The overarching goals of our research is to develop and use multiscale simulation tools to understand, predict, and design novel materials for applications in energy conversion and storage, surfaces and interfaces, spectroscopy, and nanoparticles. Our group has extensive expertise in different levels of theories in computational materials design that span a wide range of accuracy levels and length scales, including force-field, density-functional theory, quantum Monte Carlo and quantum chemistry methods.
Specific Research Directions:
Solar Cells
Novel two Dimensional Materials: Graphene and Beyond
Innovative Materials for Electrocatalysis
Metal Oxidation
Surfaces and Interfaces
Ferroelectric Materials
Raman Spectroscopy
Van der Waals interactions
"Adsorption of polyvinylpyrrolidone on Ag surfaces: insight into a structure-directing agent." WA Al-Saidi, Haijun Feng, Kristen A Fichthorn. Nano letters.
"Oxygen reduction electrocatalysis using N-doped graphene quantum-dots." Wissam A Saidi. The Journal of Physical Chemistry Letters.
"CO2 adsorption on TiO2(101) anatase: A dispersion-corrected density functional theory study." Dan C Sorescu, Wissam A Al-Saidi, Kenneth D Jordan. The Journal of chemical physics.
"An assessment of the vdW-TS method for extended systems." WA Al-Saidi, Vamsee K Voora, Kenneth D Jordan. Journal of chemical theory and computation.
"Temperature dependent energy levels of methylammonium lead iodide perovskite." Benjamin J Foley, Daniel L Marlowe, Keye Sun, Wissam A Saidi, Louis Scudiero, Mool C Gupta, Joshua J Choi. Applied Physics Letters.
"Developing a Fingerprinting and Machine Learning Framework Linking Structural Disorder to Oxidation Behavior in Metal Grain Boundaries for CO2 Electrocatalysis." Matthew Curnan, Wissam A Saidi, Judith Yang, Jeong Woo Han. 2019 AIChE Annual Meeting.
"Evaluating the Accuracy of Common γ-Al2O3 Structure Models by Selected Area Electron Diffraction from High-Quality Crystalline γ-Al2O3." Henry O Ayoola, Stephen D House, Cecile S Bonifacio, Kim Kisslinger, Wissam A Saidi, Judith C Yang. Acta Materialia.
"Atomic Scale Dynamic Process of Cu Oxidation Revealed By Correlated in situ Environmental TEM and DFT Simulations." Meng Li, Matthew T Curnan, Michael A Cresh-Sill, Stephen D House, Wissam A Saidi, Judith C Yang. Microscopy and Microanalysis.
"Determination of the Crystal Structure of Gamma-Alumina by Electron Diffraction and Electron Energy-Loss Spectroscopy." Henry O Ayoola, Cecile S Bonifacio, Matthew T Curnan, Stephen D House, Meng Li, Joshua Kas, John J Rehr, Eric A Stach, Wissam A Saidi, Judith C Yang. Microscopy and Microanalysis.
"In situ Atomic Scale Observation of Cu2O Reduction Under Methanol." Meng Li, Hao Chi, Matthew T Curnan, Michael A Cresh-Sill, Stephen D House, Wissam A Saidi, Götz Veser, Judith C Yang. Microscopy and Microanalysis.