Works matching AU Badawi, Michael

Results: 38

Understanding the Fundamentals of Microporosity Upgrading in Zeolites: Increasing Diffusion and Catalytic Performances.

Published in:

Advanced Science, 2021, v. 8, n. 17, p. 1, doi. 10.1002/advs.202100001

By:

Qin, Zhengxing;
Zeng, Shu;
Melinte, Georgian;
Bučko, Tomáš;
Badawi, Michael;
Shen, Yanfeng;
Gilson, Jean‐Pierre;
Ersen, Ovidiu;
Wei, Yingxu;
Liu, Zhongmin;
Liu, Xinmei;
Yan, Zifeng;
Xu, Shutao;
Valtchev, Valentin;
Mintova, Svetlana

Publication type:

Article

A first principle evaluation of the adsorption mechanism and stability of volatile organic compounds into NaY zeolite.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2019, v. 234, n. 7/8, p. 469, doi. 10.1515/zkri-2019-0003

By:

Hessou, Etienne P.;
Jabraoui, Hicham;
Hounguè, M. T. Alice Kpota;
Mensah, Jean-Baptiste;
Pastore, Mariachiara;
Badawi, Michael

Publication type:

Article

Monothiolactide, a New Monomer for the Synthesis of Recyclable, Alternating Ester‐Thioester Polymers.

Published in:

ChemSusChem, 2024, v. 17, n. 23, p. 1, doi. 10.1002/cssc.202400134

By:

Narmon, An Sofie;
Jenisch, Lilliana M.;
Rey, Jérôme;
Khalil, Ibrahim;
Badawi, Michael;
Dusselier, Michiel

Publication type:

Article

Reference‐Quality Free Energy Barriers in Catalysis from Machine Learning Thermodynamic Perturbation Theory.

Published in:

Angewandte Chemie International Edition, 2024, v. 63, n. 6, p. 1, doi. 10.1002/anie.202312392

By:

Rey, Jérôme;
Chizallet, Céline;
Rocca, Dario;
Bučko, Tomáš;
Badawi, Michael

Publication type:

Article

Investigation of tautomerism of 1,3,5-triazine derivative, stability, and acidity of its tautomers from density functional theory.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 5, p. 1, doi. 10.1007/s00894-021-04774-5

By:

Bede, Lucie Affoue;
Koffi, Alain Kouassi;
Beke, Fred-Lawson Ekozias Digre;
Semmeq, Abderrahmane;
Badawi, Michael

Publication type:

Article

Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4086-4

By:

Kanhounnon, Wilfried G.;
Kuevi, Urbain A.;
Kpotin, Gaston A.;
Koudjina, Simplice;
Houngue, Alice Kpota;
Atohoun, Guy Y. S.;
Mensah, Jean-Baptiste;
Badawi, Michael

Publication type:

Article

Adsorption of Toluene and Water over Cationic-Exchanged Y Zeolites: A DFT Exploration.

Published in:

Molecules, 2021, v. 26, n. 18, p. 5486, doi. 10.3390/molecules26185486

By:

Hessou, Etienne P.;
Bédé, Lucie A.;
Jabraoui, Hicham;
Semmeq, Abderrahmane;
Badawi, Michael;
Valtchev, Valentin

Publication type:

Article

Coupled cluster finite temperature simulations of periodic materials via machine learning.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01249-y

By:

Herzog, Basile;
Gallo, Alejandro;
Hummel, Felix;
Badawi, Michael;
Bučko, Tomáš;
Lebègue, Sébastien;
Grüneis, Andreas;
Rocca, Dario

Publication type:

Article

Nucleic Acids under Stress: Understanding and Simulating Nucleobase Fragmentation Pathways.

Published in:

ChemPlusChem, 2021, v. 86, n. 10, p. 1426, doi. 10.1002/cplu.202100323

By:

Semmeq, Abderrahmane;
Badawi, Michael;
Dziurla, Marie‐Antoinette;
Ouaskit, Said;
Monari, Antonio

Publication type:

Article

Electron Transfer from Encapsulated Fe3C to the Outermost N‐Doped Carbon Layer for Superior ORR.

