X. Ju

发表

Looking for high-energy density compounds among hexaazaadamantane derivatives with CN, NC, and ONO2 groups

Xiao Xu, Heming Xiao, Xiufang Ma, 2006 .

Density functional theory studies on dioxygen difluoride and other fluorine/oxygen binary compounds: Availability and shortcoming

Heming Xiao, X. Ju, Zunyao Wang, 2007 .

Theoretical studies on heats of formation, group interactions, and bond dissociation energies in neopentyl difluoroamino compounds

Heming Xiao, X. Ju, Xiao‐Wei Fan, 2006 .

Theoretical study of the structures and properties of cyclic nitramines: Tetranitrotetraazadecalin (TNAD) and its isomers

X. Gong, Heming Xiao, X. Ju, 2005 .

Theoretical studies on the vibrational spectra, thermodynamic properties, detonation properties, and pyrolysis mechanisms for polynitroadamantanes.

X. Gong, Xiao Xu, Heming Xiao, 2005, The journal of physical chemistry. A.

Theoretical studies on the structures, thermodynamic properties, detonation properties, and pyrolysis mechanisms of spiro nitramines.

X. Gong, Heming Xiao, X. Ju, 2006, The journal of physical chemistry. A.

Computational studies on polynitrohexaazaadmantanes as potential high energy density materials.

X. Gong, Heming Xiao, X. Ju, 2006, The journal of physical chemistry. A.

Theoretical Studies on Structures and Relative Stability for Polynitrohexaazaadamantanes

Guixiang Wang, Heming Xiao, X. Ju, 2006 .

Crystal density predictions for nitramines based on quantum chemistry.

X. Gong, Heming Xiao, X. Ju, 2007, Journal of hazardous materials.

Adsorption of carbon dioxide on Al12X clusters studied by density functional theory: effect of charge and doping.

X. Ju, Jian-Ying Zhao, Yu Zhang, 2013, The journal of physical chemistry. A.

DFT study on cooperativity in the interactions of hydrazoic acid clusters

Xue-Hai Ju, X. Gong, Heming Xiao, 2003 .

Intermolecular interaction of hydrazine dimers: a comparative theoretical study

Heming Xiao, Xue-Hai Ju, Heming Xiao, 2002 .

Construction of a Z-scheme 1D/2D FeV3O8/g-C3N4 composite for ibuprofen degradation: mechanism insight, theoretical calculation and degradation pathway

X. Ju, Mingzhu Xia, Fengyun Wang, 2021 .

Crystal morphology prediction of 2,2′,4,4′,6,6’-hexanitrostilbene (HNS) by molecular scale simulation

X. Ju, F. Zhao, Si‐yu Xu, 2020, Journal of Molecular Modeling.

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

X. Ju, F. Zhao, C. Ye, 2020 .

DIFFUSION OF NH2NO2 ON AL (111) SURFACE: MOLECULAR DYNAMICS STUDY

X. Ju, Wei Zhou, Wei Zhou, 2016 .

Theoretical study on the light harvesting efficiency of zinc porphyrin sensitizers for DSSCs

X. Ju, B. M. Heron, K. Chaitanya, 2014 .

Theoretical investigation of congener-specific soil sorption of polychlorinated biphenyls by DFT computation and potent QSAR analyses

X. Ju, F. Wang, Xing-lun Yang, 2016, Journal of Soils and Sediments.

Theoretical Investigation on Charge Transfer Properties of 1,3,5-Tripyrrolebenzene (TPB) and its Derivatives with Electron-withdrawing Substituents

X. Ju, Jun Yin, K. Chaitanya, 2016 .

DFT study on the structure-toxicity relationship of dioxin compounds using PLS analysis

X. Ju, C. Gu, X. Jiang, 2007, SAR and QSAR in environmental research.

Theoretical investigation on the crystal structures and electron transfer properties of cyanated TTPO and their selenium analogs

X. Ju, Jun Yin, K. Chaitanya, 2016, Journal of Materials Science.

Theoretical study of the fluorination effect on charge transport properties in fused thiophene derivatives

X. Ju, Jun Yin, K. Chaitanya, 2015 .

DFT studies of the adsorption and dissociation of H2O on the Al13 cluster: origins of this reactivity and the mechanism for H2 release

X. Ju, Jian-Ying Zhao, F. Zhao, 2013, Journal of Molecular Modeling.

Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

X. Ju, F. Zhao, Si‐yu Xu, 2020, RSC advances.

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

W. Goddard, X. Ju, C. Ye, 2015 .

Theoretical design of benzo[1,2-b:3,4-b':5,6-b'']tristhianaphthene and its derivatives as high performance organic semiconductors

