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Computational assessment of the use of graphene‐based nanosheets as Pt<sup>II</sup> chemotherapeutics delivery systems.
- Published in:
- Journal of Computational Chemistry, 2024, v. 45, n. 24, p. 2059, doi. 10.1002/jcc.27394
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- Article
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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- Article
A Photodynamic and Photochemotherapeutic Platinum‐Iridium Charge‐Transfer Conjugate for Anticancer Therapy.
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- Angewandte Chemie, 2024, v. 136, n. 23, p. 1, doi. 10.1002/ange.202400476
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- Article
A Photodynamic and Photochemotherapeutic Platinum‐Iridium Charge‐Transfer Conjugate for Anticancer Therapy.
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- Angewandte Chemie International Edition, 2024, v. 63, n. 23, p. 1, doi. 10.1002/anie.202400476
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- Article
Insights on cyclophosphamide metabolism and anticancer mechanism of action: A computational study.
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- Journal of Computational Chemistry, 2024, v. 45, n. 10, p. 663, doi. 10.1002/jcc.27280
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- Article
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
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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- 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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- Article
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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- Article
Synthesis, Characterization and Host-Guest Complexation of Asplatin: Improved In Vitro Cytotoxicity and Biocompatibility as Compared to Cisplatin.
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- Pharmaceuticals (14248247), 2022, v. 15, n. 2, p. 259, doi. 10.3390/ph15020259
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- Publication type:
- Article
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
Iodido equatorial ligands influence on the mechanism of action of Pt(IV) and Pt(II) anti‐cancer complexes: A DFT computational study.
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- Journal of Computational Chemistry, 2021, v. 42, n. 9, p. 608, doi. 10.1002/jcc.26483
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- Article
Exploring the Structure–Performance Relationship of Sulfonated Polysulfone Proton Exchange Membrane by a Combined Computational and Experimental Approach.
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- Polymers (20734360), 2021, v. 13, n. 6, p. 959, doi. 10.3390/polym13060959
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- Article
Host-Guest Complexation of Oxaliplatin and Para- Sulfonatocalix[n]Arenes for Potential Use in Cancer Therapy.
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- Molecules, 2020, v. 25, n. 24, p. 5926, doi. 10.3390/molecules25245926
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- Article
Sequestering Ability of a Synthetic Chelating Agent towards Copper(II) and Iron(III): A Detailed Theoretical and Experimental Analysis.
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- Chemistry - An Asian Journal, 2020, v. 15, n. 20, p. 3266, doi. 10.1002/asia.202000717
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- Publication type:
- Article
A multi-methodological inquiry of the behavior of cisplatin-based Pt(IV) derivatives in the presence of bioreductants with a focus on the isolated encounter complexes.
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- Journal of Biological Inorganic Chemistry (JBIC), 2020, v. 25, n. 4, p. 655, doi. 10.1007/s00775-020-01789-w
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- Article
A metadynamics perspective on the reduction mechanism of the Pt(IV) asplatin prodrug.
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- Journal of Computational Chemistry, 2020, v. 41, n. 4, p. 290, doi. 10.1002/jcc.26100
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- Article
Rationalization of the Superior Anticancer Activity of Phenanthriplatin: An In‐Depth Computational Exploration.
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- Chemistry - A European Journal, 2020, v. 26, n. 1, p. 259, doi. 10.1002/chem.201903831
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- Article
Structures, binding energies, temperature effects, infrared spectroscopy of [Mg(NH<sub>3</sub>)<sub>n = 1−10</sub>]<sup>+</sup> clusters from DFT and MP2 investigations.
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- Journal of Computational Chemistry, 2019, v. 40, n. 18, p. 1707, doi. 10.1002/jcc.25825
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- Article
Structures, binding energies and temperature effects in MgNH3n=1-102+ clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 5, p. N.PAG, doi. 10.1007/s00214-019-2454-x
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- Article
Rational Design of Modified Oxobacteriochlorins as Potential Photodynamic Therapy Photosensitizers.
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- International Journal of Molecular Sciences, 2019, v. 20, n. 8, p. 2002, doi. 10.3390/ijms20082002
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- Publication type:
- Article
The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl‐based mimetics.
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- Journal of Computational Chemistry, 2019, v. 40, n. 8, p. 944, doi. 10.1002/jcc.25775
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- Publication type:
- Article
The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study.
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- Angewandte Chemie, 2019, v. 131, n. 12, p. 4016, doi. 10.1002/ange.201900134
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- Article
The Onset of Dehydrogenation in Solid Ammonia Borane: An Ab Initio Metadynamics Study.