Published in:

Advanced Functional Materials, 2024, v. 34, n. 40, p. 1, doi. 10.1002/adfm.202403810

By:

Quílez‐Bermejo, Javier;
Daouli, Ayoub;
Dalí, Sergio García;
Cui, Yingdan;
Zitolo, Andrea;
Castro‐Gutiérrez, Jimena;
Emo, Mélanie;
Izquierdo, Maria T.;
Mustain, William;
Badawi, Michael;
Celzard, Alain;
Fierro, Vanessa

Publication type:

Article

Bioactive Cellulose Nanopapers Impregnated with Cinnamon Essential Oil for Sustainable Antibacterial Packaging and Extended Shelf Life of Coriander Leaves.

Published in:

Advanced Sustainable Systems, 2024, v. 8, n. 4, p. 1, doi. 10.1002/adsu.202300445

By:

K. V., Neenu;
Begum, P. M. Sabura;
Kumar, Aswathy V.;
Kanoth, Bipinbal Parambath;
Sankar, Sameera;
Parameswaranpillai, Jyotishkumar;
Badawi, Michael;
Dominic C D, Midhun

Publication type:

Article

Structure, stability, and surface diffusion of clusters: Pt4/Cu (110) AND Au4/Ag (110) surface by molecular dynamics.

Published in:

European Physical Journal - Applied Physics, 2020, v. 91, n. 3, p. 1, doi. 10.1051/epjap/2020200185

By:

El Ganaoui, Mohammed;
El Jouad, Mohamed;
Bennacer, Rachid;
Nunzi, Jean-Michel;
Eddiai, Fouad;
Dardouri, Moloudi;
Hassani, Abdessamad;
Badawi, Michael;
Sbiaai, Khalid;
Hassnaoui, Abdellatif

Publication type:

Article

Unravelling the Methylene Blue Adsorption Mechanism on Doped and Nondoped Polyaniline: A Combined Molecular Modeling and Experimental Investigation.

Published in:

International Journal of Chemical Engineering (1687806X), 2022, p. 1, doi. 10.1155/2022/3181963

By:

Djellali, Souad;
Touati, Amani;
Semmeq, Abderrahmane;
Kebaili, Maya;
Badawi, Michael;
Bonilla-Petriciolet, Adrián

Publication type:

Article

In silico investigations of some Cyperus rotundus compounds as potential anti-inflammatory inhibitors of 5-LO and LTA4H enzymes.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 22, p. 11571, doi. 10.1080/07391102.2021.1960197

By:

Fenanir, Fares;
Semmeq, Abderrahmane;
Benguerba, Yacine;
Badawi, Michael;
Dziurla, Marie-Antoinette;
Amira, Smain;
Laouer, Hocine

Publication type:

Article

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.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 2, p. 886, doi. 10.1080/07391102.2020.1819878

By:

Hammoudi, Nour-El-Houda;
Benguerba, Yacine;
Attoui, Ayoub;
Hognon, Cecilia;
Lemaoui, Tarek;
Sobhi, Widad;
Benaicha, Mohamed;
Badawi, Michael;
Monari, Antonio

Publication type:

Article

Performance of CuII-, PbII-, and HgII-Exchanged Mordenite in the Adsorption of I2, ICH3, H2O, CO, ClCH3, and Cl2: A Density Functional Study.

Published in:

ChemPhysChem, 2017, v. 18, n. 12, p. 1642, doi. 10.1002/cphc.201700104

By:

Chibani, Siwar;
Medlej, Israa;
Lebègue, Sébastien;
Ángyán, János G.;
Cantrel, Laurent;
Badawi, Michael

Publication type:

Article

Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study.

Published in:

Nanomaterials (2079-4991), 2019, v. 9, n. 5, p. 715, doi. 10.3390/nano9050715

By:

Hessou, Etienne Paul;
Ponce-Vargas, Miguel;
Mensah, Jean-Baptiste;
Tielens, Frederik;
Santos, Juan Carlos;
Badawi, Michael

Publication type:

Article

The curious case of polyaniline-graphene nanocomposites: a review on their application as exceptionally conductive and gas sensitive materials.

Published in:

Critical Reviews in Solid State & Materials Science, 2024, v. 49, n. 5, p. 973, doi. 10.1080/10408436.2023.2274900

By:

Boublia, Abir;
Guezzout, Zahir;
Haddaoui, Nacerddine;
Badawi, Michael;
Darwish, Ahmad S;
Lemaoui, Tarek;
Lebouachera, Seif El Islam;
Yadav, Krishna Kumar;
Alreshidi, Maha Awjan;
Algethami, Jari S.;
Abbas, Mohamed;
Banat, Fawzi;
AlNashef, Inas M;
Jeon, Byong-Hun;
Benguerba, Yacine

Publication type:

Article

Advanced Design of Metal Nanoclusters and Single Atoms Embedded in C1N1‐Derived Carbon Materials for ORR, HER, and OER.

