Bacirhonde, P. M., Mohamed, A. Y., Han, B., Cho, D. Y., Devendra, S., Choi, J. W., Dzade, N. Z., … & Kim, C. S. (2023). Ruthenium Engineered A2B2O6‐Hybrid Columbite Ferrite for Bifunctional pH‐Universal Water Splitting. Advanced Energy Materials, 2300174.

Doumon, N. Y., Yang, L., & Rosei, F. (2022). Ternary organic solar cells: A review of the role of the third element. Nano Energy, 94, 106915. 

Eya, H. I., & Dzade, N. Y. (2023). Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS3 Chalcogenide Perovskite for Photovoltaics (Version 1). ACS Publications. https://doi.org/10.1021/acsaem.3c00103

Guo, X., Banerjee, D., Asuo, I. M., Fortier, F. X., Slimani, M. A., & Cloutier, S. G. (2023). Plasmon-enhanced photodetectors fabricated using digital inkjet-printing on chemically nanopatterned silicon wafers. AIP Advances, 13(5). 

Igwebuike, Henry & Dzade, N. Z. (2023). Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS 3 Chalcogenide Perovskite for Photovoltaics. ACS Applied Energy Materials. 6. 10.1021/acsaem.3c00103. 

Kim, S. Y., Kumachang, C. C., & Doumon, N. Y. (2023). Characterization Tools to Probe Degradation Mechanisms in Organic and Perovskite Solar Cells. Solar RRL. 

Kitchamsetti, N., Samtham, M., Singh, D., Choudhary, E., Rondiya, S. R., Ma, Y. R., Dzade, N. Z., … & Devan, R. S. (2023). Hierarchical 2D MnO2@ 1D mesoporous NiTiO3 core-shell hybrid structures for high-performance supercapattery electrodes: Theoretical and experimental investigations. Journal of Electroanalytical Chemistry, 936, 117359. 

Montgomery, A. M., Doumon, N. Y., Torrence, C., Schelhas, L. T., & Stein, J. S. (2023). Metal Halide Perovskite Solar Modules: The Challenge of Upscaling and Commercializing This Technology. In Metal-Halide Perovskite Semiconductors: From Physical Properties to Opto-electronic Devices and X-ray Sensors (pp. 297-321). Cham: Springer International Publishing. 

Pandit, B., Rondiya, S. R., Shaikh, S. F., Ubaidullah, M., Amaral, R., Dzade, N. Y., … & Ahmad, T. (2023). Regulated electrochemical performance of manganese oxide cathode for potassium-ion batteries: A combined experimental and first-principles density functional theory (DFT) investigation. Journal of Colloid and Interface Science, 633, 886-896. 

Schall, J. W., Glaws, A., Doumon, N. Y., Silverman, T. J., Owen-Bellini, M., Terwillinger, K., … & Kern, D. B. (2023). Accelerated Stress Testing of Perovskite Photovoltaic Modules: Differentiating Degradation Modes with Electroluminescence Imaging. Solar RRL. 

Sejie, F. P., Oyetunji, O. A., Darkwa, J., Beas, I. N., Makhubela, B. C., Dzade, N. Y., & de Leeuw, N. H. (2023). 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 Fe3O4 Support as Pre-Catalysts: An Experimental and In Silico Approach. Molecules, 28(2), 659. 

Udavant, R., Thawarkar, S., Rondiya, S., Shelke, A., Aher, R., Ajithkumar, T. G., Dzade, N. Z., … & Jadkar, S. (2023). Lead-Free Solid State Mechanochemical Synthesis of Cs2NaBi1–x Fe x Cl6 Double Perovskite: Reduces Band Gap and Enhances Optical Properties. Inorganic Chemistry, 62(12), 4861-4871. 

Yashwanth, H. J., Rondiya, S. R., Eya, H. I., Dzade, N. Z., Phase, D. M., Dhole, S. D., & Hareesh, K. (2023). Synergy between nitrogen, phosphorus co-doped carbon quantum dots and ZnO nanorods for enhanced hydrogen production. Journal of Alloys and Compounds, 937, 168397. 

Bacirhonde, P. M., Dzade, N. Y., Chalony, C., Park, J., Jeong, E. S., Afranie, E. O., … & Park, C. H. (2022). Reduction of transition-metal columbite-tantalite as a highly efficient electrocatalyst for water splitting. ACS Applied Materials & Interfaces, 14(13), 15090-15102. 

