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List of works by Michael Badawi

A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite.

scientific article published in June 2016

A DFT study of RuO4 interactions with porous materials: metal-organic frameworks (MOFs) and zeolites

scientific article published on 01 June 2018

A review of atomistic simulation methods for surface physical-chemistry phenomena applied to froth flotation

scientific article

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

scientific article published on 24 October 2019

Adsorption mechanisms of fatty acids on fluorite unraveled by infrared spectroscopy and first-principles calculations

scientific article published on 23 September 2020

Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond

scientific article published on 22 February 2022

Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO2 and AlPO4 frameworks

scientific article published on 01 March 2019

Comparative study of structural and electronic properties of GaSe and InSe polytypes

scientific article published on 01 August 2018

Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory

scientific article published on 29 October 2019

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

scientific article published on 8 May 2019

Disclosing the behavior under hydrostatic pressure of rhombohedral MgIn2Se4 by means of first-principles calculations

scientific article published on 24 September 2020

Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics study.

scientific article

Effect of Sodium Oxide Modifier on Structural and Elastic Properties of Silicate Glass

scientific article published on 19 December 2016

Effect of water on the stability of Mo and CoMo hydrodeoxygenation catalysts: A combined experimental and DFT study

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

scientific article published on 11 July 2019

Grafting of iron on amorphous silica surfaces from ab initio calculations

scientific article published on 01 June 2020

Hydrodeoxygenation of Phenolic Compounds by Sulfided (Co)Mo/Al2O3Catalysts, a Combined Experimental and Theoretical Study

Impact of the Si/Al ratio on the selective capture of iodine compounds in silver-mordenite: a periodic DFT study.

scientific article published in September 2016

Improved tribological properties, thermal and colloidal stability of poly-α-olefins based lubricants with hydrophobic MoS2 submicron additives

scientific article published on 04 December 2019

Incorporation of trivalent cations in NaX zeolite nanocrystals for the adsorption of O2 in the presence of CO2

scientific article published on 23 April 2020

Interaction between fine particles of fluorapatite and phosphoric acid unraveled by surface spectroscopies

scientific article

Ionization and fragmentation of uracil upon microhydration

scientific article published on 01 February 2019

Molecular Insight into Fatty Acid Adsorption on Bare and Hydrated (111) Fluorite Surface

scientific article published on 13 December 2018

New reagent formulations for selective flotation of scheelite from a skarn ore with complex calcium minerals gangue

scientific article

Performance of CuII -, PbII -, and HgII -Exchanged Mordenite in the Adsorption of I2 , ICH3 , H2 O, CO, ClCH3 , and Cl2 : A Density Functional Study.

scientific article

Proton Mobility, Intrinsic Acid Strength, and Acid Site Location in Zeolites Revealed by Varying Temperature Infrared Spectroscopy and Density Functional Theory Studies

scientific article published on 07 December 2018

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

scientific article published on 22 July 2019

Rational approach for an optimized formulation of silver-exchanged zeolites for iodine capture from first-principles calculations

scientific article published in 2022

Surface Properties of Fluorite in Presence of Water: An Atomistic Investigation.

scientific article published on 30 April 2018

Synergistic adsorption of lanthanum ions and fatty acids for efficient rare-earth phosphate recovery: Surface analysis and ab initio molecular dynamics studies

scientific article

Synergistic adsorptions of Na2CO3 and Na2SiO3 on calcium minerals revealed by spectroscopic and ab initio molecular dynamics studies

scientific article published on 07 October 2019

The Challenge of Tungsten Skarn Processing by Froth Flotation: A Review

scientific article published on 16 April 2020

Thermodynamic and structural properties of binary calcium silicate glasses: insights from molecular dynamics

scientific article published on 12 July 2017

Unveiling the electronic properties of the Janus HfSSe monolayer and its partially oxygenated counterparts from ab initio calculations

scientific article published in 2022

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