Published in:

Advanced Functional Materials, 2023, v. 33, n. 21, p. 1, doi. 10.1002/adfm.202300405

By:

Quílez‐Bermejo, Javier;
García‐Dalí, Sergio;
Daouli, Ayoub;
Zitolo, Andrea;
Canevesi, Rafael L.S.;
Emo, Mélanie;
Izquierdo, María T.;
Badawi, Michael;
Celzard, Alain;
Fierro, Vanessa

Publication type:

Article

Outstanding Performance of a New Exfoliated Clay Impregnated with Rutile TiO 2 Nanoparticles Composite for Dyes Adsorption: Experimental and Theoretical Studies.

Published in:

Coatings (2079-6412), 2022, v. 12, n. 1, p. 22, doi. 10.3390/coatings12010022

By:

Ahmed, Inas A.;
Seliem, Moaaz K.;
Lima, Eder C.;
Badawi, Michael;
Li, Zichao;
Bonilla-Petriciolet, Adrián;
Anastopoulos, Ioannis

Publication type:

Article

Hybrid localized graph kernel for machine learning energy‐related properties of molecules and solids.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 20, p. 1390, doi. 10.1002/jcc.26550

By:

Casier, Bastien;
Chagas da Silva, Mauricio;
Badawi, Michael;
Pascale, Fabien;
Bučko, Tomáš;
Lebègue, Sébastien;
Rocca, Dario

Publication type:

Article

Electronic structure and optical properties of isolated and TiO2‐grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD‐DFT.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 29, p. 2530, doi. 10.1002/jcc.26027

By:

Daoudi, Syrine;
Semmeq, Abderrahmane;
Badawi, Michael;
Assfeld, Xavier;
Arfaoui, Youssef;
Pastore, Mariachiara

Publication type:

Article

Reference‐Quality Free Energy Barriers in Catalysis from Machine Learning Thermodynamic Perturbation Theory.

Published in:

Angewandte Chemie, 2024, v. 136, n. 6, p. 1, doi. 10.1002/ange.202312392

By:

Rey, Jérôme;
Chizallet, Céline;
Rocca, Dario;
Bučko, Tomáš;
Badawi, Michael

Publication type:

Article

Contribution of DFT to the optimization of Ni-based catalysts for dry reforming of methane: a review.

Published in:

Catalysis Reviews: Science & Engineering, 2023, v. 65, n. 4, p. 1468, doi. 10.1080/01614940.2021.2020518

By:

Alioui, Oualid;
Badawi, Michael;
Erto, Alessandro;
Amin, Mohammed A.;
Tirth, Vineet;
Jeon, Byong-Hun;
Islam, Saiful;
Balsamo, Marco;
Virginie, Mirella;
Ernst, Barbara;
Benguerba, Yacine

Publication type:

Article

Theoretical study and analysis of o-nitrophenol adsorption using layered double hydroxides containing Ca-Al, Ni-Al and Zn-Al.

Published in:

Environmental Science & Pollution Research, 2021, v. 28, n. 32, p. 44547, doi. 10.1007/s11356-021-13882-x

By:

Sellaoui, Lotfi;
Yazidi, Amira;
Ali, Jawad;
Dotto, Guilherme Luiz;
Bonilla-Petriciolet, Adrian;
Oliveira, Luis F. S.;
Badawi, Michael;
Chen, Zhuqi

Publication type:

Article

DNA Nucleobase under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 49, p. 11340, doi. 10.1002/chem.202002025

By:

Semmeq, Abderrahmane;
Badawi, Michael;
Hasnaoui, Abdellatif;
Ouaskit, Said;
Monari, Antonio

Publication type:

Article

Cover Feature: Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations (Chem. Eur. J. 68/2019).

