Wissam Saidi

PhD Physics, Ohio State University, 2003

MS Physics, Ohio University, 1999

BS Physics, Lebanese University, 1996

Shi, Y., Chu, W., Zhang, L., Wang, B., Saidi, W.A., Zhao, J., & Prezhdo, O.V. (2025). Band Gap Narrowing in Lead-Halide Perovskites by Dynamic Defect Self-Doping for Enhanced Light Absorption and Energy Upconversion. CHEMISTRY OF MATERIALS.American Chemical Society (ACS). doi: 10.1021/acs.chemmater.4c02530.

Wisesa, P., & Saidi, W.A. (2025). Overcoming Inaccuracies in Machine Learning Interatomic Potential Implementation for Ionic Vacancy Simulations. J Phys Chem Lett, 16(1), 31-37.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.4c02934.

Wisesa, P., Li, M., Curnan, M.T., Gu, G.H., Han, J.W., Yang, J.C., & Saidi, W.A. (2025). Cu-Ni Oxidation Mechanism Unveiled: A Machine Learning-Accelerated First-Principles and in Situ TEM Study. Nano Lett.American Chemical Society (ACS). doi: 10.1021/acs.nanolett.4c04648.

Andolina, C.M., & Saidi, W.A. (2024). Predicting melting temperatures across the periodic table with machine learning atomistic potentials. DIGITAL DISCOVERY, 3(7), 1421-1429.Royal Society of Chemistry (RSC). doi: 10.1039/d4dd00069b.

Ayoola, H.O., Li, C.H., House, S.D., Mccann, M.P., Kas, J.J., Jinschek, J.R., Rehr, J.J., Saidi, W.A., & Yang, J.C. (2024). Determination of the vacancy distribution over Al cation sites in γ-Al₂O₃. MATERIALS ADVANCES, 5(3), 1078-1087.Royal Society of Chemistry (RSC). doi: 10.1039/d3ma00549f.

Lee, Y.L., Duan, Y., Sorescu, D.C., Saidi, W.A., Morgan, D., Epting, W.K., Hackett, G., & Abernathy, H.W. (2024). Thermodynamic Modeling of Point Defects in Triple Conducting Perovskite Ba_0.95La_0.05FeO_3-δ with Incorporation of the Hydride Defect Formation Reaction for Solid Oxide Cells. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 171(12), 124505.The Electrochemical Society. doi: 10.1149/1945-7111/ad9cc5.

Nandi, T., Chong, L., Park, J., Saidi, W.A., Chorpening, B., Bayham, S., & Duan, Y. (2024). A machine learning approach for determining temperature-dependent bandgap of metal oxides utilizing Allen-Heine-Cardona theory and O'Donnell model parameterization. AIP ADVANCES, 14(3), 035231.AIP Publishing. doi: 10.1063/5.0190024.

Nations, S.M., Burrows, L.C., Crawford, S.E., & Saidi, W.A. (2024). Cryptate binding energies towards high throughput chelator design: metadynamics ensembles with cluster-continuum solvation. Phys Chem Chem Phys, 26(42), 26772-26783.Royal Society of Chemistry (RSC). doi: 10.1039/d4cp03129f.

Yang, T.T., & Saidi, W.A. (2024). The Bell-Evans-Polanyi relation for hydrogen evolution reaction from first-principles. NPJ COMPUTATIONAL MATERIALS, 10(1), 98.Springer Nature. doi: 10.1038/s41524-024-01244-3.

Andolina, C.M., & Saidi, W.A. (2023). Highly transferable atomistic machine-learning potentials from curated and compact datasets across the periodic table. DIGITAL DISCOVERY, 2(4), 1070-1077.Royal Society of Chemistry (RSC). doi: 10.1039/d3dd00046j.

Gromoff, Q., Benzo, P., Saidi, W.A., Andolina, C.M., Casanove, M.J., Hungria, T., Barre, S., Benoit, M., & Lam, J. (2023). Exploring the formation of gold/silver nanoalloys with gas-phase synthesis and machine-learning assisted simulations. Nanoscale, 16(1), 384-393.Royal Society of Chemistry (RSC). doi: 10.1039/d3nr04471h.

Li, M., Curnan, M., Chi, H., House, S., Andolina, C., Han, J.W., Saidi, W., Veser, G., & Yang, J. (2023). Cu/Cu2O interface-modulated two-stage reduction of Cu2O under methanol. Research Square Platform. doi: 10.21203/rs.3.rs-2725352/v1.

Paudel, H.P., Jia, T., Saidi, W.A., Senor, D.J., Casella, A.M., & Duan, Y. (2023). Study of Tritium Diffusivity in Pure and Sn-Defective Zr: A First-Principles Density Functional Theory Approach. JOURNAL OF PHYSICAL CHEMISTRY C, 127(26), 12435-12443.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.3c01200.

Sun, X., Wu, D., Zhu, W., Zhu, Y., Saidi, W., Boscoboinik, J., Yang, J., Sharma, R., & Zhou, G. (2023). Atomically visualizing cyclic self-refreshing of gas-oxide interfaces. Research Square Platform. doi: 10.21203/rs.3.rs-2521438/v1.

Wisesa, P., Andolina, C.M., & Saidi, W.A. (2023). Development and Validation of Versatile Deep Atomistic Potentials for Metal Oxides. J Phys Chem Lett, 14(2), 468-475.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.2c03445.

Wisesa, P., Andolina, C.M., & Saidi, W.A. (2023). Machine-Learning Accelerated First-Principles Accurate Modeling of the Solid-Liquid Phase Transition in MgO under Mantle Conditions. J Phys Chem Lett, 14(39), 8741-8748.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.3c02424.

Yang, T.T., & Saidi, W.A. (2023). Simple Approach for Reconciling Cyclic Voltammetry with Hydrogen Adsorption Energy for Hydrogen Evolution Exchange Current. J Phys Chem Lett, 14(18), 4164-4171.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.3c00534.

Bayerl, D., Andolina, C.M., Dwaraknath, S., & Saidi, W.A. (2022). Convergence acceleration in machine learning potentials for atomistic simulations. DIGITAL DISCOVERY, 1(1), 61-69.Royal Society of Chemistry (RSC). doi: 10.1039/d1dd00005e.

Garza, R.B., Lee, J., Nguyen, M.H., Garmon, A., Perez, D., Li, M., Yang, J.C., Henkelman, G., & Saidi, W.A. (2022). Atomistic Mechanisms of Binary Alloy Surface Segregation from Nanoseconds to Seconds Using Accelerated Dynamics. J Chem Theory Comput, 18(7), 4447-4455.American Chemical Society (ACS). doi: 10.1021/acs.jctc.2c00303.

Li, M., Curnan, M.T., Saidi, W.A., & Yang, J.C. (2022). Uneven Oxidation and Surface Reconstructions on Stepped Cu(100) and Cu(110). Nano Lett, 22(3), 1075-1082.American Chemical Society (ACS). doi: 10.1021/acs.nanolett.1c04124.

Li, Z., Nega, P.W., Nellikkal, M.A.N., Dun, C., Zeller, M., Urban, J.J., Saidi, W.A., Schrier, J., Norquist, A.J., & Chan, E.M. (2022). Dimensional Control over Metal Halide Perovskite Crystallization Guided by Active Learning. CHEMISTRY OF MATERIALS, 34(2), 756-767.American Chemical Society (ACS). doi: 10.1021/acs.chemmater.1c03564.

