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Journal of Molecular Modeling
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July 20, 2024
Predicting the thermal decomposition temperature of energetic materials from a simple model
Xuan Zhang, Qi-Jun Liu, Fu-Sheng Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 3, 2023
Triggering the mechanism of the initial reaction of energetic materials under pressure based on Raman intensity analysis
Wei Zheng, Qi-Jun Liu, Fu-Sheng Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 12, 2016
Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2 using GGA and B3LYP functionals
Qi-Jun Liu, Zhen Jiao, Fu-Sheng Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 28, 2024
Electronic properties, optical transparency and transport properties of the p-type transparent conductive oxide family Sn<sub>2-</sub>Pb<sub></sub>Nb<sub>2</sub>O<sub>7</sub> (<i>x</i> = 0, 0.5, 1.0, 1.5, and 2.0): a density functional theory study
Jing-Yi Xia, Juan Gao, Zheng-Tang Liu, et al.
Journal of Molecular Modeling
|
March 25, 2023
Structural, elastic, electronic, and optical properties of NaAlSi<sub>3</sub>O<sub>8</sub> and Al<sub>4</sub>[Si<sub>4</sub>O<sub>10</sub>](OH)<sub>8</sub> from first-principles calculations
Ya-Le Tao, Juan Gao, Qi-Jun Liu, et al.
Journal of Molecular Modeling
|
November 8, 2025
First-principles study on the electronic, transport, optical and mechanical properties of cubic boron phosphide
Jing-Yi Xia, Juan Gao, Zheng-Tang Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 28, 2025
Phonon-mediated superconductivity in the metal diborides XB<sub>2</sub> under pressure
Zhi-Yuan Qiu, Wen-Guang Li, Zheng-Tang Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 22, 2021
Explanation for the conductivity difference of half-Heusler transparent conductors <i>via</i> ionization energy
Mi Zhong, Wei Zeng, Fu-Sheng Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 2, 2023
Atomic mean square displacement study of the bond breaking mechanism of energetic materials before explosive initiation
Wen-Guang Li, Qi-Jun Liu, Fu-Sheng Liu, et al.
Journal of Molecular Modeling
|
August 29, 2024
First-principles study of the structure, electronic and optical properties of monolayer ZrX<sub>3</sub> (X = S, Se, Te)
Zhi-Yuan Qiu, Ya-Le Tao, Qi-Jun Liu, et al.
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of 8
Search research articles
Search
Showing results (11-20 of 74) with videos related to
Sort By:
Page
of 8
Journal of Molecular Modeling
|
July 20, 2024
Predicting the thermal decomposition temperature of energetic materials from a simple model
Xuan Zhang, Qi-Jun Liu, Fu-Sheng Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 3, 2023
Triggering the mechanism of the initial reaction of energetic materials under pressure based on Raman intensity analysis
Wei Zheng, Qi-Jun Liu, Fu-Sheng Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 12, 2016
Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2 using GGA and B3LYP functionals
Qi-Jun Liu, Zhen Jiao, Fu-Sheng Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 28, 2024
Electronic properties, optical transparency and transport properties of the p-type transparent conductive oxide family Sn<sub>2-</sub>Pb<sub></sub>Nb<sub>2</sub>O<sub>7</sub> (<i>x</i> = 0, 0.5, 1.0, 1.5, and 2.0): a density functional theory study
Jing-Yi Xia, Juan Gao, Zheng-Tang Liu, et al.
Journal of Molecular Modeling
|
March 25, 2023
Structural, elastic, electronic, and optical properties of NaAlSi<sub>3</sub>O<sub>8</sub> and Al<sub>4</sub>[Si<sub>4</sub>O<sub>10</sub>](OH)<sub>8</sub> from first-principles calculations
Ya-Le Tao, Juan Gao, Qi-Jun Liu, et al.
Journal of Molecular Modeling
|
November 8, 2025
First-principles study on the electronic, transport, optical and mechanical properties of cubic boron phosphide
Jing-Yi Xia, Juan Gao, Zheng-Tang Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
March 28, 2025
Phonon-mediated superconductivity in the metal diborides XB<sub>2</sub> under pressure
Zhi-Yuan Qiu, Wen-Guang Li, Zheng-Tang Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
April 22, 2021
Explanation for the conductivity difference of half-Heusler transparent conductors <i>via</i> ionization energy
Mi Zhong, Wei Zeng, Fu-Sheng Liu, et al.
Physical Chemistry Chemical Physics : PCCP
|
February 2, 2023
Atomic mean square displacement study of the bond breaking mechanism of energetic materials before explosive initiation
Wen-Guang Li, Qi-Jun Liu, Fu-Sheng Liu, et al.
Journal of Molecular Modeling
|
August 29, 2024
First-principles study of the structure, electronic and optical properties of monolayer ZrX<sub>3</sub> (X = S, Se, Te)
Zhi-Yuan Qiu, Ya-Le Tao, Qi-Jun Liu, et al.
Page
of 8