619 results on '"Ju, Xue-Hai"'
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2. Theoretical investigation on regulating photophysical properties and proton transfer behavior by electronegativity for near-infrared emitting styryl dyes
3. Evaluating shock sensitivity and decomposition of energetic materials by ReaxFF molecular dynamics
4. Acceptor tuned effect on the D-π-A-based organic efficient sensitizers for optoelectronic properties using quantum chemical study
5. The influence of metal-free thiophene spacer chain on optoelectronic analysis by TD-DFT method for efficient dye-sensitized solar cells with enhanced non-linear optical activity
6. Computational method on highly efficient D-π-A-π-D-based different molecular acceptors for organic solar cells applications and non-linear optical behaviour
7. Solvent-regulated fluorimetric differentiation of Al3+ and Zn2+ using a dual functional sensor based on the photo-induced electron transfer and intramolecular proton transfer mechanism
8. Theoretical study on optimizing dipeptidomimetic isocyanonaphthalene chemosensor and the fluorescence mechanism for detecting Hg2+
9. Shock-induced decomposition of insensitive CL-20@TATB nanoparticles using ReaxFF molecular dynamics
10. Thermal decomposition of PETN/nano-Al and PETN/nano-AlH3 by ReaxFF simulation
11. Theoretical design and evaluation of efficient small donor molecules for organic solar cells
12. 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
13. New insights into the degradation mechanism of TNT in supercritical water: Combining density functional theory with the reactive force field
14. Reactive molecular dynamics simulations of multicomponent models for RP-3 jet fuel in combustion at supercritical conditions: A comprehensive mechanism study
15. Combustion simulations of AlH3 and ethanol nanofluid by ReaxFF
16. Crystal morphology prediction of CL-20 and 1,4-DNI co-crystal at different temperatures
17. 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
18. ReaxFF simulations on the combustion of Al and n-butanol nanofluid
19. Molecular evolution mechanisms of FOX-7 under high-pressure shock on different crystal faces
20. The mechanism of methyl hydrazine degradation by supercritical water oxidation using ReaxFF simulation
21. Onset of catalytic activity of graphene nanosheets in reaction with energetic materials evaluated by ReaxFF molecular dynamics simulation
22. Nitrogen-rich polycyclic pentazolate salts as promising energetic materials: theoretical investigating
23. Computational modeling of oligothiophenes‐based donor molecules to boost optoelectronic attributes of organic solar cells
24. ReaxFF study on combustion mechanism of ethanol/nitromethane
25. Atomic perspective revealing for combustion evolution of nitromethane/nano-aluminum hydride composite
26. Atomic perspectives revealing the evolution behavior of aluminum nanoparticles in energetic materials
27. Molecular dynamic insight into aluminum nanoparticles self-encapsulated by CNTs and their oxygen ignition
28. Thermal decomposition mechanism of nitroglycerin by nano-aluminum hydride (AlH3): ReaxFF-lg molecular dynamics simulation
29. Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method
30. Atomistic insight into dehydrogenation and oxidation of aluminum hydride nanoparticles (AHNPs) in reaction with gaseous oxides at high temperature
31. Molecular dynamics insight into the evolution of AlH3 nanoparticles in the thermal decomposition of insensitive energetic materials
32. Initial oxidation of nano-aluminum particles by H2O/H2O2: Molecular dynamics simulation
33. Revealing the decomposition behavior of hexanitrostilbene and aluminum nanoparticles composites: A reactive molecular dynamics simulation
34. Stabilization mechanisms of three novel full-nitrogen molecules
35. Insight into the combustion mechanism of nitroglycerin/nano-aluminum composite materials
36. Study on charge mobility of hexathiapentacene and its selenium analogs
37. 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
38. Molecular reaction dynamics simulation of thermal decomposition for aluminiferous RDX composites
39. Effect of external growth environment on cocrystal habits of HNIW/DNB: a molecular dynamics simulation
40. Uncovering the action of ethanol controlled crystallization of 3,4-bis(3-nitrofurazan-4-yl)furoxan crystal: A molecular dynamics study
41. Atomistic insight into shell–core evolution of aluminum nanoparticles in reaction with gaseous oxides at high temperature
42. Theoretically designing and evaluation of highly efficient small donor molecules for organic solar cells
43. Theoretical research about nonmetallic energetic salts with pentazolate anion
44. Theoretical design of bistetrazole diolate derivatives as novel non-nitro energetic salts with low sensitivity
45. Reactive molecular dynamics simulation of thermal decomposition for nano-AlH3/TNT and nano-AlH3/CL-20 composites
46. The impact of adjusting auxiliary donors on the performance of dye-sensitized solar cells based on phenothiazine D-D-π-A sensitizers
47. Influence of a local electric field on the light harvesting efficiency of a cyclopentadithiophene-bridged D-A-π-A indoline dye on pure and N-doped TiO2 surfaces
48. Reactive molecular dynamics simulation of thermal decomposition for nitromethane/nano-aluminum composites
49. Crystal morphology prediction of 2,2′,4,4′,6,6’-hexanitrostilbene (HNS) by molecular scale simulation
50. Crystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning
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