Works by Badawi, Michael
Results: 36
Modulating the Iron Microenvironment for a Cooperative Interplay Between Fe‐N‐C Single Atoms and Fe<sub>3</sub>C Nanoclusters on the Oxygen Reduction Reaction.
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- Small, 2025, v. 21, n. 3, p. 1, doi. 10.1002/smll.202409474
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- Article
Reference‐Quality Free Energy Barriers in Catalysis from Machine Learning Thermodynamic Perturbation Theory.
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- Angewandte Chemie, 2024, v. 136, n. 6, p. 1, doi. 10.1002/ange.202312392
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- Article
Coupled cluster finite temperature simulations of periodic materials via machine learning.
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- NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01249-y
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- Article
Performance of Cu<sup>II</sup>-, Pb<sup>II</sup>-, and Hg<sup>II</sup>-Exchanged Mordenite in the Adsorption of I<sub>2</sub>, ICH<sub>3</sub>, H<sub>2</sub>O, CO, ClCH<sub>3</sub>, and Cl<sub>2</sub>: A Density Functional Study.
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- ChemPhysChem, 2017, v. 18, n. 12, p. 1642, doi. 10.1002/cphc.201700104
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- Article
Unravelling the Methylene Blue Adsorption Mechanism on Doped and Nondoped Polyaniline: A Combined Molecular Modeling and Experimental Investigation.
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- International Journal of Chemical Engineering (1687806X), 2022, p. 1, doi. 10.1155/2022/3181963
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- Article
A first principle evaluation of the adsorption mechanism and stability of volatile organic compounds into NaY zeolite.
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- Zeitschrift für Kristallographie. Crystalline Materials, 2019, v. 234, n. 7/8, p. 469, doi. 10.1515/zkri-2019-0003
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- Article
Reference‐Quality Free Energy Barriers in Catalysis from Machine Learning Thermodynamic Perturbation Theory.
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- Angewandte Chemie International Edition, 2024, v. 63, n. 6, p. 1, doi. 10.1002/anie.202312392
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- Article
Hybrid localized graph kernel for machine learning energy‐related properties of molecules and solids.
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- Journal of Computational Chemistry, 2021, v. 42, n. 20, p. 1390, doi. 10.1002/jcc.26550
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- Article
Electronic structure and optical properties of isolated and TiO<sub>2</sub>‐grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD‐DFT.
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- Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2530, doi. 10.1002/jcc.26027
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- Article
Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study.
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- Nanomaterials (2079-4991), 2019, v. 9, n. 5, p. 715, doi. 10.3390/nano9050715
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- Article
Experimental and ab initio Investigation on the Effect of CO and CO<sub>2</sub> during Hydrodeoxygenation of m‐Cresol over Co/SBA‐15.
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- ChemCatChem, 2023, v. 15, n. 7, p. 1, doi. 10.1002/cctc.202201327
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Investigation of tautomerism of 1,3,5-triazine derivative, stability, and acidity of its tautomers from density functional theory.
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- Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04774-5
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- Article
Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4086-4
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- Article
Interplay between alkali-metal cations and silanol sites in nanosized CHA zeolite and implications for CO<sub>2</sub> adsorption.
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- Communications Chemistry, 2023, v. 6, n. 1, p. 1, doi. 10.1038/s42004-023-00918-1
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Nucleic Acids under Stress: Understanding and Simulating Nucleobase Fragmentation Pathways.
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- ChemPlusChem, 2021, v. 86, n. 10, p. 1426, doi. 10.1002/cplu.202100323
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Using an enhanced multilayer model to analyze the performance of nickel alginate/graphene oxide aerogel, nickel alginate aerogel/activated carbon, and activated carbon in the adsorption of a textile dye pollutant.
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- Environmental Science & Pollution Research, 2022, v. 29, n. 42, p. 63622, doi. 10.1007/s11356-022-20343-6
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- Article
Adaptation of advanced physical models to interpret the adsorption isotherms of lead and cadmium ions onto activated carbon in single-compound and binary systems.
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- Environmental Science & Pollution Research, 2022, v. 29, n. 41, p. 62507, doi. 10.1007/s11356-022-20173-6
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Understanding the Cu<sup>2+</sup> adsorption mechanism on activated carbon using advanced statistical physics modelling.
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- Environmental Science & Pollution Research, 2022, v. 29, n. 36, p. 54882, doi. 10.1007/s11356-022-19795-7
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Theoretical study and analysis of o-nitrophenol adsorption using layered double hydroxides containing Ca-Al, Ni-Al and Zn-Al.