Park, J., Saidi, W.A., Chorpening, B., & Duan, Y. (2022). Applicability of Allen-Heine-Cardona Theory on MO_X Metal Oxides and ABO₃ Perovskites: Toward High-Temperature Optoelectronic Applications. CHEMISTRY OF MATERIALS, 34(13), 6108-6115.American Chemical Society (ACS). doi: 10.1021/acs.chemmater.2c01281.

Saidi, W.A. (2022). Optimizing the Catalytic Activity of Pd-Based Multinary Alloys toward Oxygen Reduction Reaction. J Phys Chem Lett, 13(4), 1042-1048.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.1c04128.

Shi, Y., Rabbani, M., Vázquez-Mayagoitia, Á., Zhao, J., & Saidi, W.A. (2022). Controlling the nucleation and growth of ultrasmall metal nanoclusters with MoS2 grain boundaries. Nanoscale, 14(3), 617-625.Royal Society of Chemistry (RSC). doi: 10.1039/d1nr07836d.

Wang, B., Chu, W., Wu, Y., Casanova, D., Saidi, W.A., & Prezhdo, O.V. (2022). Electron-Volt Fluctuation of Defect Levels in Metal Halide Perovskites on a 100 ps Time Scale. J Phys Chem Lett, 13(25), 5946-5952.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.2c01452.

Yang, T.T., & Saidi, W.A. (2022). Reconciling the Volcano Trend with the Butler-Volmer Model for the Hydrogen Evolution Reaction. J Phys Chem Lett, 13(23), 5310-5315.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.2c01411.

Yang, T.T., Wang, A., House, S.D., Yang, J., Lee, J.K., & Saidi, W.A. (2022). Computationally Guided Design to Accelerate Discovery of Doped β-Mo2C Catalysts toward Hydrogen Evolution Reaction. ACS CATALYSIS, 12(19), 11791-11800.American Chemical Society (ACS). doi: 10.1021/acscatal.2c03184.

Abramovitch, D.J., Saidi, W.A., & Tan, L.Z. (2021). Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI₃ described by first-principles based tight-binding model. PHYSICAL REVIEW MATERIALS, 5(8), 085404.American Physical Society (APS). doi: 10.1103/PhysRevMaterials.5.085404.

An, Y., Perini, C.A.R., Hidalgo, J., Castro-Mendez, A.F., Vagott, J.N., Li, R., Saidi, W.A., Wang, S., Li, X., & Correa-Baena, J.P. (2021). Identifying high-performance and durable methylammonium-free lead halide perovskites via high-throughput synthesis and characterization. ENERGY & ENVIRONMENTAL SCIENCE, 14(12), 6638-6654.Royal Society of Chemistry (RSC). doi: 10.1039/d1ee02691g.

Andolina, C.M., Bon, M., Passerone, D., & Saidi, W.A. (2021). Robust, Multi-Length-Scale, Machine Learning Potential for Ag-Au Bimetallic Alloys from Clusters to Bulk Materials. JOURNAL OF PHYSICAL CHEMISTRY C, 125(31), 17438-17447.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.1c04403.

Andolina, C.M., Wright, J.G., Das, N., & Saidi, W.A. (2021). Improved Al-Mg alloy surface segregation predictions with a machine learning atomistic potential. PHYSICAL REVIEW MATERIALS, 5(8), 083804.American Physical Society (APS). doi: 10.1103/PhysRevMaterials.5.083804.

Brand, M., Ahmadzadeh, K., Li, X., Rinkevicius, Z., Saidi, W.A., & Norman, P. (2021). Size-dependent polarizabilities and van der Waals dispersion coefficients of fullerenes from large-scale complex polarization propagator calculations. J Chem Phys, 154(7), 074304.AIP Publishing. doi: 10.1063/5.0040009.

Curnan, M.T., Saidi, W.A., Yang, J.C., & Han, J.W. (2021). Universal prediction of strain footprints via simulation, statistics, and machine learning: low-Σ grain boundaries. ACTA MATERIALIA, 211, 116850.Elsevier. doi: 10.1016/j.actamat.2021.116850.

Jiang, X., Zheng, Q., Lan, Z., Saidi, W.A., Ren, X., & Zhao, J. (2021). Real-time GW-BSE investigations on spin-valley exciton dynamics in monolayer transition metal dichalcogenide. Sci Adv, 7(10), eabf3759.American Association for the Advancement of Science (AAAS). doi: 10.1126/sciadv.abf3759.

Li, M., Curnan, M.T., Gresh-Sill, M.A., House, S.D., Saidi, W.A., & Yang, J.C. (2021). Unusual layer-by-layer growth of epitaxial oxide islands during Cu oxidation. Nat Commun, 12(1), 2781.Springer Nature. doi: 10.1038/s41467-021-23043-w.

Na, G., Li, Y., Xing, B., Zhang, Y., He, X., Saidi, W.A., & Zhang, L. (2021). Stability and electronic properties of two-dimensional metal-organic perovskites in Janus phase. APL MATERIALS, 9(11), 111105.AIP Publishing. doi: 10.1063/5.0067656.

Park, J., Saidi, W.A., Chorpening, B., & Duan, Y. (2021). Quantifying Temperature Dependence of Electronic Band Gaps and Optical Properties in SnO₂ and SnO via First-Principles Simulations. JOURNAL OF PHYSICAL CHEMISTRY C, 125(40), 22231-22238.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.1c05716.

Park, J., Saidi, W.A., Wuenschell, J.K., Howard, B.H., Chorpening, B., & Duan, Y. (2021). Assessing the Effects of Temperature and Oxygen Vacancy on Band Gap Renormalization in LaCrO3-δ: First-Principles and Experimental Corroboration. ACS Appl Mater Interfaces, 13(15), 17717-17725.American Chemical Society (ACS). doi: 10.1021/acsami.1c03503.

Saidi, W.A., Shadid, W., & Veser, G. (2021). Optimization of High-Entropy Alloy Catalyst for Ammonia Decomposition and Ammonia Synthesis. J Phys Chem Lett, 12(21), 5185-5192.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.1c01242.

Song, B., Yang, Y., Yang, T.T., He, K., Hu, X., Yuan, Y., Dravid, V.P., Zachariah, M.R., Saidi, W.A., Liu, Y., & Shahbazian-Yassar, R. (2021). Revealing High-Temperature Reduction Dynamics of High-Entropy Alloy Nanoparticles via In Situ Transmission Electron Microscopy. Nano Lett, 21(4), 1742-1748.American Chemical Society (ACS). doi: 10.1021/acs.nanolett.0c04572.

Xiong, F., Yalon, E., McClellan, C.J., Zhang, J., Aslan, B., Sood, A., Sun, J., Andolina, C.M., Saidi, W.A., Goodson, K.E., Heinz, T.F., Cui, Y., & Pop, E. (2021). Tuning electrical and interfacial thermal properties of bilayer MoS2via electrochemical intercalation. Nanotechnology, 32(26), 265202.IOP Publishing. doi: 10.1088/1361-6528/abe78a.

Yang, T.T., Patil, R.B., McKone, J.R., & Saidi, W.A. (2021). Revisiting trends in the exchange current for hydrogen evolution. CATALYSIS SCIENCE & TECHNOLOGY, 11(20), 6832-6838.Royal Society of Chemistry (RSC). doi: 10.1039/d1cy01170g.

