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One‐Step Synthesis of White‐Light‐Emitting Carbon Dots for White LEDs with a High Color Rendering Index of 97

Advanced science, 2023-04, Vol.10 (12), p.e2206386-n/a

2023

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Finite Temperature String with Order Parameter as Collective Variables for Molecular Crystal: A Case of Polymorphic Transformation of TNT under External Electric Field

Molecules (Basel, Switzerland), 2024-05, Vol.29 (11), p.2549

2024

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Strong External Electric Fields Reduce Explosive Sensitivity: A Theoretical Investigation into the Reaction Selectivity in NH2NO2∙∙∙NH3

Molecules (Basel, Switzerland), 2023-03, Vol.28 (6), p.2586

2023

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Finite temperature string by K -means clustering sampling with order parameters as collective variables for molecular crystals: application to polymorphic transformation between β-CL-20 and ε-CL-20

Physical chemistry chemical physics : PCCP, 2024-01, Vol.26 (4), p.3500-3515

2024

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Cooperativity effect of the π⋯π interaction between drug and DNA on intercalative binding induced by H-bonds: a QM/QTAIM investigation of the curcumin⋯adenine⋯H2O model system

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (22), p.11871-11882

2019

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A correction into “Theoretical prediction of the trigger linkage, cage strain and explosive sensitivity of CL-20 in the external electric fields”

Journal of molecular modeling, 2021-12, Vol.27 (12), p.352-352, Article 352

2021

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A dynamic and electrostatic potential prediction of the prototropic tautomerism between imidazole 3-oxide and 1-hydroxyimidazole in external electric field

Journal of molecular modeling, 2019-11, Vol.25 (11), p.1-17, Article 330

2019

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Theoretical investigation into the solvent effect on the thermal decomposition of RDX in tetrahydrofuran, acetone, toluene, and benzene

Journal of molecular modeling, 2021-12, Vol.27 (12), p.343-343, Article 343

2021

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Theoretical insight into the BH3·HCN adsorption on the Co(100) and Co(110) surfaces as hydrogen storage

Journal of molecular modeling, 2017-04, Vol.23 (4), p.1-10, Article 126

2017

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Theoretical investigation into the cooperativity effect of 1,4-dimethoxy-d-glucosamine complex with Na+ and H2O

Journal of molecular modeling, 2020-08, Vol.26 (8), p.203-203, Article 203

2020

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Theoretical prediction of the trigger linkages, surface electrostatic potentials, and explosive sensitivities of 1,4-dinitroimidazole-N-oxide in the external electric fields

Journal of molecular modeling, 2019-12, Vol.25 (12), p.1-15, Article 368

2019

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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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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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Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields

Journal of molecular modeling, 2021-02, Vol.27 (3), p.85-85, Article 85

2021

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Theoretical evaluation to improve the performance of composite wax powder: cooperativity effects involving the strong Na+···π/σ and weak hydrogen-bonding interactions in the complex of graphene oxide with Na+ and CH4

Molecular physics, 2020-02, Vol.118 (3)

2020

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Experimental and theoretical investigation into the response to shock wave for booster explosives JO9C, JH14, JH6, and insensitive RDX

Journal of molecular modeling, 2022-11, Vol.28 (11), p.375-375, Article 375

2022

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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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Polymerization-induced clusteroluminescence of poly(cyclic carbonate)s

Journal of materials chemistry. C, Materials for optical and electronic devices, 2023-10, Vol.11 (38), p.13142-1315

2023

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A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field

Journal of molecular modeling, 2021, Vol.27 (1), p.4-4, Article 4

2021

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Theoretical prediction of the impact sensitivities of energetic C-nitro compounds

Journal of molecular modeling, 2020-08, Vol.26 (8), p.219-219, Article 219

2020

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Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory

Journal of molecular modeling, 2020-07, Vol.26 (7), p.190-190, Article 190

2020

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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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Theoretical investigation into the cooperativity effect between the intermolecular π∙π and H-bonding interactions in the curcumin∙cytosine∙H2O system

Journal of molecular modeling, 2018-10, Vol.24 (10), p.1-14, Article 298

2018

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Theoretical investigation of the safety of nitroguanidine-based PBXs containing the nonpolar desensitizing agent polytetrafluoroethylene

Journal of molecular modeling, 2017-12, Vol.23 (12), p.346-10, Article 346

2017

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One‐Step Synthesis of White‐Light‐Emitting Carbon Dots for White LEDs with a High Color Rendering Index of 97

Finite Temperature String with Order Parameter as Collective Variables for Molecular Crystal: A Case of Polymorphic Transformation of TNT under External Electric Field

Strong External Electric Fields Reduce Explosive Sensitivity: A Theoretical Investigation into the Reaction Selectivity in NH2NO2∙∙∙NH3

Finite temperature string by K -means clustering sampling with order parameters as collective variables for molecular crystals: application to polymorphic transformation between β-CL-20 and ε-CL-20

Cooperativity effect of the π⋯π interaction between drug and DNA on intercalative binding induced by H-bonds: a QM/QTAIM investigation of the curcumin⋯adenine⋯H2O model system

A correction into “Theoretical prediction of the trigger linkage, cage strain and explosive sensitivity of CL-20 in the external electric fields”

A dynamic and electrostatic potential prediction of the prototropic tautomerism between imidazole 3-oxide and 1-hydroxyimidazole in external electric field

Theoretical investigation into the solvent effect on the thermal decomposition of RDX in tetrahydrofuran, acetone, toluene, and benzene

Theoretical insight into the BH3·HCN adsorption on the Co(100) and Co(110) surfaces as hydrogen storage

Theoretical investigation into the cooperativity effect of 1,4-dimethoxy-d-glucosamine complex with Na+ and H2O

Theoretical prediction of the trigger linkages, surface electrostatic potentials, and explosive sensitivities of 1,4-dinitroimidazole-N-oxide in the external electric fields

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

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

Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields

Theoretical evaluation to improve the performance of composite wax powder: cooperativity effects involving the strong Na+···π/σ and weak hydrogen-bonding interactions in the complex of graphene oxide with Na+ and CH4

Experimental and theoretical investigation into the response to shock wave for booster explosives JO9C, JH14, JH6, and insensitive RDX

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

Polymerization-induced clusteroluminescence of poly(cyclic carbonate)s

A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field

Theoretical prediction of the impact sensitivities of energetic C-nitro compounds

Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory

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)

Theoretical investigation into the cooperativity effect between the intermolecular π∙π and H-bonding interactions in the curcumin∙cytosine∙H2O system

Theoretical investigation of the safety of nitroguanidine-based PBXs containing the nonpolar desensitizing agent polytetrafluoroethylene

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