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How Computations Can Assist the Rational Design of Drugs for Photodynamic Therapy: Photosensitizing Activity Assessment of a Ru(II)-BODIPY Assembly.
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- Molecules, 2022, v. 27, n. 17, p. 5635, doi. 10.3390/molecules27175635
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- Article
Porphyrins and Metalloporphyrins Combined with N-Heterocyclic Carbene (NHC) Gold(I) Complexes for Photodynamic Therapy Application: What Is the Weight of the Heavy Atom Effect?
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- Molecules, 2022, v. 27, n. 13, p. 4046, doi. 10.3390/molecules27134046
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A Review on Coordination Properties of Al(III) and Fe(III) toward Natural Antioxidant Molecules: Experimental and Theoretical Insights.
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- Molecules, 2021, v. 26, n. 9, p. 2603, doi. 10.3390/molecules26092603
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Photophysical Properties of Nitrated and Halogenated Phosphorus Tritolylcorrole Complexes: Insights from Theory.
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- Molecules, 2018, v. 23, n. 11, p. 2779, doi. 10.3390/molecules23112779
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- Article
Metal Atom Effect on the Photophysical Properties of Mg(II), Zn(II), Cd(II), and Pd(II) Tetraphenylporphyrin Complexes Proposed as Possible Drugs in Photodynamic Therapy.
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- Molecules, 2017, v. 22, n. 7, p. 1093, doi. 10.3390/molecules22071093
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Can Expanded Bacteriochlorins Act as Photosensitizers in Photodynamic Therapy? Good News from Density Functional Theory Computations.
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- Molecules, 2016, v. 21, n. 3, p. 288, doi. 10.3390/molecules21030288
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Theoretical mechanistic study of the formic acid decomposition assisted by a Ru(II)-phosphine catalyst.
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- Journal of Molecular Modeling, 2014, v. 20, n. 5, p. 1, doi. 10.1007/s00894-014-2250-4
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Computational assessment of the use of graphene‐based nanosheets as Pt<sup>II</sup> chemotherapeutics delivery systems.
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- Journal of Computational Chemistry, 2024, v. 45, n. 24, p. 2059, doi. 10.1002/jcc.27394
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Ruthenium complexes bearing nile red chromophore and one of its derivative: Theoretical evaluation of PDT‐related properties.
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- Journal of Computational Chemistry, 2024, v. 45, n. 23, p. 2034, doi. 10.1002/jcc.27392
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On the origin of photodynamic activity of hypericin and its iodine-containing derivatives.
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- Journal of Computational Chemistry, 2022, v. 43, n. 30, p. 2037, doi. 10.1002/jcc.27002
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Anticancer Activity, Reduction Mechanism and G-Quadruplex DNA Binding of a Redox-Activated Platinum(IV)–Salphen Complex.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 24, p. 15579, doi. 10.3390/ijms232415579
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- Article
Triplet Excited State Mechanistic Study of meso‐Substituted Methylthio Bodipy Derivative: Time‐Resolved Optical and Electron Paramagnetic Resonance Spectral Studies.
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- ChemPhotoChem, 2024, v. 8, n. 7, p. 1, doi. 10.1002/cptc.202300320
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- Article
Dinuclear Ruthenium(II)‐Pyrrolide Complexes Linked by Different Organic Units as PDT Photosensitizers: Computational Study of the Linker Influence on the Photophysical Properties.
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- ChemPhotoChem, 2022, v. 6, n. 10, p. 1, doi. 10.1002/cptc.202200094
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- Article
Activation by Glutathione in Hypoxic Environment of an Azo‐based Rhodamine Activatable Photosensitizer. A Computational Elucidation.
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- Chemistry - A European Journal, 2022, v. 28, n. 13, p. 1, doi. 10.1002/chem.202104083
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Computational Analysis of Photophysical Properties and Reactivity of a New Phototherapeutic Cyclometalated Au(III)‐Hydride Complex.
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- Chemistry - A European Journal, 2021, v. 27, n. 62, p. 15528, doi. 10.1002/chem.202102701
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- Article
Spin–Orbit Charge‐Transfer Intersystem Crossing (ISC) in Compact Electron Donor–Acceptor Dyads: ISC Mechanism and Application as Novel and Potent Photodynamic Therapy Reagents.
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- Chemistry - A European Journal, 2020, v. 26, n. 5, p. 1091, doi. 10.1002/chem.201904306
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- Article
Vis–NIR Electrochromism and NIR–Green Electroluminochromism in Dual Functional Benzothiadiazole‐Arylamine Mixed‐Valence Compounds.
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- Advanced Optical Materials, 2023, v. 11, n. 1, p. 1, doi. 10.1002/adom.202201506
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Computational Studies of the Photogeneration from Dihydrosanguinarine and the Probable Cytotoxicity Mechanism of Sanguinarine.
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- Applied Sciences (2076-3417), 2022, v. 12, n. 3, p. 1095, doi. 10.3390/app12031095
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Quantum mechanical DFT elucidation of CO<sub>2</sub> catalytic conversion mechanisms: Three examples.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25572
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A combined Monte Carlo/DFT approach to simulate UV‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study.
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- Journal of Computational Chemistry, 2021, v. 42, n. 15, p. 1054, doi. 10.1002/jcc.26505
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Electronic spectra and intersystem spin-orbit coupling in 1,2- and 1,3-squaraines.
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- Journal of Computational Chemistry, 2014, v. 35, n. 29, p. 2107, doi. 10.1002/jcc.23725
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Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems.
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- Materials (1996-1944), 2017, v. 10, n. 9, p. 981, doi. 10.3390/ma10090981
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Chemical Insights into the Antioxidant Mechanisms of Alkylseleno and Alkyltelluro Phenols: Periodic Relatives Behaving Differently.
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- Chemistry - A European Journal, 2018, v. 24, n. 34, p. 8686, doi. 10.1002/chem.201800913
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- Article
Theoretical Insights into the Switching Off/On of <sup>1</sup>O<sub>2</sub> Photosensitization in Chemicontrolled Photodynamic Therapy.
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- Chemistry - A European Journal, 2018, v. 24, n. 14, p. 3512, doi. 10.1002/chem.201704768
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Trimethylphosphate and Dimethylphosphate Hydrolysis by Binuclear Cd<sup>II</sup>, Mn<sup>II</sup>, and Zn<sup>II</sup>-Fe<sup>II</sup> Promiscuous Organophosphate-Degrading Enzyme: Reaction Mechanisms.
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- Chemistry - A European Journal, 2017, v. 23, n. 55, p. 13742, doi. 10.1002/chem.201702379
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Theoretical investigation of the absorption spectra and singlet-triplet energy gap of positively charged tetraphenylporphyrins as potential photodynamic therapy photosensitizers.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 9, p. 902, doi. 10.1139/cjc-2012-0449
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BODIPY for photodynamic therapy applications: computational study of the effect of bromine substitution on <sup>1</sup>O<sub>2</sub> photosensitization.
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- Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3727-3
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- Article