Zhang, P., Hou, Z., Jiang, L., Yang, J., Saidi, W.A., Prezhdo, O.V., & Li, W. (2021). Weak Anharmonicity Rationalizes the Temperature-Driven Acceleration of Nonradiative Dynamics in Cu2ZnSnS4 Photoabsorbers. ACS Appl Mater Interfaces, 13(51), 61365-61373.American Chemical Society (ACS). doi: 10.1021/acsami.1c21526.

Andolina, C.M., Williamson, P., & Saidi, W.A. (2020). Optimization and validation of a deep learning CuZr atomistic potential: Robust applications for crystalline and amorphous phases with near-DFT accuracy. J Chem Phys, 152(15), 154701.AIP Publishing. doi: 10.1063/5.0005347.

Ayoola, H.O., Bonifacio, C.S., Zhu, Q., Li, C.H., House, S.D., Kas, J.J., Jinschek, J., Rehr, J.J., Saidi, W.A., & Yang, J.C. (2020). Probing the Local Bonding at the Pt/γ-Al₂O₃ Interface. JOURNAL OF PHYSICAL CHEMISTRY C, 124(18), 9876-9885.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.9b12029.

Ayoola, H.O., House, S.D., Bonifacio, C.S., Kisslinger, K., Saidi, W.A., & Yang, J.C. (2020). Evaluating the accuracy of common γ-Al₂O₃ structure models by selected area electron diffraction from high-quality crystalline γ-Al₂O₃. ACTA MATERIALIA, 182, 257-266.Elsevier. doi: 10.1016/j.actamat.2019.10.027.

Ayoola, H.O., Li, C.H., House, S.D., Bonifacio, C.S., Kisslinger, K., Jinschek, J., Saidi, W.A., & Yang, J.C. (2020). Origin and Suppression of Beam Damage-Induced Oxygen-K Edge Artifact from γ-Al2O3 using Cryo-EELS. Ultramicroscopy, 219, 113127.Elsevier. doi: 10.1016/j.ultramic.2020.113127.

Chi, H., Curnan, M.T., Li, M., Andolina, C.M., Saidi, W.A., Veser, G., & Yang, J.C. (2020). In situ environmental TEM observation of two-stage shrinking of Cu2O islands on Cu(100) during methanol reduction. Phys Chem Chem Phys, 22(5), 2738-2742.Royal Society of Chemistry (RSC). doi: 10.1039/c9cp05831a.

Chu, W., Saidi, W.A., & Prezhdo, O.V. (2020). Long-Lived Hot Electron in a Metallic Particle for Plasmonics and Catalysis: Ab Initio Nonadiabatic Molecular Dynamics with Machine Learning. ACS Nano, 14(8), 10608-10615.American Chemical Society (ACS). doi: 10.1021/acsnano.0c04736.

Chu, W., Saidi, W.A., Zhao, J., & Prezhdo, O.V. (2020). Soft Lattice and Defect Covalency Rationalize Tolerance of β-CsPbI3 Perovskite Solar Cells to Native Defects. Angew Chem Int Ed Engl, 59(16), 6435-6441.Wiley. doi: 10.1002/anie.201915702.

Chu, W., Saidi, W.A., Zhao, J., & Prezhdo, O.V. (2020). Soft Lattice and Defect Covalency Rationalize Tolerance of β‐CsPbI3 Perovskite Solar Cells to Native Defects. Angewandte Chemie, 132(16), 6497-6503.Wiley. doi: 10.1002/ange.201915702.

Chu, W., Zheng, Q., Akimov, A.V., Zhao, J., Saidi, W.A., & Prezhdo, O.V. (2020). Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials. J Phys Chem Lett, 11(23), 10073-10080.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.0c03080.

Chu, W., Zheng, Q., Prezhdo, O.V., Zhao, J., & Saidi, W.A. (2020). Low-frequency lattice phonons in halide perovskites explain high defect tolerance toward electron-hole recombination. Sci Adv, 6(7), eaaw7453.American Association for the Advancement of Science (AAAS). doi: 10.1126/sciadv.aaw7453.

Han, Z.K., Sarker, D., Troppenz, M., Rigamonti, S., Draxl, C., Saidi, W.A., & Levchenko, S.V. (2020). First-principles study of Pd-alloyed Cu(111) surface in hydrogen atmosphere at realistic temperatures. JOURNAL OF APPLIED PHYSICS, 128(14), 145302.AIP Publishing. doi: 10.1063/5.0020625.

Li, M., Curnan, M., Chi, H., House, S., Saidi, W., Veser, G., & Yang, J. (2020). The Effect of Orientation on Cu2O Reduction Under Methanol Observed by in Situ ETEM. Microscopy and Microanalysis, 26(S2), 668-669.Oxford University Press (OUP). doi: 10.1017/s1431927620015469.

Li, Y., Sun, Y., Na, G., Saidi, W.A., & Zhang, L. (2020). Diverse electronic properties of 2D layered Se-containing materials composed of quasi-1D atomic chains. Phys Chem Chem Phys, 22(4), 2122-2129.Royal Society of Chemistry (RSC). doi: 10.1039/c9cp05914h.

Park, J., Wu, Y.N., Saidi, W.A., Chorpening, B., & Duan, Y. (2020). First-principles exploration of oxygen vacancy impact on electronic and optical properties of ABO3-δ (A = La, Sr; B = Cr, Mn) perovskites. Phys Chem Chem Phys, 22(46), 27163-27172.Royal Society of Chemistry (RSC). doi: 10.1039/d0cp05445c.

Saidi, W.A., Shadid, W., & Castelli, I.E. (2020). Machine-learning structural and electronic properties of metal halide perovskites using a hierarchical convolutional neural network. NPJ COMPUTATIONAL MATERIALS, 6(1), 36.Springer Nature. doi: 10.1038/s41524-020-0307-8.

Shi, Y., Prezhdo, O.V., Zhao, J., & Saidi, W.A. (2020). Iodine and Sulfur Vacancy Cooperation Promotes Ultrafast Charge Extraction at MAPbI₃/MoS₂ Interface. ACS ENERGY LETTERS, 5(5), 1346-1354.American Chemical Society (ACS). doi: 10.1021/acsenergylett.0c00485.

Song, B., Yang, T.T., Yuan, Y., Sharifi-Asl, S., Cheng, M., Saidi, W.A., Liu, Y., & Shahbazian-Yassar, R. (2020). Revealing Sintering Kinetics of MoS2-Supported Metal Nanocatalysts in Atmospheric Gas Environments via Operando Transmission Electron Microscopy. ACS Nano, 14(4), 4074-4086.American Chemical Society (ACS). doi: 10.1021/acsnano.9b08757.

Song, B., Yang, Y., Rabbani, M., Yang, T.T., He, K., Hu, X., Yuan, Y., Ghildiyal, P., Dravid, V.P., Zachariah, M.R., Saidi, W.A., Liu, Y., & Shahbazian-Yassar, R. (2020). In Situ Oxidation Studies of High-Entropy Alloy Nanoparticles. ACS Nano, 14(11), 15131-15143.American Chemical Society (ACS). doi: 10.1021/acsnano.0c05250.

Wu, Y.N., Saidi, W.A., Wuenschell, J.K., Tadano, T., Ohodnicki, P., Chorpening, B., & Duan, Y. (2020). Anharmonicity Explains Temperature Renormalization Effects of the Band Gap in SrTiO3. J Phys Chem Lett, 11(7), 2518-2523.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.0c00183.

Wu, Y.N., Wuenschell, J.K., Fryer, R., Saidi, W.A., Ohodnicki, P., Chorpening, B., & Duan, Y. (2020). Theoretical and experimental study of temperature effect on electronic and optical properties of TiO2: comparing rutile and anatase. J Phys Condens Matter, 32(40).IOP Publishing. doi: 10.1088/1361-648X/ab9d4f.