X. Ju, Jun Yin, K. Chaitanya, 2015 .

Structures and charge transport properties of “selenosulflower” and its selenium analogue “selflower”: computer-aided design of high-performance ambipolar organic semiconductors

X. Ju, Jun Yin, K. Chaitanya, 2015 .

Charge transport properties of 5,6,7-trithiapentacene-13-one (TTPO) and its fluorinated derivatives

X. Ju, Jun Yin, K. Chaitanya, 2015 .

Theoretical investigations on charge-transfer properties of pentacenequinone derivatives as n-type organic semiconductors

X. Ju, Jun Yin, Yongke Hu, 2014, Journal of Molecular Modeling.

A DFT study of adsorption and decomposition of nitroamine molecule on Mg(001) surface

X. Ju, F. Zhao, Su-qin Zhou, 2014, Structural Chemistry.

Can elongation of the π-system in triarylamine derived sensitizers with either benzothiadiazole and/or ortho-fluorophenyl moieties enrich their light harvesting efficiency? – a theoretical study

X. Ju, B. M. Heron, K. Chaitanya, 2015 .

QSPR Study on the Aqueous Solubility (−lgSw) and n-Octanol/Water Partition Coefficients (lgKow) of Polychlorinated Dibenzo-p-dioxins (PCDDs)

X. Ju, Zunyao Wang, G. Yang, 2007 .

Estimation of the aqueous solubility (-lgSw) of all polychlorinated dibenzo-furans (PCDF) and polychlorinated dibenzo-p-dioxins (PCDD) congeners by density functional theory

X. Ju, Zunyao Wang, G. Yang, 2006 .

Theoretical investigations on the phase transition of pure and Li-doped AlH3

X. Ju, F. Zhao, Si‐yu Xu, 2017 .

Theoretical study of the geometries and decomposition energies of CO₂ on Al₁₂X: doping effect of Al₁₂X.

X. Ju, Jian-Ying Zhao, F. Zhao, 2014, Journal of molecular graphics & modelling.

Density functional theory studies of methanol adsorption and decomposition mechanism on Al 13 clusters

X. Ju, F. Zhao, C. Ye, 2014 .

Density-Functional Study of Structural and Electronic Properties of the ZrnAl ±m Clusters

X. Ju, F. Zhao, Si‐yu Xu, 2016 .

Density Functional Theory Study of Intermolecular Interaction between RDX and H2O

X. Ju, Xiu-Lin Zeng, 2013 .

Predictable Catalysis of Electron‐Rich Palladium Catalyst toward Aldehydes Hydrogenation

X. Ju, Yan Zhu, Tao Wang, 2019, ChemCatChem.

Theoretical investigations of charge carrier transport in organic semiconductors of naphthalene bisimides N-substituted with alkoxyphenyl groups

X. Ju, Jun Yin, K. Chaitanya, 2015 .

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

X. Ju, Fenggang Zhao, C. Ye, 2022, Surfaces and Interfaces.

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

X. Ju, F. Zhao, C. Ye, 2020 .

Computational study of substituted 2,2'-bi-1H-imidazole as high energetic materials

X. Ju, Zunyao Wang, Xiao‐Wei Fan, 2009 .

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

X. Ju, Fenggang Zhao, C. Ye, 2014 .

Adsorption and Decomposition Mechanism of 1,1‐Diamino‐2,2‐dinitroethylene on Al(111) Surface by Periodic DFT Calculations

X. Ju, F. Zhao, C. Ye, 2012 .

Periodic DFT study of adsorption of nitroamine molecule on α-Al2O3(0 0 1) surface

X. Ju, F. Zhao, Si‐yu Xu, 2012 .

Adsorption of 2,4,6-trinitrotoluene on Al(111) ultrathin film: periodic DFT calculations

X. Ju, F. Zhao, J. Yi, 2012, Structural Chemistry.

Three-dimension hierarchical composite via in-situ growth of Zn/Al layered double hydroxide plates onto polyaniline-wrapped carbon sphere for efficient naproxen removal.

X. Ju, Mingzhu Xia, Fengyun Wang, 2021, Journal of hazardous materials.

Molecular reaction dynamics simulation of thermal decomposition for aluminiferous RDX composites

X. Ju, F. Zhao, Si‐yu Xu, 2020 .

DFT Study of the Group Interactions in 1,3,5-Triamino-2,4,6- trinitrobenzene and 1,3,5-Triamino-2,4,6-tridifluoroaminobenzene

Heming Xiao, X. Ju, Zunyao Wang, 2007 .

