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Computational modeling of oligothiophenes‐based donor molecules to boost optoelectronic attributes of organic solar cells

Journal of the Chinese Chemical Society (Taipei), 2024-05, Vol.71 (5), p.438-454

2024

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

Physical chemistry chemical physics : PCCP, 2018-11, Vol.20 (46), p.29341-29350

2018

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

Journal of molecular modeling, 2023-05, Vol.29 (5), p.135-135, Article 135

2023

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Decomposition mechanism of 1,3,5-trinitro-2,4,6-trinitroaminobenzene under thermal and shock stimuli using ReaxFF molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2023-02, Vol.25 (5), p.3799-385

2023

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

Physical chemistry chemical physics : PCCP, 2021-05, Vol.23 (18), p.199-1918

2021

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

Journal of materials science, 2021-05, Vol.56 (15), p.9209-9226

2021

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

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (20), p.14192-14199

2018

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

Journal of materials science, 2020-10, Vol.55 (30), p.14858-14872

2020

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Theoretical design and evaluation of efficient small donor molecules for organic solar cells

Journal of molecular modeling, 2023-12, Vol.29 (12), p.373-373, Article 373

2023

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

Physical chemistry chemical physics : PCCP, 2021-05, Vol.23 (2), p.11886-11892

2021

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Toward homogenous AlN via reaction of Al nanoparticles with N2 and NH3: Reactive molecular dynamics simulation

Journal of the American Ceramic Society, 2022-02, Vol.105 (2), p.1343-1357

2022

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

Scientific reports, 2020-02, Vol.10 (1), p.2317-2317, Article 2317

2020

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

RSC advances, 2019-08, Vol.9 (45), p.26442-26449

2019

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

RSC advances, 2019-12, Vol.9 (71), p.41918-41926

2019

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Theoretical Investigation of Energetic Salts with Pentazolate Anion

Molecules (Basel, Switzerland), 2020-04, Vol.25 (8), p.1783

2020

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Atomic insights into combustion mechanism of nano‐aluminum hydride

International journal of energy research, 2022-06, Vol.46 (8), p.11079-11091

2022

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

Journal of materials science, 2016-07, Vol.51 (13), p.6235-6248

2016

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

Propellants, explosives, pyrotechnics, 2020-07, Vol.45 (7), p.1125-1136

2020

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

RSC advances, 2020-03, Vol.1 (18), p.1569-1576

2020

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

Journal of computational chemistry, 2008-03, Vol.29 (4), p.505-513

2008

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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)

RSC advances, 2020-02, Vol.1 (9), p.557-5515

2020

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Computational method on highly efficient D-π-A-π-D-based different molecular acceptors for organic solar cells applications and non-linear optical behaviour

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2024-09, Vol.317, Article 124391

2024

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Stabilization mechanisms of three novel full-nitrogen molecules

Monatshefte für Chemie, 2021-04, Vol.152 (4), p.421-430

2021

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Theoretical research about nonmetallic energetic salts with pentazolate anion

Journal of molecular modeling, 2021-03, Vol.27 (3), p.100-100, Article 100

2021

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

Acta astronautica, 2020-12, Vol.177, p.320-331

2020

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Computational modeling of oligothiophenes‐based donor molecules to boost optoelectronic attributes of organic solar cells

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

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

Decomposition mechanism of 1,3,5-trinitro-2,4,6-trinitroaminobenzene under thermal and shock stimuli using ReaxFF molecular dynamics simulations

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

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

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

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

Theoretical design and evaluation of efficient small donor molecules for organic solar cells

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

Toward homogenous AlN via reaction of Al nanoparticles with N2 and NH3: Reactive molecular dynamics simulation

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

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

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

Theoretical Investigation of Energetic Salts with Pentazolate Anion

Atomic insights into combustion mechanism of nano‐aluminum hydride

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

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

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

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

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)

Computational method on highly efficient D-π-A-π-D-based different molecular acceptors for organic solar cells applications and non-linear optical behaviour

Stabilization mechanisms of three novel full-nitrogen molecules

Theoretical research about nonmetallic energetic salts with pentazolate anion

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

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