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Computational Design of High Energy RDX-Based Derivatives: Property Prediction, Intermolecular Interactions, and Decomposition Mechanisms

Molecules (Basel, Switzerland), 2021-11, Vol.26 (23), p.7199

2021

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Effects of Nanoparticle Size on the Thermal Decomposition Mechanisms of 3,5-Diamino-6-hydroxy-2-oxide-4-nitropyrimidone through ReaxFF Large-Scale Molecular Dynamics Simulations

Molecules (Basel, Switzerland), 2023-12, Vol.29 (1), p.56

2023

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Effects of Cocrystallization on the Structure and Properties of Melt-Cast Explosive 2,4-Dinitroanisole: A Computational Study

Molecules (Basel, Switzerland), 2022-12, Vol.27 (24), p.9010

2022

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Simulations of Femtosecond-Laser Near-Field Ablation Using Nanosphere under Dynamic Excitation

Materials, 2024-07, Vol.17 (15), p.3626

2024

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Structural Transformations and Absorption Properties of Crystalline 7‑Amino-6-nitrobenzodifuroxan under High Pressures

Journal of physical chemistry. C, 2013-08, Vol.117 (33), p.16830-16839

2013

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Twisted-Planar-Twisted expanded porphyrinoid dimer as a rudimentary reaction-based methanol indicator

Nature communications, 2020-10, Vol.11 (1), p.5289-5289, Article 5289

2020

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A novel universal colorimetric sensor for simultaneous dual target detection through DNA-directed self-assembly of graphene oxide and magnetic separation

Chemical communications (Cambridge, England), 2017-07, Vol.53 (52), p.7096-7099

2017

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Skeletal Rearrangement of Twisted Thia‐Norhexaphyrin: Multiply Annulated Polypyrrolic Aromatic Macrocycles

Angewandte Chemie International Edition, 2019-04, Vol.58 (18), p.5925-5929

International ed. in English, 2019

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Electrochemistry and Catalytic Properties for Dioxygen Reduction Using Ferrocene-Substituted Cobalt Porphyrins

Inorganic chemistry, 2014-08, Vol.53 (16), p.8600-8609

2014

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Tuning the synthetic cobalt(III)corroles electroreductive catalyzed lindane dehalogenation reactivity through meso-substituents

Journal of electroanalytical chemistry (Lausanne, Switzerland), 2016-08, Vol.774, p.58-65

2016

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Highly efficient C Cl bond cleavage and unprecedented C C bond cleavage of environmentally toxic DDT through molecular electrochemical catalysis

Applied catalysis. A, General, 2017-09, Vol.545, p.44-53

2017

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Cavitation Erosion Prevention Using Laser Shock Peening: Development of a Predictive Evaluation System

Materials, 2023-07, Vol.16 (14), p.5096

2023

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Synthesis, Characterization, and Electrochemistry of the Manganese(I) Complexes of meso-Substituted [14]Tribenzotriphyrins(2.1.1)

Chemistry : a European journal, 2015-01, Vol.21 (5), p.2045-2051

2015

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Neo-N-confused Phlorins and Phlorinone: Rational Synthesis and Tunable Properties

Organic letters, 2017-02, Vol.19 (3), p.650-653

2017

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meso-Tetrakis-(pentafluorophenyl)porphyrin iron(III) chloride electrocatalyzed dechlorination of DDT: Rational molecule design towards enhanced removal of environmental harmful organochlorides

Journal of electroanalytical chemistry (Lausanne, Switzerland), 2016-04, Vol.766, p.135-140

2016

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Accelerating electrocatalytic reduction of nitrate to ammonia by utilizing steric hindrance in single boron-decorated 2H/1T-MoS2: A theoretical insight

Applied surface science, 2022-09, Vol.596, p.153624, Article 153624

2022

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Synthesis and electrochemistry of meso-substitutes dipyrromethene nickel (II) complexes

Polyhedron, 2015-12, Vol.102, p.578-582

2015

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Coupling effect of high temperature and pressure on the decomposition mechanism of crystalline HMX

Energetic materials frontiers, 2020-09, Vol.1 (2), p.90-94

2020

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Dysprosium Heteroleptic Corrole-Phthalocyanine Triple-Decker Complexes: Synthesis, Crystal Structure, and Electrochemical and Magnetic Properties

Inorganic chemistry, 2017-10, Vol.56 (19), p.11503-11512

2017

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Self-assembled organic nanostructures and nonlinear optical properties of heteroleptic corrole–phthalocyanine europium triple-decker complexes