First-Principles Study of Properties of Alpha Uranium Crystal and Seven Alpha Uranium Surfaces

X. Ju, Shanqisong Huang, 2017 .

Theoretical investigations on charge transfer properties of fluorinated perylene diimides

X. Ju, Jun Yin, K. Chaitanya, 2016 .

DFT investigation on heats of formation and group interactions of polyisocyanoadamantanes with respect to isocyano substituents

X. Ju, Zunyao Wang, Hui-Ming Zhao, 2007 .

Heat of formations and group interactions of polydifluoroaminoadamantanes: First-principle predictions

Heming Xiao, X. Ju, G. Ji, 2006 .

Theoretical study on charge mobilities of pentafluorophenyl-appended bisthiazole derivatives

X. Ju, Jun Yin, K. Chaitanya, 2015 .

Optimizing the molecular structure and packing style of a crystal by intramolecular cyclization from picrylhydrazone to indazole

X. Ju, Pengju Yang, Jie Tang, 2019, CrystEngComm.

Boosting Performance and Safety of Energetic Materials by Polymorphic Transition

X. Ju, Jie Tang, Hongwei Yang, 2019, Crystal Growth & Design.

Vibrational spectra and static vibrational contribution to first hyperpolarizability of naphthopyrans — A combined experimental and DFT study.

X. Ju, C. D. Gabbutt, B. M. Heron, 2013 .

DFT and ab initio study on non-linear optical (NLO) properties of some organic complexes with different conjugate linker and substituent groups

X. Ju, Zhengjin Jiang, Guo-dong Tang, 2012 .

Computational investigation on 2,6-diamino-3,5-dinitropyridine-1-oxide crystal

X. Ju, Su-qin Zhou, Zhi-Wei He, 2010 .

Computational Investigation on 2,4,6‐Trinitrochlorobenzene Crystal

Heming Xiao, X. Ju, L. Qiu, 2006 .

Periodic DFT approach to benzotrifuroxan crystal

Litao Chen, Heming Xiao, X. Ju, 2005 .

Theoretical Study on Intermolecular Interactions of Methyl Azide Dimers

X. Gong, Heming Xiao, X. Ju, 2003 .

A density functional study of substituted pyrazole derivatives

X. Ju, Zunyao Wang, Xiao‐Wei Fan, 2009 .

Synthesis and characterization of 1,1′-azobis(5-methyltetrazole)

X. Ju, Chunxu Lu, Hongwei Yang, 2012 .

Computational Study of Coordinated Ni(II) Complex with High Nitrogen Content Ligands

X. Ju, Jia-Hai Ye, B. Tang, 2011, ISRN organic chemistry.

Nitrogen-rich polycyclic pentazolate salts as promising energetic materials: theoretical investigating

X. Ju, Chengguo Sun, Bingcheng Hu, 2022, Journal of Molecular Modeling.

Novel Energetic Compounds Based on 5-Methyl-1-Aminotetrazole

X. Ju, Chunxu Lu, Hongwei Yang, 2015 .

N-Trinitroethyl-substituted azoxyfurazan: high detonation performance energetic materials

X. Ju, Chunxu Lu, Zhixin Wang, 2015 .

Synthesis and characterization of a new family of energetic salts based on a guanidinium cation containing a picryl moiety

X. Ju, Chunxu Lu, Zhixin Wang, 2015 .

4-(1-Amino-5-aminotetrazolyl)methyleneimino-3-methylfuroxan and Its Derivatives: Synthesis, Characterization, and Energetic Properties

X. Ju, Chunxu Lu, Hongwei Yang, 2014 .

1D Energetic Metal‐Organic Framework: Sodium 6‐Nitro‐5‐oxidopyrazolo[3,4‐c][1,2,5]oxadiazol‐4‐ide with Good Thermal Stability

X. Ju, Chunxu Lu, Jiaheng Zhang, 2017 .

Theoretical Studies on Electronic Structure and Absorption Spectrum of Prototypical Technetium-Diphosphonate Complex 99m Tc-MDP

X. Gong, X. Ju, L. Qiu, 2011 .

A study of N-trinitroethyl-substituted aminofurazans: high detonation performance energetic compounds with good oxygen balance

X. Ju, Chunxu Lu, Zhixin Wang, 2015 .

Hierarchical Self-Assembly of Cyclodextrin and Dimethylamino-Substituted Arylene-Ethynylene on N-doped Graphene for Synergistically Enhanced Electrochemical Sensing of Dihydroxybenzene Isomers.

X. Ju, Juanjuan Gao, Haiou Song, 2017, ACS applied materials & interfaces.

QSARs for the toxicity of polychlorinated dibenzofurans through DFT-calculated descriptors of polarizabilities, hyperpolarizabilities and hyper-order electric moments.

