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Theoretical design and preparation of molecularly imprinted polymers of formaldehyde and acrylamide.
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- Journal of Polymer Research, 2021, v. 28, n. 11, p. 1, doi. 10.1007/s10965-021-02724-6
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- Article
Theoretical Study of the Radical Scavenging Activity of Shikonin and Its Derivatives.
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- Chinese Journal of Chemistry, 2012, v. 30, n. 1, p. 84, doi. 10.1002/cjoc.201100044
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- Article
Theoretical Investigations of the Photophysical Properties of Star-Shaped π-Conjugated Molecules with Triarylboron Unit for Organic Light-Emitting Diodes Applications.
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- International Journal of Molecular Sciences, 2017, v. 18, n. 10, p. 2178, doi. 10.3390/ijms18102178
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- Article
Study on Dicyandiamide-Imprinted Polymers with Computer-Aided Design.
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- International Journal of Molecular Sciences, 2016, v. 17, n. 11, p. 1750, doi. 10.3390/ijms17111750
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Design of Acceptors with Suitable Frontier Molecular Orbitals to Match Donors via Substitutions on Perylene Diimide for Organic Solar Cells.
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- International Journal of Molecular Sciences, 2016, v. 17, n. 5, p. 721, doi. 10.3390/ijms17050721
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- Article
Rational Design of Diketopyrrolopyrrole-Based Small Molecules as Donating Materials for Organic Solar Cells.
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- International Journal of Molecular Sciences, 2015, v. 16, n. 9, p. 20326, doi. 10.3390/ijms160920326
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- Article
A DFT Study of Pyrrole-Isoxazole Derivatives as Chemosensors for Fluoride Anion.
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- International Journal of Molecular Sciences, 2012, v. 13, n. 9, p. 10986, doi. 10.3390/ijms130910986
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- Article
Rational design of multifunctional luminecent materials based on conjugated organoboron derivatives.
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- Journal of Functional Materials / Gongneng Cailiao, 2018, v. 49, n. 9, p. 09188, doi. 10.3969/j.issn.1001-9731.2018.09.036
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- Article
Molecular design of D–π–A–π–D small molecule donor materials with narrow energy gap for organic solar cells applications.
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- Journal of Molecular Modeling, 2023, v. 29, n. 9, p. 1, doi. 10.1007/s00894-023-05680-8
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Design of sensitizer with suitable frontier molecular orbital via substitution on starburst triphenylamine derivative.
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- Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04784-3
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- Article
Theoretical research of molecular imprinted polymers formed from formaldehyde and methacrylic acid.
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- Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-04362-z
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- Article
Computational study on optoelectronic and charge transport properties of diketopyrrolopyrrole-based A–D–A–D–A structure molecules for organic solar cells.
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- Journal of Molecular Modeling, 2019, v. 25, n. 11, p. N.PAG, doi. 10.1007/s00894-019-4230-1
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- Article
Optimization of enrofloxacin-imprinted polymers by computer-aided design.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2836-5
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- Article
Rational design of multifunctional star-shaped molecules with a 1,3,5-triazine core and different arms for application in organic light-emitting diodes and organic solar cells.
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- Journal of Molecular Modeling, 2015, v. 21, n. 8, p. 1, doi. 10.1007/s00894-015-2761-7
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Utilization of theoretical studies of the imprinting ratio to guide experimental research into the molecular imprinted polymers formed using enrofloxacin and methacrylic acid.
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- Journal of Molecular Modeling, 2014, v. 20, n. 10, p. 1, doi. 10.1007/s00894-014-2456-5
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- Article
Rational design of organoboron derivatives as chemosensors for fluoride and cyanide anions and charge transport and luminescent materials for organic light-emitting diodes.
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- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2169-9
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- Article
Theoretical study of photophysical properties of 1,4-dihydropyrrolo[3,2-b]pyrrole-cored branched molecules with thienylenevinylene arms toward broad absorption spectra for solar cells.
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- Journal of Molecular Modeling, 2013, v. 19, n. 9, p. 3875, doi. 10.1007/s00894-013-1920-y
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Theoretical investigation into optical and electronic properties of 1,8-naphthalimide derivatives.