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- Angewandte Chemie International Edition, 2019, v. 58, n. 12, p. 3976, doi. 10.1002/anie.201900134
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- Article
Insights from Computations on the Mechanism of Reduction by Ascorbic Acid of Pt<sup>IV</sup> Prodrugs with Asplatin and Its Chlorido and Bromido Analogues as Model Systems.
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- Chemistry - A European Journal, 2018, v. 24, n. 38, p. 9572, doi. 10.1002/chem.201800488
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- Article
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
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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- Article
B,N‐Codoped graphene as catalyst for the oxygen reduction reaction: Insights from periodic and cluster DFT calculations.
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- Journal of Computational Chemistry, 2018, v. 39, n. 11, p. 637, doi. 10.1002/jcc.25148
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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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- Article
A DFT investigation of a bulky biomimetic model catalyzing the 5′-outer ring deiodination of thyroxine.
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- Journal of Molecular Modeling, 2016, v. 22, n. 12, p. 1, doi. 10.1007/s00894-016-3154-2
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- Article
Computation modeling as a tool for the exploration of complex multistep reaction cycles in homogeneous catalysis. Some selected examples in the framework of the use of hydrogen as a fuel of the future.
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- 2016
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- Publication type:
- Other
Computational Insight on CO<sub>2</sub> Fixation to Produce Styrene Carbonate Assisted by a Single-Center Aluminum(III) Catalyst and Quaternary Ammonium Salts.
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- ChemCatChem, 2016, v. 8, n. 6, p. 1167, doi. 10.1002/cctc.201501272
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- Article
Mechanism of Thyroxine Deiodination by Naphthyl-Based Iodothyronine Deiodinase Mimics and the Halogen Bonding Role: A DFT Investigation.
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- Chemistry - A European Journal, 2015, v. 21, n. 23, p. 8554, doi. 10.1002/chem.201406466
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- Article
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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- Article
Hydrogen Release from Dialkylamine-Boranes Promoted by Mg and Ca Complexes: A DFT Analysis of the Reaction Mechanism.
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- Chemistry - A European Journal, 2014, v. 20, n. 20, p. 5967, doi. 10.1002/chem.201304329
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- Article
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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- Publication type:
- Article
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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- Publication type:
- Article
EH<sub>3</sub> (E=N, P, As) and H<sub>2</sub> Activation with N-Heterocyclic Silylene and Germylene Homologues.
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- Chemistry - A European Journal, 2013, v. 19, n. 24, p. 7835, doi. 10.1002/chem.201203736
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- Article
The nature of the C-As bonds in arsaalkynes: an atoms in molecules and electron localization function study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 3, p. 1, doi. 10.1007/s00214-012-1141-y
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- Publication type:
- Article
Do Rhodium Bis(σ-amine-borane) Complexes Play a Role as Intermediates in Dehydrocoupling Reactions of Amine-boranes?
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- Chemistry - A European Journal, 2011, v. 17, n. 51, p. 14586, doi. 10.1002/chem.201102365
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- Publication type:
- Article
Hydration of ionic species studied by the reference interaction site model with a repulsive bridge correction.
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- Journal of Computational Chemistry, 2008, v. 29, n. 14, p. 2406, doi. 10.1002/jcc.20979
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- Article
The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 5/6, p. 765, doi. 10.1007/s00214-006-0199-9
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- Article
Structures and Electronic Absorption Spectra of a Recently Synthesised Class of Photodynamic Therapy Agents.
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- Chemistry - A European Journal, 2006, v. 12, n. 26, p. 6797, doi. 10.1002/chem.200501636
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- Publication type:
- Article
How Can Uranium Ions (U+, U2+) Activate the O—H Bond of Water in the Gas Phase?Financial support from the Università degli Studi della Calabria and MIUR is gratefully acknowledged.
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- Angewandte Chemie, 2006, v. 118, n. 7, p. 1113, doi. 10.1002/ange.200501931
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- Article
Methane activation by chromium oxide cations in the gas phase: A theoretical study.
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- Journal of Computational Chemistry, 2006, v. 27, n. 2, p. 174, doi. 10.1002/jcc.20335
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- Publication type:
- Article
How Can Uranium Ions (U+, U2+) Activate the O—H Bond of Water in the Gas Phase?Financial support from the Università degli Studi della Calabria and MIUR is gratefully acknowledged.
- Published in:
- Angewandte Chemie International Edition, 2006, v. 45, n. 7, p. 1095, doi. 10.1002/anie.200501931
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- Publication type:
- Article
About the Mulliken electronegativity in DFT.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2005, v. 114, n. 1-3, p. 38, doi. 10.1007/s00214-005-0641-4
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- Article
On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation.
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- Journal of Computational Chemistry, 2004, v. 25, n. 7, p. 994
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- Article
On the interaction between manganese cation (Mn.
- Published in:
- International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 903, doi. 10.1002/qua.954
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- Publication type:
- Article