1-diamino-2,2-dinitroethylene (FOX-7)

Insight into the adsorption and decomposition mechanism of MTNP on the Al (111) surface: A DFT study

Comparative study of solvent-CL-20 interactions at different roughness crystal surfaces: Molecular dynamics simulation

Theoretical insight into the effect of solvent polarity on the formation and morphology of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/2,4,6-trinitro-toluene(TNT) cocrystal explosive

Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential

Solvent effect on the formation of NTO/TZTN cocrystal explosives

Theoretical investigation into the influence of molar ratio on binding energy, mechanical property and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclo octane (HMX)/1-methyl-4,5-dinitroimidazole (MDNI) cocrystal explosive

Theoretical insight into the temperature-dependent acetonitrile (ACN) solvent effect on the diacetone diperoxide (DADP)/1,3,5-tribromo-2,4,6-trinitrobenzene (TBTNB) cocrystallization

Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide

Numerical Simulation of Liner Curvature Radius on Formation of LEFP

Formation Mechanism of Linear Explosive Formed Penetrator by Midpoint Initiating Manner

Numerical Simulation of Linear Explosive Formed Penetrator by Endpoint Initiating Manner

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