Dyes and pigments, 2015-10, Vol.121, p.38-45

2015

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Synthesis and Characterization of Palladium(II) Complexes of meso-Substituted [14]Tribenzotriphyrin(2.1.1)

Inorganic chemistry, 2015-12, Vol.54 (24), p.11852-11858

2015

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A new class of rare earth tetrapyrrole sandwich complexes containing corrole and phthalocyanine macrocycles: synthesis, physicochemical characterization and X-ray analysis

Chemical communications (Cambridge, England), 2015-02, Vol.51 (12), p.2411-2413

2015

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Unraveling the adhesive properties, thermal stability, and initial diffusion mechanisms of Al/NiO nanothermites with various dominant surfaces: A first-principles study

Applied surface science, 2022-11, Vol.603, p.154399, Article 154399

2022

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Thermal decomposition mechanisms of benzotrifuroxan:2,4,6-trinitrotoluene cocrystal using quantum molecular dynamics simulations

Chemical physics letters, 2021-09, Vol.778, p.138820, Article 138820

2021

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Recent advances in studying the nonnegligible role of noncovalent interactions in various types of energetic molecular crystals

CrystEngComm, 2022-09, Vol.24 (35), p.6119-6136

2022

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Computational Design of High Energy RDX-Based Derivatives: Property Prediction, Intermolecular Interactions, and Decomposition Mechanisms

Effects of Nanoparticle Size on the Thermal Decomposition Mechanisms of 3,5-Diamino-6-hydroxy-2-oxide-4-nitropyrimidone through ReaxFF Large-Scale Molecular Dynamics Simulations

Effects of Cocrystallization on the Structure and Properties of Melt-Cast Explosive 2,4-Dinitroanisole: A Computational Study

Simulations of Femtosecond-Laser Near-Field Ablation Using Nanosphere under Dynamic Excitation

Structural Transformations and Absorption Properties of Crystalline 7‑Amino-6-nitrobenzodifuroxan under High Pressures

Twisted-Planar-Twisted expanded porphyrinoid dimer as a rudimentary reaction-based methanol indicator

A novel universal colorimetric sensor for simultaneous dual target detection through DNA-directed self-assembly of graphene oxide and magnetic separation

Skeletal Rearrangement of Twisted Thia‐Norhexaphyrin: Multiply Annulated Polypyrrolic Aromatic Macrocycles

Electrochemistry and Catalytic Properties for Dioxygen Reduction Using Ferrocene-Substituted Cobalt Porphyrins

Tuning the synthetic cobalt(III)corroles electroreductive catalyzed lindane dehalogenation reactivity through meso-substituents

Highly efficient C Cl bond cleavage and unprecedented C C bond cleavage of environmentally toxic DDT through molecular electrochemical catalysis

Cavitation Erosion Prevention Using Laser Shock Peening: Development of a Predictive Evaluation System

Synthesis, Characterization, and Electrochemistry of the Manganese(I) Complexes of meso-Substituted [14]Tribenzotriphyrins(2.1.1)

Neo-N-confused Phlorins and Phlorinone: Rational Synthesis and Tunable Properties

meso-Tetrakis-(pentafluorophenyl)porphyrin iron(III) chloride electrocatalyzed dechlorination of DDT: Rational molecule design towards enhanced removal of environmental harmful organochlorides

Accelerating electrocatalytic reduction of nitrate to ammonia by utilizing steric hindrance in single boron-decorated 2H/1T-MoS2: A theoretical insight

Synthesis and electrochemistry of meso-substitutes dipyrromethene nickel (II) complexes

Coupling effect of high temperature and pressure on the decomposition mechanism of crystalline HMX

Dysprosium Heteroleptic Corrole-Phthalocyanine Triple-Decker Complexes: Synthesis, Crystal Structure, and Electrochemical and Magnetic Properties

Self-assembled organic nanostructures and nonlinear optical properties of heteroleptic corrole–phthalocyanine europium triple-decker complexes

Synthesis and Characterization of Palladium(II) Complexes of meso-Substituted [14]Tribenzotriphyrin(2.1.1)

A new class of rare earth tetrapyrrole sandwich complexes containing corrole and phthalocyanine macrocycles: synthesis, physicochemical characterization and X-ray analysis

Unraveling the adhesive properties, thermal stability, and initial diffusion mechanisms of Al/NiO nanothermites with various dominant surfaces: A first-principles study

Thermal decomposition mechanisms of benzotrifuroxan:2,4,6-trinitrotoluene cocrystal using quantum molecular dynamics simulations

Recent advances in studying the nonnegligible role of noncovalent interactions in various types of energetic molecular crystals

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