Yang, T.T., & Saidi, W.A. (2020). Graphene Activation Explains the Enhanced Hydrogen Evolution on Graphene-Coated Molybdenum Carbide Electrocatalysts. J Phys Chem Lett, 11(7), 2759-2764.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.0c00615.

Yang, T.T., Tan, T.L., & Saidi, W.A. (2020). High Activity toward the Hydrogen Evolution Reaction on the Edges of MoS₂-Supported Platinum Nanoclusters Using Cluster Expansion and Electrochemical Modeling. CHEMISTRY OF MATERIALS, 32(3), 1315-1321.American Chemical Society (ACS). doi: 10.1021/acs.chemmater.9b05244.

Zheng, Q., Saidi, W.A., Xie, Y., Lan, Z., Prezhdo, O.V., Petek, H., & Zhao, J. (2020). Correction to Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface. Nano Lett, 20(10), 7802.American Chemical Society (ACS). doi: 10.1021/acs.nanolett.0c03841.

Cooley, K.A., Alsaadi, R., Gurunathan, R.L., Domask, A.C., Kerstetter, L., Saidi, W.A., & Mohney, S.E. (2019). Room-temperature epitaxy of metal thin films on tungsten diselenide. JOURNAL OF CRYSTAL GROWTH, 505, 44-51.Elsevier. doi: 10.1016/j.jcrysgro.2018.09.040.

Curnan, M.T., Andolina, C.M., Li, M., Zhu, Q., Chi, H., Saidi, W.A., & Yang, J.C. (2019). Connecting Oxide Nucleation and Growth to Oxygen Diffusion Energetics on Stepped Cu(011) Surfaces: An Experimental and Theoretical Study. JOURNAL OF PHYSICAL CHEMISTRY C, 123(1), 452-463.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.8b08944.

Smith, N., Gleeson, B., Saidi, W.A., Kvithyld, A., & Tranell, G. (2019). Mechanism behind the Inhibiting Effect of CO₂ on the Oxidation of Al-Mg Alloys. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 58(3), 1434-1442.American Chemical Society (ACS). doi: 10.1021/acs.iecr.8b04691.

Chi, H., Andolina, C.M., Li, J., Curnan, M.T., Saidi, W.A., Zhou, G., Yang, J.C., & Veser, G. (2018). Dependence of H₂ and CO₂ selectivity on Cu oxidation state during partial oxidation of methanol on Cu/ZnO. APPLIED CATALYSIS A-GENERAL, 556, 64-72.Elsevier. doi: 10.1016/j.apcata.2018.02.028.

Feng, Y., Zhao, Y., Zhou, W.K., Li, Q., Saidi, W.A., Zhao, Q., & Li, X.Z. (2018). Proton Migration in Hybrid Lead Iodide Perovskites: From Classical Hopping to Deep Quantum Tunneling. J Phys Chem Lett, 9(22), 6536-6543.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.8b02929.

Guo, H., Zhao, C., Zheng, Q., Lan, Z., Prezhdo, O.V., Saidi, W.A., & Zhao, J. (2018). Superatom Molecular Orbital as an Interfacial Charge Separation State. J Phys Chem Lett, 9(12), 3485-3490.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.8b01302.

Saidi, W.A., & Kachmar, A. (2018). Effects of Electron-Phonon Coupling on Electronic Properties of Methylammonium Lead Iodide Perovskites. J Phys Chem Lett, 9(24), 7090-7097.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.8b03164.

Shi, Y., Song, B., Shahbazian-Yassar, R., Zhao, J., & Saidi, W.A. (2018). Experimentally Validated Structures of Supported Metal Nanoclusters on MoS2. J Phys Chem Lett, 9(11), 2972-2978.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.8b01233.

Song, B., He, K., Yuan, Y., Sharifi-Asl, S., Cheng, M., Lu, J., Saidi, W.A., & Shahbazian-Yassar, R. (2018). In situ study of nucleation and growth dynamics of Au nanoparticles on MoS2 nanoflakes. Nanoscale, 10(33), 15809-15818.Royal Society of Chemistry (RSC). doi: 10.1039/c8nr03519a.

Wang, Y., Guo, H., Zheng, Q., Saidi, W.A., & Zhao, J. (2018). Tuning Solvated Electrons by Polar-Nonpolar Oxide Heterostructure. J Phys Chem Lett, 9(11), 3049-3056.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.8b00938.

Wu, Y.N., Saidi, W.A., Ohodnicki, P., Chorpening, B., & Duan, Y. (2018). First-Principles Investigations of the Temperature Dependence of Electronic Structure and Optical Properties of Rutile TiO₂. JOURNAL OF PHYSICAL CHEMISTRY C, 122(39), 22642-22649.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.8b06941.

Zhang, L., Zheng, Q., Xie, Y., Lan, Z., Prezhdo, O.V., Saidi, W.A., & Zhao, J. (2018). Delocalized Impurity Phonon Induced Electron-Hole Recombination in Doped Semiconductors. Nano Lett, 18(3), 1592-1599.American Chemical Society (ACS). doi: 10.1021/acs.nanolett.7b03933.

Zheng, Q., Xie, Y., Lan, Z., Prezhdo, O.V., Saidi, W.A., & Zhao, J. (2018). Phonon-coupled ultrafast interlayer charge oscillation at van der Waals heterostructure interfaces. PHYSICAL REVIEW B, 97(20), 205417.American Physical Society (APS). doi: 10.1103/PhysRevB.97.205417.

Zou, L., Saidi, W.A., Lei, Y., Liu, Z., Li, J., Li, L., Zhu, Q., Zakharov, D., Stach, E.A., Yang, J.C., Wang, G., & Zhou, G. (2018). Segregation induced order-disorder transition in Cu(Au) surface alloys. ACTA MATERIALIA, 154, 220-227.Elsevier. doi: 10.1016/j.actamat.2018.05.040.

Bagusetty, A., Choudhury, P., Saidi, W.A., Derksen, B., Gatto, E., & Johnson, J.K. (2017). Facile Anhydrous Proton Transport on Hydroxyl Functionalized Graphane. Phys Rev Lett, 118(18), 186101.American Physical Society (APS). doi: 10.1103/PhysRevLett.118.186101.

Bagusetty, A., Choudhury, P., Saidi, W.A., Derksen, B., Gatto, E., & Johnson, J.K. (2017). Publisher's Note: Facile Anhydrous Proton Transport on Hydroxyl Functionalized Graphane [Phys. Rev. Lett. 118, 186101 (2017)]. Phys Rev Lett, 118(23), 239901.American Physical Society (APS). doi: 10.1103/PhysRevLett.118.239901.

Chiu, C.F., Saidi, W.A., Kagan, V.E., & Star, A. (2017). Defect-Induced Near-Infrared Photoluminescence of Single-Walled Carbon Nanotubes Treated with Polyunsaturated Fatty Acids. J Am Chem Soc, 139(13), 4859-4865.American Chemical Society (ACS). doi: 10.1021/jacs.7b00390.

Chu, W., Saidi, W.A., Zheng, Q., Xie, Y., Lan, Z., Prezhdo, O.V., Petek, H., & Zhao, J. (2017). Correction to "Ultrafast Dynamics of Photongenerated Holes at a CH3OH/TiO2 Rutile Interface". J Am Chem Soc, 139(29), 10164.American Chemical Society (ACS). doi: 10.1021/jacs.7b06924.