X. Ju, Xin Jiang, Gui-fen Yu, 2007, Chemosphere.

Density functional study of O2 molecule and O atom adsorption on α-U(0 0 1) surface

X. Ju, Si‐yu Xu, Xiu-Lin Zeng, 2016 .

Amino-nitramino functionalized triazolotriazines: a good balance between high energy and low sensitivity.

X. Ju, Hongwei Yang, Zaichao Zhang, 2018, Dalton transactions.

Toward homogenous AlN via reaction of Al nanoparticles with N 2 and NH 3 : Reactive molecular dynamics simulation

X. Ju, F. Zhao, Si‐yu Xu, 2021, Journal of the American Ceramic Society.

Initial oxidation of nano-aluminum particles by H2O/H2O2: Molecular dynamics simulation

X. Ju, F. Zhao, Si‐yu Xu, 2020 .

Theoretical Study on Intermolecular Interactions and Thermodynamic Properties of Difluoroamine Complex

Heming Xiao, X. Ju, Q. Xia, 2010 .

Ab initio study on intermolecular interactions of energetic clusters

Heming Xiao, X. Ju, 2002 .

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

X. Ju, F. Zhao, C. Ye, 2021 .

Encapsulating aluminum nanoparticles into carbon nanotubes for combustion: a molecular dynamics study.

X. Ju, F. Zhao, Si‐yu Xu, 2021, Physical chemistry chemical physics : PCCP.

Atomistic insight into shell–core evolution of aluminum nanoparticles in reaction with gaseous oxides at high temperature

X. Ju, F. Zhao, Si‐yu Xu, 2020, Journal of Materials Science.

Molecular dynamics insight into the evolution of AlH3 nanoparticles in the thermal decomposition of insensitive energetic materials

X. Ju, F. Zhao, Si‐yu Xu, 2021, Journal of Materials Science.

Atomic insights into the combustion behavior of Al nano-droplets with H2O vapor at high temperature

X. Ju, Fenggang Zhao, Si‐yu Xu, 2022, Applied Surface Science.

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

X. Ju, F. Zhao, C. Ye, 2019, International Journal of Hydrogen Energy.

Reactive molecular dynamics simulation of thermal decomposition for nano-AlH3/TNT and nano-AlH3/CL-20 composites

X. Ju, F. Zhao, Si‐yu Xu, 2019, Journal of Materials Science.

Reactive molecular dynamics simulation of thermal decomposition for nano-aluminized explosives.

X. Ju, F. Zhao, Q. An, 2018, Physical chemistry chemical physics : PCCP.

Molecular Modeling on Morphology of 3,4-Bis(3-nitrofurazan-4-yl)furoxan Crystals in Dichloroethane or Benzene Mixture Solvents

X. Ju, F. Zhao, Si‐yu Xu, 2019, Journal of Molecular Modeling.

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

X. Ju, F. Zhao, C. Ye, 2013, Journal of Molecular Modeling.

Molecular dynamics simulation on the reaction of nano-aluminum with water: size and passivation effects

X. Ju, F. Zhao, Si‐yu Xu, 2019, RSC advances.

Molecular dynamic simulation for thermal decomposition of RDX with nano-AlH3 particles.

X. Ju, F. Zhao, Si‐yu Xu, 2018, Physical chemistry chemical physics : PCCP.

Molecular structure of 4-amino-1,2,4-triazol-5-one and a density-functional theoretical investigation of its dimers and crystal band structure

Heming Xiao, X. Ju, Hai-xia Ma, 2008 .

Theoretical study on intramolecular hydrogen transfer of 1-methylbutyl peroxide radical

Xue-Hai Ju, X. Ju, F. Zhao, 2013, Petroleum Chemistry.

ReaxFF study on combustion mechanism of ethanol/nitromethane

X. Ju, F. Zhao, C. Ye, 2021 .

Ab Initio Study on Interactions in Difluoroamine Clusters from one to four Molecules

Heming Xiao, X. Ju, 2002 .

A theoretical study on nitration mechanism of benzene and solvent effects

Litao Chen, X. Ju, G. Ji, 2003 .

Density functional theory study on (LiNH2)n (n = 1–5) clusters

X. Ju, T. Hu, Su-qin Zhou, 2011, Journal of molecular modeling.

Density Functional Theory Study of Solvent Effects on the Structure and Vibrational Frequencies of Tetranitrotetraazabicyclooctane “bicyclo-HMX”

Heming Xiao, X. Ju, L. Qiu, 2005 .

