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Molecules (Basel, Switzerland), ISSN 1420-3049, 08/2019, Volume 24, Issue 17, p. 3134
Journal Article
Canadian Journal of Chemistry, ISSN 0008-4042, 2018, Volume 96, Issue 4, pp. 425 - 429
Journal Article
Journal of Materials Research, ISSN 0884-2914, 12/2016, Volume 31, Issue 23, pp. 3731 - 3744
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2013, Volume 15, Issue 2, pp. 634 - 641
Dye-sensitized solar cells (DSSCs) are currently under intense academic and industrial investigations, because of their environmentally-friendly, efficient,... 
Journal Article
Journal of Materials Science, ISSN 0022-2461, 7/2016, Volume 51, Issue 13, pp. 6235 - 6248
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 3/2018, Volume 24, Issue 3, pp. 1 - 8
Based on a prototype sensitizer W2, we designed triarylamine-based p-type sensitizers W2-1 to W2-7 that contain modified π-spacers (π'), a π-spacer and two... 
Theoretical and Computational Chemistry | Chemistry | p -Type sensitizers | Dye sensitized solar cells (DSSCs) | Characterization and Evaluation of Materials | Density functional theory | Molecular Medicine | Absorption spectrum | Computer Applications in Chemistry | Computer Appl. in Life Sciences | p-Type sensitizers
Journal Article
Canadian Journal of Chemistry, ISSN 0008-4042, 2018, Volume 96, Issue 10, pp. 949 - 956
Journal Article
Journal of Molecular Modeling, ISSN 1610-2940, 10/2019, Volume 25, Issue 10, pp. 1 - 14
On the basis of triphenylamine as an electron donor with attachment of two –COOH anchoring groups and dicyanovinyl as acceptor, ten dyes with D-π-A structures... 
Theoretical and Computational Chemistry | Chemistry | Dyes | DFT | Amine salt | p -type DSSCs | π-Linker | Characterization and Evaluation of Materials | Molecular Medicine | Computer Applications in Chemistry | Computer Appl. in Life Sciences
Journal Article
Journal of Materials Chemistry C, ISSN 2050-7526, 2015, Volume 3, Issue 14, pp. 3472 - 3481
A novel crystal structure of octaseleno[8]circulene (C16Se8, we named it “selflower”) was predicted on the basis of a sym-tetraselenatetrathio[8]circulene... 
Journal Article
Journal of the Serbian Chemical Society, ISSN 0352-5139, 2017, Volume 82, Issue 2, pp. 163 - 174
Al13Bn +/- m clusters were studied by the DFT-UB3LYP/6-311+G(d) method. The variations of structural and electronic properties with the changes of n and m were... 
Lowest-energy | Electronic properties | Charges | Isomers | Bond lengths | Symmetry | bond lengths | isomers | electronic properties | CHEMICAL HARDNESS | BORON CLUSTERS | lowest-energy | ADSORPTION | CHEMISTRY, MULTIDISCIPLINARY | charges | symmetry | ALNBM | DENSITY-FUNCTIONAL THEORY | CHARGE | Clusters | Structural stability
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 20, pp. 14192 - 14199
Molecular dynamic simulation of a high explosive, RDX, mixed with AlH3 nanoparticles was performed by a newly parameterized ReaxFF force field. Testing of the... 
OXIDATION | NANOPARTICLES | REAXFF | HMX | COMBUSTION | SIZE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | REACTIVE FORCE-FIELD | PROPELLANTS | CHEMISTRY, PHYSICAL | MECHANICAL-PROPERTIES | ALUMINUM-HYDRIDE | Nanoparticles | Simulation | Thermal decomposition | RDX | Carbon dioxide | Decomposition reactions | Size effects | Decomposition | Nitrogen dioxide | Aluminum hydrides | Molecular chains
Journal Article
Journal of Materials Science, ISSN 0022-2461, 5/2019, Volume 54, Issue 9, pp. 7016 - 7027
Using reactive molecular dynamics method with the reactive force field framework, the thermal decomposition of nano-AlH3/TNT and nano-AlH3/CL-20 composites was... 
Polymer Sciences | Crystallography and Scattering Methods | Materials Science | Materials Science, general | Solid Mechanics | Classical Mechanics | Characterization and Evaluation of Materials | CL-20 | REAXFF | COMBUSTION | MATERIALS SCIENCE, MULTIDISCIPLINARY | SIZE | FORCE-FIELD | MECHANICAL-PROPERTIES
Journal Article
Surface and Interface Analysis, ISSN 0142-2421, 05/2017, Volume 49, Issue 5, pp. 441 - 449
Journal Article
Journal of the Chinese Chemical Society, ISSN 0009-4536, 10/2019, Volume 66, Issue 10, pp. 1257 - 1262
Development of triaryamine‐based nonmetallic dye sensitizers is a hot topic in the solar cell research. A series of triaryamine‐based dyes WS1–WS7 were... 
DFT/TD‐DFT | p‐type dyes | absorption spectrum
Journal Article
by Song, L and Zhao, FQ and Xu, SY and Ju, XH
JOURNAL OF MOLECULAR MODELING, ISSN 1610-2940, 12/2019, Volume 25, Issue 12, p. 373
According to the experiments, DNTF crystallizes in benzene/methylbenzene (1:1), benzene/methylbenzene/ethanol (2:3:5), and sym-dichloroethane solvents into two... 
COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | BIOPHYSICS | BIOCHEMISTRY & MOLECULAR BIOLOGY | GROWTH | Modified attachment energy model | Molecular dynamics simulation | Crystal morphology | CHEMISTRY, MULTIDISCIPLINARY | 3,4-Bis(3-nitrofurazan-4-yl)furoxan
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 02/2015, Volume 119, Issue 5, pp. 2290 - 2296
We investigated the initial chemical reactions of BCHMX [cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d]imidazole] with the following procedure. First we used... 
UNIMOLECULAR DECOMPOSITION | MECHANISM | MATERIALS SCIENCE, MULTIDISCIPLINARY | AB-INITIO | RDX | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | POLYMER BONDED EXPLOSIVES | TOTAL-ENERGY CALCULATIONS | 2,4,6-TRINITROTOLUENE | THERMAL-DECOMPOSITION | DENSITY-FUNCTIONAL THEORY | WAVE BASIS-SET
Journal Article
Surface and Interface Analysis, ISSN 0142-2421, 06/2016, Volume 48, Issue 6, pp. 328 - 333
Density functional theory method has been employed to investigate the adsorption of H2 molecule and H atom on α‐U(001) surface. There exist four initial sites... 
α‐U surface | H atom adsorption | H2 adsorption and decomposition | hybridization | density functional study | adsorption and decomposition | α-U surface
Journal Article
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