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Anisotropic structure deformation of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine under high pressure: vibration spectra calculation and resolution based on AIMD simulation

Physical chemistry chemical physics : PCCP, 2023-11, Vol.25 (46), p.31928-31935

2023

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High Thermoelectric Performance of Janus Monolayer and Bilayer HfSSe

physica status solidi (b), 2022-10, Vol.259 (10), p.n/a

2022

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Anisotropic Reaction Properties for Different HMX/HTPB Composites: A Theoretical Study of Shock Decomposition

Molecules (Basel, Switzerland), 2022-04, Vol.27 (9), p.2787

2022

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The Structure Properties of Carbon Materials Formed in 2,4,6-Triamino-1,3,5-Trinitrobenzene Detonation: A Theoretical Insight for Nucleation of Diamond-like Carbon

International journal of molecular sciences, 2023-08, Vol.24 (16), p.12568

2023

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Modifying a D-A-π-A-D HTM system for higher hole mobility by the meta -substitution strategy to weaken the electron-donating ability of the donor unit: a DFT study

Nanoscale, 2023-07, Vol.15 (28), p.12048-12063

2023

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Prediction of pressure-induced superconductivity in the novel ternary system ScCaH2n (n = 1–6)

Journal of materials chemistry. C, Materials for optical and electronic devices, 2021-01, Vol.9 (23), p.7284-7291

2021

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Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method

Theoretical chemistry accounts, 2021-05, Vol.140 (5), Article 51

2021

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Towards the low-sensitive and high-energetic co-crystal explosive CL-20/TNT: from intermolecular interactions to structures and properties

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (25), p.17253-17261

2018

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Shock response of condensed-phase RDX: molecular dynamics simulations in conjunction with the MSST method

RSC advances, 2018-01, Vol.8 (31), p.17312-17320

2018

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Electronic, elastic, lattice dynamic and thermal conductivity properties of Na3OBr via first principles

physica status solidi (b), 2017-09, Vol.254 (9), p.n/a

2017

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Shock response of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX): The C-N bond scission studied by molecular dynamics simulations

Journal of applied physics, 2017-10, Vol.122 (13)

2017

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Electronic and elastic properties of BaLiF3 with pressure effects: First-principles study

physica status solidi (b), 2016-09, Vol.253 (9), p.1788-1794

2016

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Pressure-induced metallization of condensed-phase RDX: molecular dynamic simulations in conjunction with MSST method

Canadian journal of chemistry, 2019-04, Vol.97 (4), p.245-253

2019

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First principles study of the vibrational, dielectric and thermal properties of SrClF

The European physical journal. B, Condensed matter physics, 2017-03, Vol.90 (3), p.1-8, Article 57

2017

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Electronic structure, optical properties, and phonon transport in Janus monolayer PtSSe via first-principles study

Philosophical magazine (Abingdon, England), 2019-04, Vol.99 (8), p.1025-1040

2019

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The microscopic structure deformation and vibration spectra resolving of β-HMX under high temperature:A theoretical study based on AIMD simulation

Chemical physics, 2023-09, Vol.573, p.112009, Article 112009

2023

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Reaction mechanism and kinetics properties of β-HMX under different thermodynamics States: A theoretical study for thermal decomposition

Chemical physics letters, 2022-10, Vol.804, p.139877, Article 139877

2022

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Revealing the Relationship between Electric Fields and the Conformation of Oxytocin Using Quasi-Static Amide‑I Two-Dimensional Infrared Spectra

ACS omega, 2022-02, Vol.7 (4), p.3758-3767

2022

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FT-IR, XPS, and DFT Study of Adsorption Mechanism of Sodium Acetohydroxamate onto Goethite or Hematite

Chinese journal of chemical physics, 2016-06, Vol.29 (3), p.308-318

2016

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Ab initio studies on phase transition, thermoelastic, superconducting and thermodynamic properties of the compressed cubic phase of AlH3