Das, N.K., & Saidi, W.A. (2017). Effects of Cr-doping on the adsorption and dissociation of S, SO, and SO2 on Ni(111) surfaces. J Chem Phys, 146(15), 154701.AIP Publishing. doi: 10.1063/1.4979986.

Foley, B.J., Girard, J., Sorenson, B.A., Chen, A.Z., Niezgoda, J.S., Alpert, M.R., Harper, A.F., Smilgies, D.M., Clancy, P., Saidi, W.A., & Choi, J.J. (2017). Controlling nucleation, growth, and orientation of metal halide perovskite thin films with rationally selected additives. JOURNAL OF MATERIALS CHEMISTRY A, 5(1), 113-123.Royal Society of Chemistry (RSC). doi: 10.1039/c6ta07671h.

Guo, Y., Saidi, W.A., & Wang, Q. (2017). 2D halide perovskite-based van der Waals heterostructures: contact evaluation and performance modulation. 2D MATERIALS, 4(3), 035009.IOP Publishing. doi: 10.1088/2053-1583/aa7ac3.

Guo, Y., Wang, Q., & Saidi, W.A. (2017). Structural Stabilities and Electronic Properties of High-Angle Grain Boundaries in Perovskite Cesium Lead Halides. JOURNAL OF PHYSICAL CHEMISTRY C, 121(3), 1715-1722.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.6b11434.

Shan, W., & Saidi, W.A. (2017). Segregation of Native Defects to the Grain Boundaries in Methylammonium Lead Iodide Perovskite. J Phys Chem Lett, 8(23), 5935-5942.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.7b02727.

Shi, Y., Sun, H., Nguyen, M.C., Wang, C., Ho, K., Saidi, W.A., & Zhao, J. (2017). Structures of defects on anatase TiO2(001) surfaces. Nanoscale, 9(32), 11553-11565.Royal Society of Chemistry (RSC). doi: 10.1039/c7nr02458d.

Shi, Y., Sun, H., Saidi, W.A., Nguyen, M.C., Wang, C.Z., Ho, K., Yang, J., & Zhao, J. (2017). Role of Surface Stress on the Reactivity of Anatase TiO2(001). J Phys Chem Lett, 8(8), 1764-1771.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.7b00181.

Yang, T.T., & Saidi, W.A. (2017). Tuning the hydrogen evolution activity of β-Mo2C nanoparticles via control of their growth conditions. Nanoscale, 9(9), 3252-3260.Royal Society of Chemistry (RSC). doi: 10.1039/c6nr09893b.

Zheng, Q., Saidi, W.A., Xie, Y., Lan, Z., Prezhdo, O.V., Petek, H., & Zhao, J. (2017). Phonon-Assisted Ultrafast Charge Transfer at van der Waals Heterostructure Interface. Nano Lett, 17(10), 6435-6442.American Chemical Society (ACS). doi: 10.1021/acs.nanolett.7b03429.

Zhu, Q., Saidi, W.A., & Yang, J.C. (2017). Enhanced Mass Transfer in the Step Edge Induced Oxidation on Cu(100) Surface. JOURNAL OF PHYSICAL CHEMISTRY C, 121(21), 11251-11260.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.6b13055.

Zou, L., Li, J., Zakharov, D., Saidi, W.A., Stach, E.A., & Zhou, G. (2017). Atomically Visualizing Elemental Segregation-Induced Surface Alloying and Restructuring. J Phys Chem Lett, 8(24), 6035-6040.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.7b02947.

Birke, R.L., Lombardi, J.R., Saidi, W.A., & Norman, P. (2016). Surface-Enhanced Raman Scattering Due to Charge-Transfer Resonances: A Time-Dependent Density Functional Theory Study of Ag₁₃-4-Mercaptopyridine. JOURNAL OF PHYSICAL CHEMISTRY C, 120(37), 20721-20735.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.6b01961.

Chu, W., Saidi, W.A., Zheng, Q., Xie, Y., Lan, Z., Prezhdo, O.V., Petek, H., & Zhao, J. (2016). Ultrafast Dynamics of Photongenerated Holes at a CH3OH/TiO2 Rutile Interface. J Am Chem Soc, 138(41), 13740-13749.American Chemical Society (ACS). doi: 10.1021/jacs.6b08725.

Guo, H., Saidi, W.A., & Zhao, J. (2016). Tunability of the two-dimensional electron gas at the LaAlO3/SrTiO3 interface by strain-induced ferroelectricity. Phys Chem Chem Phys, 18(41), 28474-28484.Royal Society of Chemistry (RSC). doi: 10.1039/c6cp04769f.

Guo, H., Saidi, W.A., Yang, J., & Zhao, J. (2016). Nano-scale polar-nonpolar oxide heterostructures for photocatalysis. Nanoscale, 8(11), 6057-6063.Royal Society of Chemistry (RSC). doi: 10.1039/c5nr08689b.

Saidi, W.A., & Choi, J.J. (2016). Nature of the cubic to tetragonal phase transition in methylammonium lead iodide perovskite. J Chem Phys, 145(14), 144702.AIP Publishing. doi: 10.1063/1.4964094.

Saidi, W.A., & Norman, P. (2016). Polarizabilities and van der Waals C6 coefficients of fullerenes from an atomistic electrodynamics model: Anomalous scaling with number of carbon atoms. J Chem Phys, 145(2), 024311.AIP Publishing. doi: 10.1063/1.4955193.

Saidi, W.A., Ponce, S., & Monserrat, B. (2016). Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7(24), 5247-5252. doi: 10.1021/acs.jpclett.6b02560.

Saidi, W.A., Poncé, S., & Monserrat, B. (2016). Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles. J Phys Chem Lett, 7(24), 5247-5252.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.6b02560.

Shan, W., Liu, Q., Li, J., Cai, N., Saidi, W.A., & Zhou, G. (2016). Hydrogen-induced atomic structure evolution of the oxygen-chemisorbed Cu(110) surface. J Chem Phys, 145(23), 234704.AIP Publishing. doi: 10.1063/1.4972070.

Zhu, Q., Saidi, W.A., & Yang, J.C. (2016). Step-Edge Directed Metal Oxidation. J Phys Chem Lett, 7(13), 2530-2536.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.6b00895.

Zhu, Q., Zou, L., Zhou, G., Saidi, W.A., & Yang, J.C. (2016). Early and transient stages of Cu oxidation: Atomistic insights from theoretical simulations and in situ experiments. SURFACE SCIENCE, 652, 98-113.Elsevier. doi: 10.1016/j.susc.2016.03.003.

Liu, S.H., Saidi, W.A., Zhou, Y., & Fichthorn, K.A. (2015). Synthesis of {111}-Faceted Au Nanocrystals Mediated by Polyvinylpyrrolidone: Insights from Density-Functional Theory and Molecular Dynamics. JOURNAL OF PHYSICAL CHEMISTRY C, 119(21), 11982-11990.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.5b01867.

Qi, Y., Martirez, J.M.P., Saidi, W.A., Urban, J.J., Yun, W.S., Spanier, J.E., & Rappe, A.M. (2015). Modified Schottky emission to explain thickness dependence and slow depolarization in BaTiO₃ nanowires. PHYSICAL REVIEW B, 91(24), 245431.American Physical Society (APS). doi: 10.1103/PhysRevB.91.245431.