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 68, p. 15427, doi. 10.1002/chem.201903862

By:

Semmeq, Abderrahmane;
Monari, Antonio;
Badawi, Michael;
Ouaskit, Said

Publication type:

Article

Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 68, p. 15525, doi. 10.1002/chem.201902462

By:

Semmeq, Abderrahmane;
Monari, Antonio;
Badawi, Michael;
Ouaskit, Said

Publication type:

Article

Interplay between alkali-metal cations and silanol sites in nanosized CHA zeolite and implications for CO2 adsorption.

Published in:

Communications Chemistry, 2023, v. 6, n. 1, p. 1, doi. 10.1038/s42004-023-00918-1

By:

Ghojavand, Sajjad;
Dib, Eddy;
Rey, Jérôme;
Daouli, Ayoub;
Clatworthy, Edwin B.;
Bazin, Philippe;
Ruaux, Valérie;
Badawi, Michael;
Mintova, Svetlana

Publication type:

Article

Elucidation of the IR of Cu and Mn substituted intraframework SiBEA zeolites.

Published in:

Topics in Catalysis, 2022, v. 65, n. 7/8, p. 848, doi. 10.1007/s11244-022-01601-w

By:

Hessou, Etienne P.;
Badawi, Michael;
Valentin, Laetitia;
Atohoun, Guy;
Dzwigaj, Stanislaw;
Calatayud, Monica;
Tielens, Frederik

Publication type:

Article

Elimination of Thiophenic Compounds by Cycloaddition with Ethylene for an Efficient Purification of Fuels: A DFT Study.

Published in:

Topics in Catalysis, 2021, v. 64, n. 3/4, p. 288, doi. 10.1007/s11244-020-01377-x

By:

Kanhounnon, Wilfried G.;
Richard, Frédéric;
Kpotin, Gaston A.;
Koudjina, Simplice;
Kuevi, Urbain A.;
Atohoun, Guy S.;
Badawi, Michael

Publication type:

Article

Experimental and ab initio Investigation on the Effect of CO and CO2 during Hydrodeoxygenation of m‐Cresol over Co/SBA‐15.

Published in:

ChemCatChem, 2023, v. 15, n. 7, p. 1, doi. 10.1002/cctc.202201327

By:

Teles, Camila A.;
Gueddida, Saber;
Deplazes, Roger;
Ciotonea, Carmen;
Canilho, Nadia;
Lebègue, Sébastien;
Dhainaut, Jérémy;
Badawi, Michael;
Richard, Frédéric;
Royer, Sébastien

Publication type:

Article

Modulating the Iron Microenvironment for a Cooperative Interplay Between Fe‐N‐C Single Atoms and Fe3C Nanoclusters on the Oxygen Reduction Reaction.

Published in:

Small, 2025, v. 21, n. 3, p. 1, doi. 10.1002/smll.202409474

By:

Dessalle, Anthony;
Quílez‐Bermejo, Javier;
Hounfodji, Jean Wilfried;
Badawi, Michael;
Zitolo, Andrea;
Emo, Mélanie;
Izquierdo, María T.;
Xu, Feina;
Fierro, Vanessa;
Celzard, Alain

Publication type:

Article

Correlation Between Structure and Mechanical Properties of Amorphous Cu–Ag Alloys.

Published in:

Physica Status Solidi (B), 2021, v. 258, n. 3, p. 1, doi. 10.1002/pssb.202000262

By:

Belouarda, Kaoutar;
Kbirou, Meryem;
Saadouni, Khalid;
Badawi, Michael;
Mazroui, M'hammed

Publication type:

Article

Computational insights into the structure of barium titanosilicate glasses.

Published in:

Journal of the American Ceramic Society, 2019, v. 102, n. 11, p. 6626, doi. 10.1111/jace.16536

By:

Ghardi, El Mehdi;
Atila, Achraf;
Badawi, Michael;
Hasnaoui, Abdellatif;
Ouaskit, Said

Publication type:

Article

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.

Published in:

Environmental Science & Pollution Research, 2022, v. 29, n. 42, p. 63622, doi. 10.1007/s11356-022-20343-6

By:

Aouaini, Fatma;
Dhaouadi, Fatma;
Sellaoui, Lotfi;
Badawi, Michael;
Bonilla-Petriciolet, Adrián;
Lamine, Abdelmottaleb Ben

Publication type:

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.

