Exploration of deep UV-NLO responses of non-conjugated crystal systems by harnessing aprotic solvents: DFT vs experimental
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OpenAlex topics: Nonlinear Optical Materials Research · Luminescence and Fluorescent Materials · Synthesis and Characterization of Heterocyclic Compounds
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References (63)
Show source-provided references
1. Static NLO susceptibilities: testing approximation schemes against exact results
2. Incorporation of a ferrocene unit in the $π$-conjugated structure of donor-linker-acceptor (D-$π$-A) chromophores for nonlinear optics (NLO)10.1016/j.dyepig.2018.03.029 ↗
3. Band gap analysis in MOF materials: distinguishing direct and indirect transitions using UV–vis spectroscopy
4. Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages10.1142/S0219633620500315 ↗
5. Nonlinear optical properties and broadband ultrafast photonics application of 2D-zirconium tritelluride (ZrTe3)10.1016/j.optlastec.2022.108849 ↗
6. Rational design, stabilities and nonlinear optical properties of non-conventional transition metalides; new entry into nonlinear optical materials10.3390/ma16093447 ↗
7. Wide band gap selenide infrared nonlinear optical materials AIIMg6Ga6Se16 with strong SHG responses and high laser-induced damage thresholds
8. Design of the ionic organic nonlinear optical material NH4[LiC3H(CH3)O4] with ultrawide band gap and moderate birefringence10.1002/anie.202304858 ↗
9. Spectrophotometric method for optical band gap and electronic transitions determination of semiconductor materials10.1016/j.optmat.2016.11.014 ↗
10. Application of neon ion implantation to generate intermediate energy levels in the band gap of boron-doped silicon as a material for photovoltaic cells10.3390/ma14226950 ↗
11. A DFT study of bandgap tuning in chloro-fluoro silicene10.1039/D3RA07452H ↗
12. First principles study of nonlinear optical, electronic properties and absorption spectra of some anti-HIV drugs: a comparative approach10.1007/s11082-023-05497-y ↗
13. Synthesis, growth, crystal structure, thermal, optical, electrical and third-order nonlinear optical properties of creatininium phthalate as a new nonlinear optical single crystal10.1007/s10854-021-06771-z ↗
14. Effects of solvents and impurity on crystallization kinetics and crystal properties in a reactive crystallization of paracetamol10.1016/j.jcrysgro.2019.125150 ↗
15. Crystallization kinetics of lactose recovered at sub-zero temperatures: a population balance model combining mutarotation, nucleation and crystal growth10.1016/j.jfoodeng.2023.111412 ↗
16. Electronic structure and nonlinear optical properties (NLO) of 2,4-di-aryl-1,5-benzothiazepine derivatives using DFT approach10.1016/j.molstruc.2017.01.070 ↗
17. Third-order nonlinear response of a novel organic acetohydrazide derivative: experimental and theoretical approach10.1016/j.optmat.2023.113826 ↗
18. Influence of polar solvents on the growth and characteristic aspects of m-nitroaniline single crystals10.1007/s11082-023-05147-3 ↗
19. Molecular engineering of D-π-A-type structures based on nitrobenzofurazan (NBD) derivatives for both organic solar cells and nonlinear optical response10.1016/j.molliq.2023.123934 ↗
20. Growth, structure and optical properties of an efficient NLO crystal-aqua maleatocopper(II)10.1016/j.ijleo.2013.06.081 ↗
21. Growth of a CuSbSe2 single crystal by the Bridgman technique and its utility as a photodetector and thermoelectric material10.1039/D4MA00298A ↗
22. The growth mechanism of PtS2 single crystal
23. Growth, spectroscopy and laser operation of Tm,Ho:GdScO3 perovskite crystal10.1364/OE.518709 ↗
24. Formation mechanisms and environmental influences on the crystal growth of wulfenite10.1038/s41598-024-60043-4 ↗
25. Frisch · 2013
26. Application of Gaussian 09/GaussView 5.0 in analytical chemistry teaching
27. cclib: a library for package-independent computational chemistry algorithms10.1002/jcc.20823 ↗
28. Multiwfn: a multifunctional wavefunction analyzer10.1002/jcc.22885 ↗
29. A new hybrid exchange--correlation functional using the Coulomb-attenuating method (CAM-B3LYP)10.1016/j.cplett.2004.06.011 ↗
30. Transfer-free in-situ synthesis of high-performance polybenzimidazole grafted graphene oxide-based proton exchange membrane for high-temperature proton exchange membrane fuel cells10.1016/j.jpowsour.2023.232666 ↗
31. Zhao · Theor. Chem. Acc. · 2008 · 120 · 21510.1007/s00214-007-0310-x ↗
32. Zhurko