Theoretical Studies on Energetic Property and Stability of Pyrazine and Pyridine Derivatives

X. Ju, Xiao‐Wei Fan, C. Gu, 2010 .

DENSITY FUNCTIONAL THEORY STUDY OF THE INTERACTION BETWEEN 3-NITRO-1,2,4-TRIAZOLE-5-ONE AND WATER

X. Gong, Heming Xiao, X. Ju, 2005 .

A density-functional theory investigation of 3-nitro-1,2,4-triazole-5-one dimers and crystal.

Heming Xiao, X. Ju, Lina Xu, 2004, The Journal of chemical physics.

A density functional theory investigation of 1,1-diamino-2,2-dinitroethylene dimers and crystal

Heming Xiao, X. Ju, Q. Xia, 2003 .

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

W. Goddard, X. Ju, C. Ye, 2015 .

Experimental and theoretical studies on a novel helical architecture driven by hydrogen and halogen bonding interactions

X. Ju, L. Qiu, Qingzhu Liu, 2016, Journal of Chemical Sciences.

Facile synthesis of triazine-based microporous organic network for high-efficient adsorption of flumequine and nadifloxacin: A comprehensive study on adsorption mechanisms and practical application potentials.

X. Ju, Bolong Liang, S. Liang, 2023, Chemosphere.

Theoretical Study on the Mechanism for the Formation of Nitro Compounds in Red Oil

X. Ju, Hong-Bin Tang, M. Tian, 2020, Journal of Chemistry.

Compounds based on 3-amino-4-(5-methyl-1,2,4-oxadiazol-3-yl)furazan as insensitive energetic materials

X. Ju, Chunxu Lu, Hongwei Yang, 2017 .

Synthesis and characterization of a new family of energetic salts based on guanidinium cation containing furoxanyl functionality

X. Ju, Chunxu Lu, Zhixin Wang, 2014 .

A Facile and Versatile Synthesis of Energetic Furazan-Functionalized 5-Nitroimino-1,2,4-Triazoles.

X. Ju, P. Yin, J. Shreeve, 2017, Angewandte Chemie.

Theoretical Study on Thermodynamic and Detonation Properties of Polynitrocubanes

X. Ju, Zunyao Wang, 2009 .

Synthesis and characterization of a stable, catenated N11 energetic salt.

X. Ju, Chunxu Lu, Hongwei Yang, 2013, Angewandte Chemie.

An interesting 1,4,2,5-dioxadiazine-furazan system: structural modification by incorporating versatile functionalities.

X. Ju, Chunxu Lu, Hongwei Yang, 2017, Dalton transactions.

An interesting ring cleavage of a 1,2,4-oxadiazole ring

X. Ju, Chunxu Lu, Hongwei Yang, 2017 .

Theoretical research about nonmetallic energetic salts with pentazolate anion

X. Ju, Bingcheng Hu, Chong Zhang, 2021, Journal of Molecular Modeling.

Theoretical screening of bistriazole-derived energetic salts with high energetic properties and low sensitivity

X. Ju, Xiao‐Hong Li, Cong Zhang, 2019, RSC advances.

Theoretical design of bistetrazole diolate derivatives as novel non-nitro energetic salts with low sensitivity

X. Ju, Q. Xia, Xiaoling Xing, 2018, Structural Chemistry.

Theoretical Study of High-nitrogen Salts Composed of Ammonium Cations and Pyrazole-derived Anions

X. Ju, F. Zhao, Si‐yu Xu, 2018 .

Theoretical Investigation of Energetic Salts with Pentazolate Anion

X. Ju, Bingcheng Hu, Chong Zhang, 2020, Molecules.

Synthesis and characterization of new energetic derivatives containing a high nitrogen content moiety and picryl group: a new strategy for incorporating the picryl functionality

X. Ju, Chunxu Lu, Zhixin Wang, 2014 .

A novel N–N bond cleavage in 1,5-diaminotetrazole: synthesis and characterization of 5-picrylamino-1,2,3,4-tetrazole (PAT)

X. Ju, Hui Huang, Chunxu Lu, 2014 .

Theoretical design of novel energetic salts derived from bicyclo-HMX

X. Ju, F. Zhao, Si‐yu Xu, 2018, Journal of Molecular Modeling.

Synthesis of high-performance insensitive energetic materials based on nitropyrazole and 1,2,4-triazole

X. Ju, Bo-Zhou Wang, Hongwei Yang, 2019, New Journal of Chemistry.

Theoretical design of high-nitrogen energetic molecules: Performance prediction of pentazole-based derivatives

X. Ju, Chengguo Sun, Bingcheng Hu, 2021 .

Oxygen adsorption and diffusion on an Al(111) surface and subsurface: a theoretical study

X. Ju, F. Zhao, Si‐yu Xu, 2016 .

A density functional theory study of adsorption and dissociation of isopropyl nitrate on an Al(111) surface

X. Ju, F. Zhao, Si‐yu Xu, 2015 .

Theoretical Study of 4,10-Dinitro-2,6,8,12-tetraoxa-4,10-diaza-tetracyclododecane (TEX)

X. Ju, Hong-xu Gao, Xiu-Lin Zeng, 2012 .

Electronic mobilities of fluorinated oligoacenes

X. Ju, Xin Liao, 2013 .

Access to novel graphene-like sheet of hydroboron: first-principles investigation.