Published in:

Environmental Science & Pollution Research, 2022, v. 29, n. 41, p. 62507, doi. 10.1007/s11356-022-20173-6

By:

Aouaini, Fatma;
Dhaouadi, Fatma;
Sellaoui, Lotfi;
Badawi, Michael;
Piscitelli, Amodio;
Erto, Alessandro;
Lamine, Abdelmottaleb Ben

Publication type:

Article

Understanding the Cu2+ adsorption mechanism on activated carbon using advanced statistical physics modelling.

Published in:

Environmental Science & Pollution Research, 2022, v. 29, n. 36, p. 54882, doi. 10.1007/s11356-022-19795-7

By:

Sellaoui, Lotfi;
Dhaouadi, Fatma;
Taamalli, Sonia;
Louis, Florent;
Bakali, Abderrahman El;
Badawi, Michael;
Bonilla-Petriciolet, Adrián;
Silva, Luis;
da Boit Martinello, Kátia;
Dotto, Guilherme Luiz;
Lamine, Abdemottaleb Ben

Publication type:

Article

Works matching AU Badawi, Michael

Understanding the Fundamentals of Microporosity Upgrading in Zeolites: Increasing Diffusion and Catalytic Performances.

A first principle evaluation of the adsorption mechanism and stability of volatile organic compounds into NaY zeolite.

Monothiolactide, a New Monomer for the Synthesis of Recyclable, Alternating Ester‐Thioester Polymers.

Reference‐Quality Free Energy Barriers in Catalysis from Machine Learning Thermodynamic Perturbation Theory.

Investigation of tautomerism of 1,3,5-triazine derivative, stability, and acidity of its tautomers from density functional theory.

Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters.

Adsorption of Toluene and Water over Cationic-Exchanged Y Zeolites: A DFT Exploration.

Coupled cluster finite temperature simulations of periodic materials via machine learning.

Nucleic Acids under Stress: Understanding and Simulating Nucleobase Fragmentation Pathways.

Electron Transfer from Encapsulated Fe<sub>3</sub>C to the Outermost N‐Doped Carbon Layer for Superior ORR.

Bioactive Cellulose Nanopapers Impregnated with Cinnamon Essential Oil for Sustainable Antibacterial Packaging and Extended Shelf Life of Coriander Leaves.

Structure, stability, and surface diffusion of clusters: Pt<sub>4</sub>/Cu (110) AND Au<sub>4</sub>/Ag (110) surface by molecular dynamics.

Unravelling the Methylene Blue Adsorption Mechanism on Doped and Nondoped Polyaniline: A Combined Molecular Modeling and Experimental Investigation.

In silico investigations of some Cyperus rotundus compounds as potential anti-inflammatory inhibitors of 5-LO and LTA4H enzymes.

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.

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.

Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study.

The curious case of polyaniline-graphene nanocomposites: a review on their application as exceptionally conductive and gas sensitive materials.

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.

Outstanding Performance of a New Exfoliated Clay Impregnated with Rutile TiO 2 Nanoparticles Composite for Dyes Adsorption: Experimental and Theoretical Studies.

Hybrid localized graph kernel for machine learning energy‐related properties of molecules and solids.

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.

Reference‐Quality Free Energy Barriers in Catalysis from Machine Learning Thermodynamic Perturbation Theory.

Contribution of DFT to the optimization of Ni-based catalysts for dry reforming of methane: a review.

Theoretical study and analysis of o-nitrophenol adsorption using layered double hydroxides containing Ca-Al, Ni-Al and Zn-Al.

DNA Nucleobase under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets.

Cover Feature: Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations (Chem. Eur. J. 68/2019).

Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations.

Interplay between alkali-metal cations and silanol sites in nanosized CHA zeolite and implications for CO<sub>2</sub> adsorption.

Elucidation of the IR of Cu and Mn substituted intraframework SiBEA zeolites.

Elimination of Thiophenic Compounds by Cycloaddition with Ethylene for an Efficient Purification of Fuels: A DFT Study.

Experimental and ab initio Investigation on the Effect of CO and CO<sub>2</sub> during Hydrodeoxygenation of m‐Cresol over Co/SBA‐15.

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.

Correlation Between Structure and Mechanical Properties of Amorphous Cu–Ag Alloys.

Computational insights into the structure of barium titanosilicate glasses.

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.

Adaptation of advanced physical models to interpret the adsorption isotherms of lead and cadmium ions onto activated carbon in single-compound and binary systems.

Understanding the Cu<sup>2+</sup> adsorption mechanism on activated carbon using advanced statistical physics modelling.