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- Journal of Molecular Modeling, 2013, v. 19, n. 4, p. 1685, doi. 10.1007/s00894-012-1734-3
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- Article
Theoretical investigation of the radical scavenging activity of shikonin and acylshikonin derivatives.
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- Journal of Molecular Modeling, 2012, v. 18, n. 4, p. 1401, doi. 10.1007/s00894-011-1170-9
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- Article
Theoretical study on photophysical properties of multifunctional star-shaped molecules with 1,8-naphthalimide core for organic light-emitting diode and organic solar cell application.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 7, p. 1, doi. 10.1007/s00214-015-1693-8
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- Article
Theoretical study of chemosensor for fluoride anion and optical properties of the derivatives of diketopyrrolopyrrole.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 8, p. 1, doi. 10.1007/s00214-012-1260-5
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- Article
Theoretical study of the excited-state intramolecular proton transfer and rotamerism in 2,5-bis(2-hydroxyphenyl)-1,3,4-oxadiazole.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 5/6, p. 351, doi. 10.1007/s00214-009-0694-x
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- Article
Substituent effects in the tuning of excited-state intramolecular proton transfer and optical properties of the derivatives of 2-(2-hydroxyphenyl)-5-phenyl-1,3,4-oxadiazole.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 331, doi. 10.1007/s00214-009-0613-1
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- Article
Theoretical investigation of chemosensor for fluoride anion based on amidophthalimide derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 225, doi. 10.1007/s00214-009-0603-3
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- Article
Theoretical investigation of photoelectric properties of the four-coordinate organoboron compounds based on diketopyrrolopyrrole derivatives.
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- Journal of Molecular Science, 2024, v. 40, n. 2, p. 153, doi. 10.13563/j.cnki.jmolsci.2023.06.007
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- Article
Detection of Chemical Composition of Sea Water Based on Gaussian Wavelet.
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- Journal of Coastal Research, 2018, v. 83, p. 17, doi. 10.2112/SI83-004.1
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Synthesis and characterisation of two new bicyclic oxazolidines and investigation of their optoelectronic properties using density functional theory.
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- Journal of the National Science Foundation of Sri Lanka, 2018, v. 46, n. 2, p. 197, doi. 10.4038/jnsfsr.v46i2.8420
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- Article
Study of self-assembly system of norfloxacin molecularly imprinted polymers based on simulated design.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02712-x
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- Article
Rational design of diketopyrrolopyrrole-based multifunctional materials for organic light-emitting diodes and organic solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2347-4
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- Article
Theoretical Studies of Photophysical Properties of D−π−A−π−D-Type Diketopyrrolopyrrole-Based Molecules for Organic Light-Emitting Diodes and Organic Solar Cells.
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- Molecules, 2020, v. 25, n. 3, p. 667, doi. 10.3390/molecules25030667
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Removal of Chromium(VI) from Aqueous Solutions Using Fe<sub>3</sub>O<sub>4</sub> Magnetic Polymer Microspheres Functionalized with Amino Groups.
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- Materials (1996-1944), 2015, v. 8, n. 12, p. 8378, doi. 10.3390/ma8125461
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- Article
Anchoring Guanidine Polymer onto Sesbania Gum to Endow Excellent Antibacterial Function.
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- Macromolecular Chemistry & Physics, 2023, v. 224, n. 7, p. 1, doi. 10.1002/macp.202200430
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- Article
A novel Z‐scheme Er<sup>3+</sup>:Yb<sub>0.5</sub>Y<sub>2.5</sub>Al<sub>5</sub>N<sub>0.01</sub>F<sub>0.01</sub>O<sub>11.98</sub>/g‐C<sub>3</sub>N<sub>4</sub>–Pt–BiPO<sub>4</sub> photocatalyst for enhanced photocatalytic degradation of azofuchsin and ciprofloxacin
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- Journal of the American Ceramic Society, 2021, v. 104, n. 12, p. 6319, doi. 10.1111/jace.18033
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- Article
A DFT study on the radical scavenging activity of hydroxyanthraquinone derivatives in rhubarb.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 5, p. 1064, doi. 10.1002/qua.22466
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- Article