Saidi, W.A. (2015). Trends in the Adsorption and Growth Morphology of Metals on the MoS₂(001) Surface. CRYSTAL GROWTH & DESIGN, 15(7), 3190-3200.American Chemical Society (ACS). doi: 10.1021/acs.cgd.5b00269.

Saidi, W.A. (2015). Density Functional Theory Study of Nucleation and Growth of Pt Nanoparticles on MoS₂(001) Surface. CRYSTAL GROWTH & DESIGN, 15(2), 642-652.American Chemical Society (ACS). doi: 10.1021/cg5013395.

Zhu, Q., Saidi, W.A., & Yang, J.C. (2015). Step-Induced Oxygen Upward Diffusion on Stepped Cu(100) Surface. JOURNAL OF PHYSICAL CHEMISTRY C, 119(1), 251-261.American Chemical Society (ACS). doi: 10.1021/jp507914r.

Bai, H., Jiang, W., Kotchey, G.P., Saidi, W.A., Bythell, B.J., Jarvis, J.M., Marshall, A.G., Robinson, R.A.S., & Star, A. (2014). Insight into the Mechanism of Graphene Oxide Degradation via the Photo-Fenton Reaction. J Phys Chem C Nanomater Interfaces, 118(19), 10519-10529.American Chemical Society (ACS). doi: 10.1021/jp503413s.

Huang, Y.L., Wruss, E., Egger, D.A., Kera, S., Ueno, N., Saidi, W.A., Bucko, T., Wee, A.T.S., & Zojer, E. (2014). Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy. Molecules, 19(3), 2969-2992.MDPI. doi: 10.3390/molecules19032969.

Karalti, O., Su, X., Al-Saidi, W.A., & Jordan, K.D. (2014). Correcting density functionals for dispersion interactions using pseudopotentials. CHEMICAL PHYSICS LETTERS, 591, 133-136.Elsevier. doi: 10.1016/j.cplett.2013.11.024.

Li, L., Cai, N., Saidi, W.A., & Zhou, G. (2014). Role of oxygen in Cu(110) surface restructuring in the vicinity of step edges. CHEMICAL PHYSICS LETTERS, 613, 64-69.Elsevier. doi: 10.1016/j.cplett.2014.08.050.

Li, L., Liu, Q., Li, J., Saidi, W.A., & Zhou, G. (2014). Kinetic Barriers of the Phase Transition in the Oxygen Chemisorbed Cu(110)-(2 x 1)-O as a Function of Oxygen Coverage. JOURNAL OF PHYSICAL CHEMISTRY C, 118(36), 20858-20866.American Chemical Society (ACS). doi: 10.1021/jp503757k.

Li, L., Luo, L., Ciston, J., Saidi, W.A., Stach, E.A., Yang, J.C., & Zhou, G. (2014). Surface-step-induced oscillatory oxide growth. Phys Rev Lett, 113(13), 136104.American Physical Society (APS). doi: 10.1103/PhysRevLett.113.136104.

Liu, Q., Li, L., Cai, N., Saidi, W.A., & Zhou, G. (2014). Oxygen chemisorption-induced surface phase transitions on Cu(110). SURFACE SCIENCE, 627, 75-84.Elsevier. doi: 10.1016/j.susc.2014.04.017.

Morales, E.H., Martirez, J.M.P., Saidi, W.A., Rappe, A.M., & Bonnell, D.A. (2014). Coexisting surface phases and coherent one-dimensional interfaces on BaTiO3(001). ACS Nano, 8(5), 4465-4473.American Chemical Society (ACS). doi: 10.1021/nn501759g.

Pailloux, F., Couillard, M., Fusil, S., Bruno, F., Saidi, W., Garcia, V., Carrétéro, C., Jacquet, E., Bibes, M., Barthélémy, A., Botton, G.A., & Pacaud, J. (2014). Atomic structure and microstructures of supertetragonal multiferroic BiFeO3 thin films. Physical Review B, 89(10), 104106.American Physical Society (APS). doi: 10.1103/physrevb.89.104106.

Parrish, K.D., Jain, A., Larkin, J.M., Saidi, W.A., & McGaughey, A.J.H. (2014). Origins of thermal conductivity changes in strained crystals. PHYSICAL REVIEW B, 90(23), 235201.American Physical Society (APS). doi: 10.1103/PhysRevB.90.235201.

Saidi, W.A. (2014). Influence of strain and metal thickness on metal-MoS₂ contacts. J Chem Phys, 141(9), 094707.AIP Publishing. doi: 10.1063/1.4893875.

Saidi, W.A. (2014). Effects of topological defects and diatom vacancies on characteristic vibration modes and Raman intensities of zigzag single-walled carbon nanotubes. J Phys Chem A, 118(35), 7235-7241.American Chemical Society (ACS). doi: 10.1021/jp409209s.

Saidi, W.A. (2014). Van der Waals Epitaxial Growth of Transition Metal Dichalcogenides on Pristine and N-Doped Graphene. CRYSTAL GROWTH & DESIGN, 14(10), 4920-4928.American Chemical Society (ACS). doi: 10.1021/cg5001123.

Saidi, W.A., & Norman, P. (2014). Spectroscopic signatures of topological and diatom-vacancy defects in single-walled carbon nanotubes. Phys Chem Chem Phys, 16(4), 1479-1486.Royal Society of Chemistry (RSC). doi: 10.1039/c3cp53762e.

Saidi, W.A., & Norman, P. (2014). Probing single-walled carbon nanotube defect chemistry using resonance Raman spectroscopy. CARBON, 67, 17-26.Elsevier. doi: 10.1016/j.carbon.2013.09.045.

Saidi, W.A., Martirez, J.M.P., & Rappe, A.M. (2014). Strong reciprocal interaction between polarization and surface stoichiometry in oxide ferroelectrics. Nano Lett, 14(11), 6711-6717.American Chemical Society (ACS). doi: 10.1021/nl5035013.

Zhou, Y., Saidi, W.A., & Fichthorn, K.A. (2014). A Force Field for Describing the Polyvinylpyrrolidone-Mediated Solution-Phase Synthesis of Shape-Selective Ag Nanoparticles. JOURNAL OF PHYSICAL CHEMISTRY C, 118(6), 3366-3374.American Chemical Society (ACS). doi: 10.1021/jp412098n.

Zhu, Q., Fleck, C., Saidi, W.A., McGaughey, A., & Yang, J.C. (2014). TFOx: A versatile kinetic Monte Carlo program for simulations of island growth in three dimensions. COMPUTATIONAL MATERIALS SCIENCE, 91, 292-302.Elsevier. doi: 10.1016/j.commatsci.2014.04.053.

Chen, D.L., Mandeltort, L., Saidi, W.A., Yates, J.T., Cole, M.W., & Johnson, J.K. (2013). Is there a difference in van der Waals interactions between rare gas atoms adsorbed on metallic and semiconducting single-walled carbon nanotubes?. Phys Rev Lett, 110(13), 135503.American Physical Society (APS). doi: 10.1103/PhysRevLett.110.135503.

Chiu, C.F., Barth, B.A., Kotchey, G.P., Zhao, Y., Gogick, K.A., Saidi, W.A., Petoud, S., & Star, A. (2013). Enzyme-catalyzed oxidation facilitates the return of fluorescence for single-walled carbon nanotubes. J Am Chem Soc, 135(36), 13356-13364.American Chemical Society (ACS). doi: 10.1021/ja400699y.

Egger, D.A., Ruiz, V.G., Saidi, W.A., Bučko, T., Tkatchenko, A., & Zojer, E. (2013). Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures. J Phys Chem C Nanomater Interfaces, 117(6), 3055-3061.American Chemical Society (ACS). doi: 10.1021/jp309943k.

