(2003) Research Award, the Professional Development Fund, The Ohio State University.
(2002) E. F. Hayes Graduate Research Forum Science Award, The Ohio State University.
(1999 - 2000) Departmental Fellowship, The Ohio State University.
PhD Physics, Ohio State University, 2003
MS Physics, Ohio University, 1999
BS Physics, Lebanese University, 1996
Mai, D., Kanitkar, S., Myshakin, E., Bai, X., Saidi, W., Dutta, B., & Haynes, D. (2025). The Effect of Metal Promoters in an Mo-Supported HZSM-5 Catalyst for Microwave-Assisted Methane Dehydroaromatization to Aromatics. Office of Scientific and Technical Information (OSTI). doi: 10.2172/2569608.
Mantz, Y.A., Lei, Y., Saidi, W.A., Abernathy, H.W., & Wen, Y. (2025). Toward a Better Understanding of Ni Coarsening in Solid Oxide Cells: NiH on Ni (111) Examined Using a Combined Theoretical Approach. JOURNAL OF PHYSICAL CHEMISTRY C, 129(17), 8004-8010.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.4c08621.
Myshakin, E., Mai, D., Kanitkar, S., Bai, X., Saidi, W., & Haynes, D. (2025). Density Functional Theory and Experimental Studies of Mo/ZSM-5 Utilizing Metal Promoters for Enhancing Methane Dehydroaromatization. Office of Scientific and Technical Information (OSTI). doi: 10.2172/2569613.
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. Chem Mater, 37(2), 655-664.American Chemical Society (ACS). doi: 10.1021/acs.chemmater.4c02530.
Sun, X., Wu, D., Wang, J., Patel, S.B., Zhu, W., Yang, J., Yang, T.T., Ye, S., Chen, X., Zhu, Y., Qiao, L., Li, M., House, S.D., Su, J., Saidi, W.A., Boscoboinik, J.A., Yang, J.C., Sharma, R., & Zhou, G. (2025). Oscillatory redox behavior in oxides: Cyclic surface reconstruction and reactivity modulation via the Mars-van Krevelen mechanism. Proc Natl Acad Sci U S A, 122(24), e2422711122.Proceedings of the National Academy of Sciences. doi: 10.1073/pnas.2422711122.
Wang, B., Chu, W., Wu, Y., Saidi, W.A., & Prezhdo, O.V. (2025). 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.
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, 25(4), 1329-1335.American Chemical Society (ACS). doi: 10.1021/acs.nanolett.4c04648.
Wisesa, P., Tadano, T., & Saidi, W.A. (2025). Deep-learning neural network potentials for titanate perovskites. COMPUTATIONAL MATERIALS SCIENCE, 250, 113719.Elsevier. doi: 10.1016/j.commatsci.2025.113719.
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 Ba0.95La0.05FeO3-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 MOX 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.
Chong, L., Nguyen, M., Lee, Y.L., Nandi, T., Wuenschell, J., Saidi, W., Sorescu, D., & Duan, Y. (2025). High-Temperature Gas Sensor Materials with Properties Predicted via First-Principles Calculations with Machine Learning Modeling and Experimental Corroboration. In Conference Name: APS Global Physics Summit Location: Anaheim, California, United States Start Date: 3/16/2025 12:00:00 AM End Date: 3/21/2025 12:00:00 AM.Office of Scientific and Technical Information (OSTI). doi: 10.2172/2531064.
Lee, Y.L., Duan, Y., Sorescu, D., Saidi, W., Morgan, D., Epting, W., Hackett, G., & Abernathy, H. (2025). Defect Thermodynamics and Transport Properties of Proton Conducting Perovskite Electrode and Electrolyte Materials Evaluated Based on Density Functional Theory Modeling. In Conference Name: 49th International Conference on Advanced Ceramics and Composites (ICACC 2025) Location: Daytona , Florida, United States Start Date: 1/26/2025 12:00:00 AM End Date: 1/31/2025 12:00:00 AM.Office of Scientific and Technical Information (OSTI). doi: 10.2172/2511299.
Mantz, Y., Lei, Y., & Saidi, W. (2025). Examining Ni Coarsening in Solid Oxide Electrolysis Cells by Characterizing NiH on Ni (111) Using a Combined Theoretical Approach. In Conference Name: ACS Spring 2025 National Meeting Location: San Diego, California, United States Start Date: 3/22/2025 12:00:00 AM End Date: 3/28/2025 12:00:00 AM.Office of Scientific and Technical Information (OSTI). doi: 10.2172/2552992.
Wenzlick, M., Trehern, W., Chong, L., Gao, M., Oleksak, R., & Saidi, W. (2025). Developing an oxidation materials ontology for data-driven materials design. In Conference Name: TMS 2025 Annual Meeting & Exhibition Location: Las Vegas, Nevada, United States Start Date: 3/23/2025 12:00:00 AM End Date: 3/27/2025 12:00:00 AM.Office of Scientific and Technical Information (OSTI). doi: 10.2172/2553005.
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.
Saidi, W. (2024). Unifying Quantum Materials Modeling and Experiments: The Role of Machine Learning Interatomic Potentials. In Conference Name: CECAM Machine Learning Interatomic Potentials and Accessible Databases Location: Virtual Start Date: 9/9/2024 12:00:00 AM End Date: 9/11/2024 12:00:00 AM.Office of Scientific and Technical Information (OSTI). doi: 10.2172/2520154.
Saidi, W. (2024). Revolutionizing Materials Design: The Intersection of Quantum Mechanics and Data Modeling. In Conference Name: Materials Science & Technology (MS&T) MS&T 24 Location: Pittsburgh, Pennsylvania, United States Start Date: 10/6/2024 12:00:00 AM End Date: 10/9/2024 12:00:00 AM.Office of Scientific and Technical Information (OSTI). doi: 10.2172/2529370.
Saidi, W. (2024). Next-Generation Materials Design: Quantum Mechanics and Data-Driven Modeling. In Conference Name: American Chemical Society (ACS) Fall 2024 Meeting Location: Denver, CO, United States Start Date: 8/18/2024 12:00:00 AM End Date: 8/22/2024 12:00:00 AM.Office of Scientific and Technical Information (OSTI). doi: 10.2172/2533521.
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.