X. Ju, F. Zhao, Si‐yu Xu, 2015, Chemistry, an Asian journal.

Structures and properties of (H2GaN3)n (n = 1–4) clusters: A DFT study

X. Gong, Heming Xiao, X. Ju, 2004 .

Peroxymonosulfate activation through 2D/2D Z-scheme CoAl-LDH/BiOBr photocatalyst under visible light for ciprofloxacin degradation.

X. Ju, Mingzhu Xia, Fengyun Wang, 2021, Journal of hazardous materials.

Density functional theory study of piperidine and diazocine compounds.

Heming Xiao, X. Ju, Xiao‐Wei Fan, 2008, Journal of hazardous materials.

Thermal Decomposition Mechanism of 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane Accelerated by Nano-Aluminum Hydride (AlH3): ReaxFF-Lg Molecular Dynamics Simulation

X. Ju, F. Zhao, Si‐yu Xu, 2020, ACS omega.

Density functional theory study on (Mg(BH4))n (n = 1–4) clusters as a material for hydrogen storage

X. Ju, Xiao‐Hong Li, 2013 .

Periodic DFT approaches to crystalline alkali metal azides

Heming Xiao, Xue-Hai Ju, Heming Xiao, 2002 .

QSARs for congener-specific toxicity of polyhalogenated dibenzo-p-dioxins with DFT and WHIM theory.

X. Gong, X. Ju, Cheng Sun, 2009, Ecotoxicology and environmental safety.

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

W. Goddard, X. Ju, C. Ye, 2015 .

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

X. Ju, F. Zhao, C. Ye, 2013, Journal of Molecular Modeling.

Theoretical study on stabilization mechanisms of nitrate esters using aromatic amines as stabilizers.

X. Ju, Xiao-long Fu, Xue-zhong Fan, 2017, Journal of hazardous materials.

Theoretical studies on four‐membered ring compounds with NF2, ONO2, N3, and NO2 groups

Xiao-Wei Fan, Xue-Hai Ju, X. Ju, 2008, J. Comput. Chem..

Theoretical study of the effect of π-linkers on triarylamine-based p-type D-π-A sensitiser

X. Ju, Q. Xia, Chang-Shan Zhang, 2020, Molecular Simulation.

Bromination and cyanation for improving electron transport performance of anthra-tetrathiophene

X. Ju, Jun Yin, K. Chaitanya, 2016 .

Computational Study of Picric Acid and Potassium Picrate

Heming Xiao, X. Ju, Xiao-Juan Xu, 2005 .

DFT investigations on the structure and properties of MBP dimers and crystal with strong hydrogen-bonding interactions

X. Ju, L. Qiu, Qingzhu Liu, 2015, Structural Chemistry.

Molecular Dynamic Simulation of Melting Points of Trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadacalin (TNAD) with Some Propellants

X. Ju, Xiao‐Hong Li, 2014 .

The Synthesis and Study of Compounds Based on 3,4-Bis(aminofurazano)furoxan

X. Ju, Chunxu Lu, Hongwei Yang, 2017 .

Reactive molecular dynamics simulation of thermal decomposition for nitromethane/nano-aluminum composites

X. Ju, F. Zhao, Si‐yu Xu, 2020, Journal of Molecular Modeling.

Accounts of the new aspects of nitromethane initiation reactivity

Svatopluk Zeman, X. Ju, Z. Friedl, 2009 .

Density functional study of H2 molecule and H atom adsorption on α‐U(001) surface

X. Ju, F. Zhao, Xiu-Lin Zeng, 2016 .

Atomic perspectives revealing the evolution behavior of aluminum nanoparticles in energetic materials

X. Ju, F. Zhao, Si‐yu Xu, 2021 .

Insight into the combustion mechanism of nitroglycerin/nano-aluminum composite materials

X. Ju, F. Zhao, Si‐yu Xu, 2020, Structural Chemistry.

Theoretical study on intermolecular interactions and thermodynamic properties of water–hydrogen peroxide clusters

Heming Xiao, X. Ju, Jijun Xiao, 2003 .