Kauczor, J., Norman, P., & Saidi, W.A. (2013). Non-additivity of polarizabilities and van der Waals C6 coefficients of fullerenes. J Chem Phys, 138(11), 114107.AIP Publishing. doi: 10.1063/1.4795158.

Li, P., Yu, L., Matthews, M.A., Saidi, W.A., & Johnson, J.K. (2013). Deliquescence of NaBH₄ from Density Functional Theory and Experiments. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 52(38), 13849-13861.American Chemical Society (ACS). doi: 10.1021/ie401742u.

Mandeltort, L., Chen, D.L., Saidi, W.A., Johnson, J.K., Cole, M.W., & Yates, J.T. (2013). Experimental and theoretical comparison of gas desorption energies on metallic and semiconducting single-walled carbon nanotubes. J Am Chem Soc, 135(20), 7768-7776.American Chemical Society (ACS). doi: 10.1021/ja402928s.

Myshakin, E.M., Saidi, W.A., Romanov, V.N., Cygan, R.T., & Jordan, K.D. (2013). Molecular Dynamics Simulations of Carbon Dioxide Intercalation in Hydrated Na-Montmorillonite. JOURNAL OF PHYSICAL CHEMISTRY C, 117(21), 11028-11039.American Chemical Society (ACS). doi: 10.1021/jp312589s.

Saidi, W.A. (2013). Oxygen Reduction Electrocatalysis Using N-Doped Graphene Quantum-Dots. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4(23), 4160-4165.American Chemical Society (ACS). doi: 10.1021/jz402090d.

Saidi, W.A. (2013). Functionalization of Single-Wall Zigzag Carbon Nanotubes by Carboxyl Groups: Clustering Effect. JOURNAL OF PHYSICAL CHEMISTRY C, 117(19), 9864-9871.American Chemical Society (ACS). doi: 10.1021/jp400903b.

Saidi, W.A., Feng, H., & Fichthorn, K.A. (2013). Binding of Polyvinylpyrrolidone to Ag Surfaces: Insight into a Structure-Directing Agent from Dispersion-Corrected Density Functional Theory. JOURNAL OF PHYSICAL CHEMISTRY C, 117(2), 1163-1171.American Chemical Society (ACS). doi: 10.1021/jp309867n.

Tang, Y., Burkert, S.C., Zhao, Y., Saidi, W.A., & Star, A. (2013). The Effect of Metal Catalyst on the Electrocatalytic Activity of Nitrogen-Doped Carbon Nanotubes. JOURNAL OF PHYSICAL CHEMISTRY C, 117(48), 25213-25221.American Chemical Society (ACS). doi: 10.1021/jp403033x.

Zhou, G., Luo, L., Li, L., Ciston, J., Stach, E.A., Saidi, W.A., & Yang, J.C. (2013). In situ atomic-scale visualization of oxide islanding during oxidation of Cu surfaces. Chem Commun (Camb), 49(92), 10862-10864.Royal Society of Chemistry (RSC). doi: 10.1039/c3cc46684a.

Zhou, Y., Saidi, W.A., & Fichthorn, K.A. (2013). Comparison of the Binding of Polyvinylpyrrolidone and Polyethylene Oxide to Ag Surfaces: Elements of a Successful Structure-Directing Agent. JOURNAL OF PHYSICAL CHEMISTRY C, 117(21), 11444-11448.American Chemical Society (ACS). doi: 10.1021/jp403318h.

Al-Saidi, W.A. (2012). Ground state structure of BNB using fixed-node diffusion Monte Carlo. Chemical Physics Letters, 543, 41-44.Elsevier. doi: 10.1016/j.cplett.2012.06.043.

Al-Saidi, W.A., Asher, S.A., & Norman, P. (2012). Resonance Raman spectra of TNT and RDX using vibronic theory, excited-state gradient, and complex polarizability approximations. J Phys Chem A, 116(30), 7862-7872.American Chemical Society (ACS). doi: 10.1021/jp303920c.

Al-Saidi, W.A., Feng, H., & Fichthorn, K.A. (2012). Adsorption of polyvinylpyrrolidone on Ag surfaces: insight into a structure-directing agent. Nano Lett, 12(2), 997-1001.American Chemical Society (ACS). doi: 10.1021/nl2041113.

Al-Saidi, W.A., Voora, V.K., & Jordan, K.D. (2012). An Assessment of the vdW-TS Method for Extended Systems. J Chem Theory Comput, 8(4), 1503-1513.American Chemical Society (ACS). doi: 10.1021/ct200618b.

Chen, D.L., Al-Saidi, W.A., & Johnson, J.K. (2012). The role of van der Waals interactions in the adsorption of noble gases on metal surfaces. J Phys Condens Matter, 24(42), 424211.IOP Publishing. doi: 10.1088/0953-8984/24/42/424211.

Martirez, J.M.P., Morales, E.H., Saidi, W.A., Bonnell, D.A., & Rappe, A.M. (2012). Atomic and Electronic Structure of the BaTiO(3)(001) (sqrt[5] × sqrt[5])R26.6° Surface Reconstruction. Phys Rev Lett, 109(25), 256802.American Physical Society (APS). doi: 10.1103/PhysRevLett.109.256802.

Saidi, W.A., Lee, M., Li, L., Zhou, G., & McGaughey, A.J.H. (2012). Ab initio atomistic thermodynamics study of the early stages of Cu(100) oxidation. PHYSICAL REVIEW B, 86(24), 245429.American Physical Society (APS). doi: 10.1103/PhysRevB.86.245429.

Sorescu, D.C., Lee, J., Al-Saidi, W.A., & Jordan, K.D. (2012). Coadsorption properties of CO2 and H2O on TiO2 rutile (110): a dispersion-corrected DFT study. J Chem Phys, 137(7), 074704.AIP Publishing. doi: 10.1063/1.4739088.

Zhang, G., Al-Saidi, W.A., Myshakin, E.M., & Jordan, K.D. (2012). Dispersion-Corrected Density Functional Theory and Classical Force Field Calculations of Water Loading on a Pyrophyllite(001) Surface. JOURNAL OF PHYSICAL CHEMISTRY C, 116(32), 17134-17141.American Chemical Society (ACS). doi: 10.1021/jp305801d.

Beaird, A.M., Li, P., Marsh, H.S., Al-Saidi, W.A., Johnson, J.K., Matthews, M.A., & Williams, C.T. (2011). Thermal Dehydration and Vibrational Spectra of Hydrated Sodium Metaborates. Industrial & Engineering Chemistry Research, 50(13), 7746-7752.American Chemical Society (ACS). doi: 10.1021/ie102345j.

Chen, D.L., Al-Saidi, W.A., & Johnson, J.K. (2011). Noble gases on metal surfaces: Insights on adsorption site preference. PHYSICAL REVIEW B, 84(24), 241405.American Physical Society (APS). doi: 10.1103/PhysRevB.84.241405.

Jenness, G.R., Karalti, O., Al-Saidi, W.A., & Jordan, K.D. (2011). Evaluation of theoretical approaches for describing the interaction of water with linear acenes. J Phys Chem A, 115(23), 5955-5964.American Chemical Society (ACS). doi: 10.1021/jp110374b.

Sorescu, D.C., Al-Saidi, W.A., & Jordan, K.D. (2011). CO2 adsorption on TiO2(101) anatase: a dispersion-corrected density functional theory study. J Chem Phys, 135(12), 124701.AIP Publishing. doi: 10.1063/1.3638181.