33. Existence and uniqueness of global Koopman eigenfunctions for stable fixed points and periodic orbits10.1016/j.physd.2021.132959 ↗
34. Existence and uniqueness of global Koopman eigenfunctions for stable fixed points and periodic orbits10.1016/j.physd.2021.132959 ↗
35. Direct recognition of crystal structures via three-dimensional convolutional neural networks with high accuracy and tolerance to random displacements and missing atoms10.1016/j.scriptamat.2023.115542 ↗
36. Highly efficient solution-processable four-coordinate boron compound: a thermally activated delayed fluorescence emitter with short-lived phosphorescence for OLEDs with small efficiency roll-off10.1016/j.cej.2024.149221 ↗
37. Ameliorated longitudinal critically refracted—attenuation velocity method for welding residual stress measurement10.1016/j.jmatprotec.2017.03.022 ↗
38. Excellent-moisture-resistance fluorinated polyimide composite film and self-powered acoustic sensing10.1021/acsami.3c05154 ↗
39. Deep red PhOLED from dimeric salophen Platinum(II) complexes10.1016/j.dyepig.2018.10.053 ↗
40. Optimal control of dynamical systems using calculus of variations10.58496/BJM/2023/001 ↗
41. Comparison of mono- and di-substituted triphenylamine and carbazole based sensitizers @(TiO 2) 38 cluster for dye-sensitized solar cells applications10.1016/j.comptc.2019.04.008 ↗
42. Spectroscopic study of thiophene--pyrrole-containing S, N-heteroheptacenes compared to acenes and phenacenes10.1021/acs.jpcb.7b02935 ↗
43. Structure of a new bioactive agent containing combined antibacterial and antifungal pharmacophore sites: 4-{[(E)-(5-Bromo-2-hydroxyphenyl)methylidene]amino}-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide10.1007/s10870-010-9856-x ↗
44. Pyridinic-N-rich carbon dots in IFE-based Turn-off Fluorometric detection of nerve agent Mimic– Diethyl chlorophosphate and multicolor cell imaging10.1016/j.saa.2023.122530 ↗
45. C-C coupling of polymer chains in thin films of oxidized polypyrrole doped by BF4− and PF6− anions: quantum chemical modeling
46. Single and competitive sorption properties and mechanism of functionalized biochar for removing sulfonamide antibiotics from water10.1016/j.cej.2016.11.106 ↗
47. Synthesis and reactivity in inorganic , metal-organic , and nano-metal chemistry synthesis , spectral studies , NLO , and biological studies on metal (II) complexes of s-triazine-based ligand synthesis
48. Synthesis and reactivity in inorganic , metal-organic , and nano-metal chemistry synthesis , spectral studies , NLO , and biological studies on metal (II) complexes of s-triazine-based ligand synthesis
49. Effect of substitution on the optoelectronic properties of dyes for DSSC. A DFT approach10.1142/S0219633617500183 ↗
50. Dislocation motion in plastic deformation of nano polycrystalline metal materials: a phase field crystal method study10.1007/s42114-022-00522-2 ↗
51. Comprehensive modeling of the band gap and absorption spectrum of ${\mathrm{BiVO}}_{4
52. Tracking regulatory mechanism of trace Fe on graphene electromagnetic wave absorption10.1007/s40820-023-01280-6 ↗
53. Structural investigation of discrete solvent protonated vanadium and other transition metal complexes of N’-[(E)-(3-ethoxy-2-hydroxyphenyl)methylidene]benzohydrazide, synthetic, spectroscopic and cytotoxicity studies10.1016/j.ica.2019.03.040 ↗
54. Effects of temperature, axial ligand, and photoexcitation on the structure and spin-state of nickel(II) complexes with water-soluble 5,10,15,20-Tetrakis(1-methylpyridinium-4-yl)porphyrin10.3390/molecules29020310 ↗
55. Density functional theory investigation of nonlinear optical properties of T-graphene quantum dots10.1021/acs.jpca.9b10241 ↗
56. Optimization-based design and control of dynamic systems10.58496/BJM/2023/006 ↗
57. Fine-tuning of nonlinear optical contrasts of hexaphyrin-based molecular switches using inverse design10.3389/fchem.2021.786036 ↗
58. Enhancing hybrid spectrum access in CR-IoT networks: reducing sensing time in low SNR environments
59. Experimental and DFT/TD-DFT computational investigations of the solvent effect on the spectral properties of nitro substituted pyridino[3,4-c]coumarins10.1016/j.molliq.2020.113509 ↗
60. Time-dependent transition density matrix10.1016/j.chemphys.2011.02.001 ↗
61. Thionation enhances the performance of polymeric dopant-free hole-transporting materials for perovskite solar cells
62. Role of the solvent polarity on the optical and electronic characteristics of 1-iodoadamantane10.1039/D3RA05297D ↗
63. Organic kainate single crystals for second-harmonic and broadband THz generation10.1021/acsami.2c18454 ↗