DFT study on structure and stability of MgBn±m clusters

X. Ju, F. Zhao, Yang-Yang Wu, 2014 .

Modulating Electronic Structure of Triazine-based Covalent Organic Frameworks for Photocatalytic Organic Transformations

X. Ju, Guixiang Wang, Liang Song, 2022, Journal of Materials Chemistry A.

A periodic DFT approach to octanitrocubane crystal

Heming Xiao, Xue-Hai Ju, Heming Xiao, 2003 .

Cage strain in nitro-substituted 1,3,5,7-tetraazacubanes

X. Ju, Xiao‐Wei Fan, L. Qiu, 2009 .

Strain energies of cubane derivatives with different substituent groups.

Heming Xiao, X. Ju, Xiao‐Wei Fan, 2008, Journal of hazardous materials.

Thermodynamic Property and Relative Stability of 76 Polybrominated Naphthalenes by Density Functional Theory

X. Ju, Zunyao Wang, Lifen Yuan, 2006 .

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

X. Ju, F. Zhao, C. Ye, 2020, Scientific Reports.

Prediction of nitroguanidine crystal habits in water and γ-butyrolactone by spiral growth model

X. Ju, F. Zhao, Si‐yu Xu, 2020 .

A Comparison of the Accuracy of Semi-empirical PM3, PDDG and PM6 methods in Predicting Heats of Formation for Organic Compounds

X. Ju, F. Zhao, Yang-Yang Wu, 2017 .

Ab initio study on the reaction of uranium with oxygen

X. Ju, Xiu-Lin Zeng, Shanqisong Huang, 2013, Journal of Radioanalytical and Nuclear Chemistry.

Picolinic acid as an efficient tridentate anchoring group adsorbing at Lewis acid sites and Brønsted acid sites of the TiO2 surface in dye-sensitized solar cells

X. Ju, Mingdao Zhang, Hegen Zheng, 2015 .

Theoretical investigation of fluorination effect on the charge carrier transport properties of fused anthra-tetrathiophene and its derivatives.

X. Ju, Jun Yin, K. Chaitanya, 2016, Journal of molecular graphics & modelling.

Molecular dynamics simulation on TKX-50/fluoropolymer

Xuezeng Song, X. Ju, Shengxiang Zhao, 2019, Modelling and Simulation in Materials Science and Engineering.

Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics.

W. Goddard, X. Ju, A. Jaramillo-Botero, 2021, Physical chemistry chemical physics : PCCP.

Easy methods to study the smart energetic TNT/CL-20 co-crystal

X. Ju, Y. Shu, Shijie Gao, 2013, Journal of Molecular Modeling.

Improved 3D-QSAR analyzes for the predictive toxicology of polybrominated diphenyl ethers with CoMFA/CoMSIA and DFT.

X. Ju, Cheng Sun, Xin Jiang, 2010, Ecotoxicology and environmental safety.

Improvement of photovoltaic performance of DSSCs by modifying panchromatic zinc porphyrin dyes with heterocyclic units

X. Ju, Mingdao Zhang, Hegen Zheng, 2014 .

Molecular dynamic simulations on the interaction between an HTPE polymer and energetic plasticizers in a solid propellant

X. Ju, Xiaolong Fu, X. Qi, 2015 .

DFT studies on doping effect of Al12X: adsorption and dissociation of H2O on Al12X clusters.

X. Ju, Jian-Ying Zhao, F. Zhao, 2013, The journal of physical chemistry. A.

Effects of heterocycles containing different atoms as π-bridges on the performance of dye-sensitized solar cells.

X. Ju, Mingdao Zhang, Hegen Zheng, 2015, Physical chemistry chemical physics : PCCP.

Atomic origin of the morphological evolution of aluminum hydride (AlH3) nanoparticles during oxidation using reactive force field simulations

X. Ju, F. Zhao, Si‐yu Xu, 2020 .

Theoretical study of nitrogen cation modified aromatics containing thiophene as π-linker for p-type photosensitizers

X. Ju, Jiang Zhao, Zheng Mei, 2019, Journal of Molecular Modeling.

A comparison of semiempirical and first principle methods for establishing toxicological QSARs of nitroaromatics

X. Gong, Heming Xiao, X. Ju, 2006 .

Theoretical Study of Effects of Anchoring Groups on Photovoltaic Properties of a Triarylamine-Based p-Type Sensitizer

X. Ju, Q. Xia, Su-qin Zhou, 2020, ACS omega.

Design of high performance p-type sensitizers with pyridinium derivatives as the acceptor by theoretical calculations

X. Ju, Q. Xia, Jiang Zhao, 2020, RSC advances.

Theoretical studies on triaryamine‐based p‐type D‐D‐π‐A sensitizer

X. Ju, Mingfei He, Chang-Shan Zhang, 2019, Journal of the Chinese Chemical Society.

Simulative Calculation of Mechanical Property, Binding Energy and Detonation Property of TATB/Fluorine‐polymer PBX

Heming Xiao, Xiufang Ma, X. Ju, 2006 .

