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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, p.124391, Article 124391

2024

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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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Optoelectronic properties of acceptor fine-tuning via benzothiadiazole efficient D-A-A-based materials for solar cells with non-linear optical activity by TD-DFT method

Computational and theoretical chemistry, 2024-04, Vol.1234, p.114538, Article 114538

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

RSC advances, 2014-01, Vol.4 (51), p.26621-26634

2014

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Photonic transistor based on a coupled-cavity system with polaritons

Optics express, 2023-07, Vol.31 (16), p.26276

2023

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Asymmetric Synthesis of Spirocyclopentane Oxindoles via [2+3] Annulation with 2‐(2‐Oxoindolin‐3‐yl)malononitriles as 1,2‐Carbon Bisnucleophiles

Advanced synthesis & catalysis, 2021-07, Vol.363 (13), p.3283-3289

2021

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Prostatic abscess due to carbapenem-resistant K. pneumonia: A case report

Medicine (Baltimore), 2023-12, Vol.102 (49), p.e36380

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

Applied surface science, 2022-06, Vol.586, p.152777, Article 152777

2022

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Nonequilibrium quantum dynamics and chiral Bloch oscillation in an interacting two-leg ladder induced by defect perturbations

Physics letters. A, 2024-04, Vol.502, p.129398, Article 129398

2024

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

Applied surface science, 2020-07, Vol.519, p.146249, Article 146249

2020

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Soil Moisture Retrieval Model for Remote Sensing Using Reflected Hyperspectral Information

Remote sensing (Basel, Switzerland), 2019-02, Vol.11 (3), p.366

2019

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Sparse Representation-Based Radiomics for the Diagnosis of Brain Tumors

IEEE transactions on medical imaging, 2018-04, Vol.37 (4), p.893-905

2018

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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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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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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

Materials chemistry and physics, 2020-07, Vol.248, p.122943, Article 122943

2020

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The ground state, localization, and chiral edge dynamics of a three-legged bosonic magnetic ladder

New journal of physics, 2023-12, Vol.25 (12), p.123031

2023

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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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Construction of cyclopenta[ b ]dihydronaphthofurans via TsOH-catalyzed consecutive biscyclization of dithioallylic alcohols and 1-styrylnaphthols

Chemical communications (Cambridge, England), 2023-02, Vol.59 (16), p.2275-2278

2023

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

Chemical physics letters, 2021-05, Vol.770, p.138443, Article 138443

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

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

Optoelectronic properties of acceptor fine-tuning via benzothiadiazole efficient D-A-A-based materials for solar cells with non-linear optical activity by TD-DFT method

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

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

Photonic transistor based on a coupled-cavity system with polaritons

Asymmetric Synthesis of Spirocyclopentane Oxindoles via [2+3] Annulation with 2‐(2‐Oxoindolin‐3‐yl)malononitriles as 1,2‐Carbon Bisnucleophiles

Prostatic abscess due to carbapenem-resistant K. pneumonia: A case report

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

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

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

Nonequilibrium quantum dynamics and chiral Bloch oscillation in an interacting two-leg ladder induced by defect perturbations

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

Soil Moisture Retrieval Model for Remote Sensing Using Reflected Hyperspectral Information

Sparse Representation-Based Radiomics for the Diagnosis of Brain Tumors

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

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

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

The ground state, localization, and chiral edge dynamics of a three-legged bosonic magnetic ladder

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

Construction of cyclopenta[ b ]dihydronaphthofurans via TsOH-catalyzed consecutive biscyclization of dithioallylic alcohols and 1-styrylnaphthols

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

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

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

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