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1.
Theoretical investigation on regulating photophysical properties and proton transfer behavior by electronegativity for near-infrared emitting styryl dyes.
Photochem Photobiol Sci
; 23(3): 575-585, 2024 Mar.
Article
in English
| MEDLINE | ID: mdl-38386257
2.
Decomposition mechanism of 1,3,5-trinitro-2,4,6-trinitroaminobenzene under thermal and shock stimuli using ReaxFF molecular dynamics simulations.
Phys Chem Chem Phys
; 25(5): 3799-3805, 2023 Feb 01.
Article
in English
| MEDLINE | ID: mdl-36647743
3.
Coarse-grained force-field for large scale molecular dynamics simulations of polyacrylamide and polyacrylamide-gels based on quantum mechanics.
Phys Chem Chem Phys
; 23(18): 10909-10918, 2021 May 14.
Article
in English
| MEDLINE | ID: mdl-33908933
4.
Encapsulating aluminum nanoparticles into carbon nanotubes for combustion: a molecular dynamics study.
Phys Chem Chem Phys
; 23(20): 11886-11892, 2021 May 26.
Article
in English
| MEDLINE | ID: mdl-33989368
5.
Theoretical Investigation of Energetic Salts with Pentazolate Anion.
Molecules
; 25(8)2020 Apr 13.
Article
in English
| MEDLINE | ID: mdl-32295033
6.
Effect of Nitrogen Cation as "Electron Trap" at π-Linker on Properties for p-Type Photosensitizers: DFT Study.
Molecules
; 24(17)2019 Aug 28.
Article
in English
| MEDLINE | ID: mdl-31466362
7.
Reactive molecular dynamics simulation of thermal decomposition for nano-aluminized explosives.
Phys Chem Chem Phys
; 20(46): 29341-29350, 2018 Nov 28.
Article
in English
| MEDLINE | ID: mdl-30444501
8.
Molecular dynamic simulation for thermal decomposition of RDX with nano-AlH3 particles.
Phys Chem Chem Phys
; 20(20): 14192-14199, 2018 May 23.
Article
in English
| MEDLINE | ID: mdl-29761189
9.
A Facile and Versatile Synthesis of Energetic Furazan-Functionalized 5-Nitroimino-1,2,4-Triazoles.
Angew Chem Int Ed Engl
; 56(21): 5877-5881, 2017 05 15.
Article
in English
| MEDLINE | ID: mdl-28418188
10.
Effects of heterocycles containing different atoms as π-bridges on the performance of dye-sensitized solar cells.
Phys Chem Chem Phys
; 17(25): 16334-40, 2015 Jul 07.
Article
in English
| MEDLINE | ID: mdl-26040414
11.
Computational method on highly efficient D-π-A-π-D-based different molecular acceptors for organic solar cells applications and non-linear optical behaviour.
Spectrochim Acta A Mol Biomol Spectrosc
; 317: 124391, 2024 Sep 05.
Article
in English
| MEDLINE | ID: mdl-38704998
12.
D-D-π-A organic dyes containing 4,4'-di(2-thienyl)triphenylamine moiety for efficient dye-sensitized solar cells.
Phys Chem Chem Phys
; 15(2): 634-41, 2013 Jan 14.
Article
in English
| MEDLINE | ID: mdl-23187831
13.
DFT studies on doping effect of Al12X: adsorption and dissociation of H2O on Al12X clusters.
J Phys Chem A
; 117(10): 2213-22, 2013 Mar 14.
Article
in English
| MEDLINE | ID: mdl-23425562
14.
Adsorption of carbon dioxide on Al12X clusters studied by density functional theory: effect of charge and doping.
J Phys Chem A
; 117(47): 12519-28, 2013 Nov 27.
Article
in English
| MEDLINE | ID: mdl-24200258
15.
Crystal morphology prediction of CL-20 and 1,4-DNI co-crystal at different temperatures.
J Mol Model
; 29(5): 135, 2023 Apr 12.
Article
in English
| MEDLINE | ID: mdl-37043088
16.
Organic conversion tea farms can have comparable economic benefits and less environmental impacts than conventional ones-A case study in China.
Sci Total Environ
; 877: 162698, 2023 Jun 15.
Article
in English
| MEDLINE | ID: mdl-36914125
17.
Theoretical design and evaluation of efficient small donor molecules for organic solar cells.
J Mol Model
; 29(12): 373, 2023 Nov 13.
Article
in English
| MEDLINE | ID: mdl-37957312
18.
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.
Chemosphere
; 315: 137731, 2023 Feb.
Article
in English
| MEDLINE | ID: mdl-36608878
19.
An Efficient One-Step Reaction for the Preparation of Advanced Fused Bistetrazole-Based Primary Explosives.
ACS Cent Sci
; 9(4): 742-747, 2023 Apr 26.
Article
in English
| MEDLINE | ID: mdl-37122449
20.
Improvement of dye-sensitized solar cells' performance through introducing suitable heterocyclic groups to triarylamine dyes.
Phys Chem Chem Phys
; 14(8): 2809-15, 2012 Feb 28.
Article
in English
| MEDLINE | ID: mdl-22270905