Sorescu, D.C., Lee, J., Al-Saidi, W.A., & Jordan, K.D. (2011). CO2 adsorption on TiO2(110) rutile: insight from dispersion-corrected density functional theory calculations and scanning tunneling microscopy experiments. J Chem Phys, 134(10), 104707.AIP Publishing. doi: 10.1063/1.3561300.

Voora, V.K., Al-Saidi, W.A., & Jordan, K.D. (2011). Density functional theory study of pyrophyllite and M-montmorillonites (M = Li, Na, K, Mg, and Ca): role of dispersion interactions. J Phys Chem A, 115(34), 9695-9703.American Chemical Society (ACS). doi: 10.1021/jp201277f.

Al-Saidi, W.A., & Rappe, A.M. (2010). Density functional study of PbTiO3 nanocapacitors with Pt and Au electrodes. Physical Review B, 82(15), 155304.American Physical Society (APS). doi: 10.1103/physrevb.82.155304.

Wang, F.F., Jenness, G., Al-Saidi, W.A., & Jordan, K.D. (2010). Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters. J Chem Phys, 132(13), 134303.AIP Publishing. doi: 10.1063/1.3373815.

Al-Saidi, W.A. (2008). Variational and diffusion Monte Carlo study of post-d group 13-17 elements. J Chem Phys, 129(6), 064316.AIP Publishing. doi: 10.1063/1.2969098.

Al-Saidi, W.A., & Umrigar, C.J. (2008). Fixed-node diffusion Monte Carlo study of the structures of m-benzyne. J Chem Phys, 128(15), 154324.AIP Publishing. doi: 10.1063/1.2902979.

Al-Saidi, W.A., Walter, E.J., & Rappe, A.M. (2008). Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations. Physical Review B, 77(7), 075112.American Physical Society (APS). doi: 10.1103/physrevb.77.075112.

Purwanto, W., Al-Saidi, W.A., Krakauer, H., & Zhang, S. (2008). Eliminating spin contamination in auxiliary-field quantum Monte Carlo: realistic potential energy curve of F(2). J Chem Phys, 128(11), 114309.AIP Publishing. doi: 10.1063/1.2838983.

Al-Saidi, W.A., Krakauer, H., & Zhang, S. (2007). A study of H+H2 and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with plane wave and Gaussian basis sets. J Chem Phys, 126(19), 194105.AIP Publishing. doi: 10.1063/1.2735296.

Al-Saidi, W.A., Zhang, S., & Krakauer, H. (2007). Bond breaking with auxiliary-field quantum Monte Carlo. J Chem Phys, 127(14), 144101.AIP Publishing. doi: 10.1063/1.2770707.

Al-Saidi, W.A., Krakauer, H., & Zhang, S. (2006). Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules. Physical Review B, 73(7), 075103.American Physical Society (APS). doi: 10.1103/physrevb.73.075103.

Al-Saidi, W.A., Krakauer, H., & Zhang, S. (2006). Auxiliary-field quantum Monte Carlo study of first- and second-row post-d elements. J Chem Phys, 125(15), 154110.AIP Publishing. doi: 10.1063/1.2357917.

Al-Saidi, W.A., Zhang, S., & Krakauer, H. (2006). Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis. J Chem Phys, 124(22), 224101.AIP Publishing. doi: 10.1063/1.2200885.

Al-Saidi, W.A., & Stroud, D. (2004). Quantum Monte Carlo study of a disordered 2D Josephson junction array. Physica C: Superconductivity and its Applications, 402(1-2), 216-222.Elsevier. doi: 10.1016/j.physc.2003.10.005.

Al-Saidi, W.A., & Stroud, D. (2003). Langevin vortex dynamics for a layered superconductor in the lowest-Landau-level approximation. Physical Review B, 68(14), 144511.American Physical Society (APS). doi: 10.1103/physrevb.68.144511.

Al-Saidi, W.A., & Stroud, D. (2003). Phase phonon spectrum and melting in a quantum rotor model with diagonal disorder. Physical Review B, 67(2), 024511.American Physical Society (APS). doi: 10.1103/physrevb.67.024511.

Al-Saidi, W.A., & Stroud, D. (2002). Eigenstates of a small Josephson junction coupled to a resonant cavity. Physical Review B - Condensed Matter and Materials Physics, 65(1), 145121-145127.

Al-Saidi, W.A., & Stroud, D. (2002). Several small Josephson junctions in a resonant cavity: Deviation from the Dicke model. Physical Review B - Condensed Matter and Materials Physics, 65(22), 2245121-22451210.

Al-Saidi, W.A., & Stroud, D. (2002). Several small Josephson junctions in a resonant cavity: Deviation from the Dicke model. Physical Review B, 65(22), 224512.American Physical Society (APS). doi: 10.1103/physrevb.65.224512.

Al-Saidi, W.A., & Stroud, D. (2002). Eigenstates of a small Josephson junction coupled to a resonant cavity. Physical Review B, 65(1), 014512.American Physical Society (APS). doi: 10.1103/physrevb.65.014512.

Wang, B., Chu, W., Wu, Y., Saidi, W.A., & Prezhdo, O.V. Sub-bandgap charge harvesting and energy up-conversion in metal halide perovskites: ab initio quantum dynamics. npj Computational Materials, 11(1), 11.Springer Nature. doi: 10.1038/s41524-024-01467-4.

Mantz, Y., Lei, Y., & Saidi, W. (2024). Toward a better understanding of Ni coarsening in solid oxide cells: NiH on Ni (111) examined at the level of density-functional theory (and KMC). In Conference Name: 2024 Central Regional Meeting of the American Chemical Society (ACS) Location: Pittsburgh, PA, United States Start Date: 11/6/2024 12:00:00 AM End Date: 11/9/2024 12:00:00 AM.Office of Scientific and Technical Information (OSTI). doi: 10.2172/2499519.

Smith, N., Gleeson, B., Saidi, W., Kvithyld, A., & Tranell, G. (2019). Effects of CO2 Cover Gas and Yttrium Additions on the Oxidation of AlMg Alloys. In The Minerals, Metals & Materials Series, (pp. 1025-1032).Springer Nature. doi: 10.1007/978-3-030-05864-7_125.

Zhang, L., Han, J., Wang, H., Saidi, W.A., Car, R., & Weinan, E. (2018). End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems. In Advances in Neural Information Processing Systems, 2018-December, (pp. 4436-4446).

Foley, B.J., Marlowe, D.L., Sun, K., Saidi, W.A., Scudiero, L., Gupta, M.C., & Choi, J.J. (2015). Temperature dependent energy levels of methylammonium lead iodide perovskite. In APPLIED PHYSICS LETTERS, 106(24), (p. 243904).AIP Publishing. doi: 10.1063/1.4922804.

Liu, S.H., Saidi, W.A., Zhou, Y., & Fichthom, K.A. (2015). Polyvinylpyrrolidone facilitates formation of {lll}-faceted Au nanocrystals: Insights from density-functional theory and molecular dynamics. In NSTI: Advanced Materials - TechConnect Briefs 2015, 1, (pp. 91-94).

Zhang, S., Krakauer, H., Al-Saidi, W.A., & Suewattana, M. (2005). Quantum simulations of realistic systems by auxiliary fields. In Computer Physics Communications, 169(1-3), (pp. 394-399).Elsevier. doi: 10.1016/j.cpc.2005.03.087.