Theoretical study on electronic and absorption characters of p-type D-A-π-A triaryamine sensitizer

X. Ju, Zhi-Dan Sun, Wenhong. Yan, 2018 .

Crystal morphology prediction of CL-20 and 1,4-DNI co-crystal at different temperatures

X. Ju, Liang Song, Ying Zhao, 2023, Journal of Molecular Modeling.

Periodic DFT investigation on the structure and properties of TNAD crystal

X. Ju, L. Qiu, Jianguo Lin, 2009 .

Revealing the decomposition behavior of hexanitrostilbene and aluminum nanoparticles composites: A reactive molecular dynamics simulation

X. Ju, F. Zhao, Si‐yu Xu, 2020 .

Atomic insights into combustion mechanism of nano‐aluminum hydride

X. Ju, Fenggang Zhao, Si‐yu Xu, 2022, International Journal of Energy Research.

Atomic perspective revealing for combustion evolution of nitromethane/nano-aluminum hydride composite.

X. Ju, F. Zhao, Si‐yu Xu, 2021, Journal of molecular graphics & modelling.

Stabilization mechanisms of three novel full-nitrogen molecules

X. Ju, Chengguo Sun, Bingcheng Hu, 2021, Monatshefte für Chemie - Chemical Monthly.

Intermolecular interaction and thermodynamic properties of N-methylacetamide and hydroxyacetonitrile dimers

Heming Xiao, X. Ju, W. Hua, 2004 .

Theoretical studies on D-A-π-A and D-(A-π-A)2 dyes with thiophene-based acceptor for high performance p-type dye-sensitized solar cells

X. Ju, K. Chaitanya, Mingfei He, 2020 .

Effect of Nitrogen Cation as “Electron Trap” at π-Linker on Properties for p-Type Photosensitizers: DFT Study

X. Ju, Q. Xia, Jiang Zhao, 2019, Molecules.

Density functional study of H2O molecule adsorption on α-U(001) surface

X. Ju, F. Zhao, Xiu-Lin Zeng, 2016, Journal of Molecular Modeling.

Substituent effect on the molecular stability,group interaction,detonation performance,and thermolysis mechanism of nitroamino-substituted cyclopentanes and cyclohexanes

X. Gong, Heming Xiao, X. Ju, 2008 .

Thermal decomposition mechanism of nitroglycerin by nano-aluminum hydride (AlH3): ReaxFF-lg molecular dynamics simulation

X. Ju, F. Zhao, Si‐yu Xu, 2021 .

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

X. Ju, C. Ye, Q. An, 2017 .

Uncovering the action of ethanol controlled crystallization of 3,4-bis(3-nitrofurazan-4-yl)furoxan crystal: A molecular dynamics study.

X. Ju, F. Zhao, Si‐yu Xu, 2019, Journal of molecular graphics & modelling.

Theoretical investigation on QSAR of (2-Methyl-3-biphenylyl) methanol analogs as PD-L1 inhibitor

X. Ju, L. Qiu, A. Mamun, 2020 .

Detonation Velocities and Pressures, and their Relationships with Electric Spark Sensitivities for Nitramines

Guixiang Wang, Heming Xiao, X. Ju, 2006 .

Molecular dynamic simulation for thermal decomposition of RDX with nano-AlH3 particles.

X. Ju, F. Zhao, Si‐yu Xu, 2018, Physical chemistry chemical physics : PCCP.

Enhanced performance of dye-sensitized solar cells with Y-shaped organic dyes containing di-anchoring groups

X. Ju, Mingdao Zhang, Hegen Zheng, 2016 .

D-D-π-A organic dyes containing 4,4'-di(2-thienyl)triphenylamine moiety for efficient dye-sensitized solar cells.

X. Ju, Mingdao Zhang, Hegen Zheng, 2013, Physical chemistry chemical physics : PCCP.

Synthesis and characterization of a stable, catenated N11 energetic salt.

X. Ju, Chunxu Lu, Hongwei Yang, 2013, Angewandte Chemie.

Improvement of dye-sensitized solar cells' performance through introducing suitable heterocyclic groups to triarylamine dyes.

X. Ju, L. Qin, Ming-Dao Zhang, 2012, Physical chemistry chemical physics : PCCP.

Ab initio and DFT Studies on the Structure, Infrared Spectrum, and Thermodynamic Properties of Hoechst 33258

Heming Xiao, X. Ju, L. Qiu, 2005 .