Journal of applied physics, 2014-03, Vol.115 (12)

2014

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Initial Decomposition of the Co-crystal of CL-20/TNT: Sensitivity Decrease under Shock Loading

Journal of physical chemistry. C, 2018-10, Vol.122 (42), p.24270-24278

2018

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Enhanced Thermoelectric Performance of a HfS2 Bilayer by Strain Engineering

Journal of electronic materials, 2023-10, Vol.52 (10), p.6537-6550

2023

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Electron Properties and Thermal Decomposition Behaviors for HMX/HTPB Plastic-Bonded Explosives

Journal of physical chemistry. C, 2019-10, Vol.123 (39), p.23791-23799

2019

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Dynamic Responses and Initial Decomposition under Shock Loading: A DFTB Calculation Combined with MSST Method for β‑HMX with Molecular Vacancy

The journal of physical chemistry. B, 2015-08, Vol.119 (33), p.10673-10681

2015

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Solid−Liquid Interfacial Energy and Melting Properties of Nickel under Pressure from Molecular Dynamics

Journal of chemical and engineering data, 2010-11, Vol.55 (11), p.5149-5155

2010

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Anisotropic structure deformation of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine under high pressure: vibration spectra calculation and resolution based on AIMD simulation

High Thermoelectric Performance of Janus Monolayer and Bilayer HfSSe

Anisotropic Reaction Properties for Different HMX/HTPB Composites: A Theoretical Study of Shock Decomposition

The Structure Properties of Carbon Materials Formed in 2,4,6-Triamino-1,3,5-Trinitrobenzene Detonation: A Theoretical Insight for Nucleation of Diamond-like Carbon

Modifying a D-A-π-A-D HTM system for higher hole mobility by the meta -substitution strategy to weaken the electron-donating ability of the donor unit: a DFT study

Prediction of pressure-induced superconductivity in the novel ternary system ScCaH2n (n = 1–6)

Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method

Towards the low-sensitive and high-energetic co-crystal explosive CL-20/TNT: from intermolecular interactions to structures and properties

Shock response of condensed-phase RDX: molecular dynamics simulations in conjunction with the MSST method

Electronic, elastic, lattice dynamic and thermal conductivity properties of Na3OBr via first principles

Shock response of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX): The C-N bond scission studied by molecular dynamics simulations

Electronic and elastic properties of BaLiF3 with pressure effects: First-principles study

Pressure-induced metallization of condensed-phase RDX: molecular dynamic simulations in conjunction with MSST method

First principles study of the vibrational, dielectric and thermal properties of SrClF

Electronic structure, optical properties, and phonon transport in Janus monolayer PtSSe via first-principles study

The microscopic structure deformation and vibration spectra resolving of β-HMX under high temperature:A theoretical study based on AIMD simulation

Reaction mechanism and kinetics properties of β-HMX under different thermodynamics States: A theoretical study for thermal decomposition

Revealing the Relationship between Electric Fields and the Conformation of Oxytocin Using Quasi-Static Amide‑I Two-Dimensional Infrared Spectra

FT-IR, XPS, and DFT Study of Adsorption Mechanism of Sodium Acetohydroxamate onto Goethite or Hematite

Ab initio studies on phase transition, thermoelastic, superconducting and thermodynamic properties of the compressed cubic phase of AlH3

Initial Decomposition of the Co-crystal of CL-20/TNT: Sensitivity Decrease under Shock Loading

Enhanced Thermoelectric Performance of a HfS2 Bilayer by Strain Engineering

Electron Properties and Thermal Decomposition Behaviors for HMX/HTPB Plastic-Bonded Explosives

Dynamic Responses and Initial Decomposition under Shock Loading: A DFTB Calculation Combined with MSST Method for β‑HMX with Molecular Vacancy

Solid−Liquid Interfacial Energy and Melting Properties of Nickel under Pressure from Molecular Dynamics

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