First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber von Dzade, Nelson Y.

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Unravelling the early oxidation mechanism of zinc phosphide (ZnP) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation von Dzade, Nelson Y

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Experimental and Theoretical Investigation of the Structural and Opto‐electronic Properties of Fe‐Doped Lead‐Free Cs2AgBiCl6 Double Perovskite von Thawarkar, Sachin, Rondiya, Sachin R., Dzade, Nelson Y., Khupse, Nageshwar, Jadkar, Sandesh

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A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces von Dzade, Nelson Y, Roldan, Alberto, de Leeuw, Nora H

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The Origin of High Activity of Amorphous MoS2 in the Hydrogen Evolution Reaction von Wu, Longfei, Longo, Alessandro, Dzade, Nelson Y., Sharma, Akhil, Hendrix, Marco M. R. M., Bol, Ageeth A., Leeuw, Nora H., Hensen, Emiel J. M., Hofmann, Jan P.

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Structures and Properties of As(OH)3 Adsorption Complexes on Hydrated Mackinawite (FeS) Surfaces: A DFT-D2 Study von Dzade, Nelson Y, Roldan, Alberto, de Leeuw, Nora H

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First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications von Eya, Henry Igwebuike, Ntsoenzok, Esidor, Dzade, Nelson Y.

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Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2) von Dzade, Nelson Y, de Leeuw, Nora H

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Structural and Optical Properties of ZnO Thin Films Prepared by Molecular Precursor and Sol–Gel Methods von Amakali, Theopolina, Daniel, Likius. S., Uahengo, Veikko, Dzade, Nelson Y., de Leeuw, Nora H.

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Adsorption and Desulfurization Mechanism of Thiophene on Layered FeS(001), (011), and (111) Surfaces: A Dispersion-Corrected Density Functional Theory Study von Dzade, Nelson Y, de Leeuw, Nora H

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CO2 and H2O Coadsorption and Reaction on the Low-Index Surfaces of Tantalum Nitride: A First-Principles DFT-D3 Investigation von Dzade, Nelson Y.

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High Stability and Long Cycle Life of Rechargeable Sodium-Ion Battery Using Manganese Oxide Cathode: A Combined Density Functional Theory (DFT) and Experimental Study von Pandit, Bidhan, Rondiya, Sachin R, Dzade, Nelson Y, Shaikh, Shoyebmohamad F, Kumar, Nitish, Goda, Emad S, Al-Kahtani, Abdullah A, Mane, Rajaram S, Mathur, Sanjay, Salunkhe, Rahul R

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DFT + U Study of the Adsorption and Dissociation of Water on Clean, Defective, and Oxygen-Covered U3Si2{001}, {110}, and {111} Surfaces von Jossou, Ericmoore, Malakkal, Linu, Dzade, Nelson Y, Claisse, Antoine, Szpunar, Barbara, Szpunar, Jerzy

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Ternary Cu2SnS3: Synthesis, Structure, Photoelectrochemical Activity, and Heterojunction Band Offset and Alignment von Jathar, Sagar B, Rondiya, Sachin R, Jadhav, Yogesh A, Nilegave, Dhanaraj S, Cross, Russell W, Barma, Sunil V, Nasane, Mamta P, Gaware, Shankar A, Bade, Bharat R, Jadkar, Sandesh R, Funde, Adinath M, Dzade, Nelson Y

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DFT and experimental investigations on the photocatalytic activities of NiO nanobelts for removal of organic pollutants von Kitchamsetti, Narasimharao, Ramteke, Mrunmay S., Rondiya, Sachin R., Mulani, Sameena R., Patil, Madhuri S., Cross, Russell W., Dzade, Nelson Y., Devan, Rupesh S.

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Terbium‐Doped and Dual‐Passivated γ‐CsPb(I1−xBrx)3 Inorganic Perovskite Solar Cells with Improved Air Thermal Stability and High Efficiency von Mali, Sawanta S., Patil, Jyoti V., Rondiya, Sachin R., Dzade, Nelson Y., Steele, Julian A., Nazeeruddin, Mohammad Khaja, Patil, Pramod S., Hong, Chang Kook

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Regulated electrochemical performance of manganese oxide cathode for potassium-ion batteries: A combined experimental and first-principles density functional theory (DFT) investiga... von Pandit, Bidhan, Rondiya, Sachin R., Shaikh, Shoyebmohamad F., Ubaidullah, Mohd, Amaral, Ricardo, Dzade, Nelson Y., Goda, Emad S., ul Hassan Sarwar Rana, Abu, Singh Gill, Harjot, Ahmad, Tokeer

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The Transfer Hydrogenation of Cinnamaldehyde Using Homogeneous Cobalt(II) and Nickel(II) (E)-1-(Pyridin-2-yl)-N-(3-(triethoxysilyl)propyl)methanimine and the Complexes Anchored on... von Sejie, Fortunate P., Oyetunji, Olayinka A., Darkwa, James, Beas, Isaac N., Makhubela, Banothile C. E., Dzade, Nelson Y., de Leeuw, Nora H.

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Lead-Free Solid State Mechanochemical Synthesis of Cs2NaBi1-xFexCl6 Double Perovskite: Reduces Band Gap and Enhances Optical Properties von Udavant, Rohini, Thawarkar, Sachin, Rondiya, Sachin, Shelke, Ankita, Aher, Rahul, Ajithkumar, Thalasseril G, Cross, Russell W, Dzade, Nelson Y, Jadkar, Sandesh

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Oxidation behaviour of U3Si2: an experimental and first principles investigation von Jossou, Ericmoore, Eduok, Ubong, Dzade, Nelson Y, Szpunar, Barbara, Szpunar, Jerzy A

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