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- Environmental Science & Pollution Research, 2021, v. 28, n. 32, p. 44547, doi. 10.1007/s11356-021-13882-x
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- Article
Electron Transfer from Encapsulated Fe<sub>3</sub>C to the Outermost N‐Doped Carbon Layer for Superior ORR.
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- Advanced Functional Materials, 2024, v. 34, n. 40, p. 1, doi. 10.1002/adfm.202403810
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Advanced Design of Metal Nanoclusters and Single Atoms Embedded in C<sub>1</sub>N<sub>1</sub>‐Derived Carbon Materials for ORR, HER, and OER.
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- Advanced Functional Materials, 2023, v. 33, n. 21, p. 1, doi. 10.1002/adfm.202300405
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- Article
Correlation Between Structure and Mechanical Properties of Amorphous Cu–Ag Alloys.
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- Physica Status Solidi (B), 2021, v. 258, n. 3, p. 1, doi. 10.1002/pssb.202000262
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- Article
Outstanding Performance of a New Exfoliated Clay Impregnated with Rutile TiO 2 Nanoparticles Composite for Dyes Adsorption: Experimental and Theoretical Studies.
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- Coatings (2079-6412), 2022, v. 12, n. 1, p. 22, doi. 10.3390/coatings12010022
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Adsorption of Toluene and Water over Cationic-Exchanged Y Zeolites: A DFT Exploration.
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- Molecules, 2021, v. 26, n. 18, p. 5486, doi. 10.3390/molecules26185486
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- Article
Understanding the Fundamentals of Microporosity Upgrading in Zeolites: Increasing Diffusion and Catalytic Performances.
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- Advanced Science, 2021, v. 8, n. 17, p. 1, doi. 10.1002/advs.202100001
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- Article
DNA Nucleobase under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets.
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- Chemistry - A European Journal, 2020, v. 26, n. 49, p. 11340, doi. 10.1002/chem.202002025
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- Article
Cover Feature: Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations (Chem. Eur. J. 68/2019).
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- Chemistry - A European Journal, 2019, v. 25, n. 68, p. 15427, doi. 10.1002/chem.201903862
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Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations.
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- Chemistry - A European Journal, 2019, v. 25, n. 68, p. 15525, doi. 10.1002/chem.201902462
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- Article
Computational insights into the structure of barium titanosilicate glasses.
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- Journal of the American Ceramic Society, 2019, v. 102, n. 11, p. 6626, doi. 10.1111/jace.16536
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- Article
In silico investigations of some Cyperus rotundus compounds as potential anti-inflammatory inhibitors of 5-LO and LTA4H enzymes.
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- Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 22, p. 11571, doi. 10.1080/07391102.2021.1960197
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In silico drug discovery of IKK-β inhibitors from 2-amino-3-cyano-4-alkyl-6-(2-hydroxyphenyl) pyridine derivatives based on QSAR, docking, molecular dynamics and drug-likeness evaluation studies.
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- Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 2, p. 886, doi. 10.1080/07391102.2020.1819878
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Elucidation of the IR of Cu and Mn substituted intraframework SiBEA zeolites.
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- Topics in Catalysis, 2022, v. 65, n. 7/8, p. 848, doi. 10.1007/s11244-022-01601-w
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- Article
Elimination of Thiophenic Compounds by Cycloaddition with Ethylene for an Efficient Purification of Fuels: A DFT Study.
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- Topics in Catalysis, 2021, v. 64, n. 3/4, p. 288, doi. 10.1007/s11244-020-01377-x
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- Article
Monothiolactide, a New Monomer for the Synthesis of Recyclable, Alternating Ester‐Thioester Polymers.
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- ChemSusChem, 2024, v. 17, n. 23, p. 1, doi. 10.1002/cssc.202400134
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- Article
Bioactive Cellulose Nanopapers Impregnated with Cinnamon Essential Oil for Sustainable Antibacterial Packaging and Extended Shelf Life of Coriander Leaves.
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- Advanced Sustainable Systems, 2024, v. 8, n. 4, p. 1, doi. 10.1002/adsu.202300445
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Structure, stability, and surface diffusion of clusters: Pt<sub>4</sub>/Cu (110) AND Au<sub>4</sub>/Ag (110) surface by molecular dynamics.
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- European Physical Journal - Applied Physics, 2020, v. 91, n. 3, p. 1, doi. 10.1051/epjap/2020200185
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- Article