Bacirhonde, P. M., Dzade, N. Y., Eya, H. I., Kim, C. S., & Park, C. H. (2022). A Potential Peanut Shell Feedstock Pyrolyzed Biochar and Iron-Modified Peanut Shell Biochars for Heavy Metal Fixation in Acid Mine Drainage. ACS Earth and Space Chemistry, 6(11), 2651-2665. 

Banerjee, D., Asuo, I., Fortier, F. X., Pignolet, A., & Cloutier, S. G. (2022). Broadband nano plasmonic photodetector fabricated in ambient condition. Nano Express, 3(4), 045002. 

Campisi, D., Lamberts, T., Dzade, N. Y., Martinazzo, R., Ten Kate, I. L., & Tielens, A. G. (2022). Adsorption of polycyclic aromatic hydrocarbons and C60 onto forsterite: C–H bond activation by the schottky vacancy. ACS Earth and Space Chemistry, 6(8), 2009-2023. 

Doan, T. L. L., Nguyen, D. C., Amaral, R., Dzade, N. Y., Kim, C. S., & Park, C. H. (2022). Rationally designed NiS2-MnS/MoS2 hybridized 3D hollow N-Gr microsphere framework-modified celgard separator for highly efficient Li-S batteries. Applied Catalysis B: Environmental, 319, 121934. 

Doan, T. L. L., Nguyen, D. C., Bacirhonde, P. M., Yasin, A. S., Rezk, A. I., Dzade, N. Y., … & Park, C. H. (2023). Atomic Dispersion of Rh on Interconnected Mo2C Nanosheet Network Intimately Embedded in 3D NixMoOy Nanorod Arrays for pH‐Universal Hydrogen Evolution. Energy & Environmental Materials. 

Doumon, N. Y., Yang, L., & Rosei, F. (2022). Ternary organic solar cells: A review of the role of the third element. Nano Energy, 94, 106915. 

Farkas, B., Zivkovic, A., Uahengo, V., Dzade, N. Y., & de Leeuw, N. H. (2022). First-principles DFT insights into the stabilization of zinc diphosphide (ZnP2) nanocrystals via surface functionalization by 4-aminothiophenol for photovoltaic applications. ACS Applied Energy Materials, 5(2), 2318-2328. 

Kumar, S. A., Jarvin, M., Inbanathan, S. S. R., Umar, A., Lalla, N. P., Dzade, N. Y., … & Baskoutas, S. (2022). Facile green synthesis of magnesium oxide nanoparticles using tea (Camellia sinensis) extract for efficient photocatalytic degradation of methylene blue dye. Environmental Technology & Innovation, 28, 102746. 

Mali, S. S., Patil, J. V., Rondiya, S. R., Dzade, N. Y., Steele, J. A., Nazeeruddin, M. K., … & Hong, C. K. (2022). Terbium‐Doped and Dual‐Passivated γ‐CsPb (I1− xBrx) 3 Inorganic Perovskite Solar Cells with Improved Air Thermal Stability and High Efficiency. Advanced Materials, 34(29), 2203204. 

Parmar, D., Botchway, C. H., Dzade, N. Y., Kumari, K., Maken, S., Rani, M., & Kumar, N. (2022). Volumetric, acoustic and IR spectroscopic properties of binary mixtures (1, 2-diaminopropane+ methyl-, ethyl-, n-propyl-and n-butyl acetates: A combined experimental and first-principles investigation. Journal of Molecular Liquids, 347, 118279. 

Rondiya, S. R., Roy, A., Rahane, G. K., Jadhavar, A., Dzade, N. Y., Kamble, M. M., Puneeth Kumar, P., … & Jadkar, S. R. (2022). 4 Physical Methods for Synthesis and Thin-Film Deposition. In Applications of Nanomaterials for Energy Storage Devices (pp. 77-96). CRC Press. 

Yashwanth, H. J., Rondiya, S. R., Dzade, N. Y., Hoye, R. L., Choudhary, R. J., Phase, D. M., … & Hareesh, K. (2022). Improved photocatalytic activity of TiO 2 nanoparticles through nitrogen and phosphorus co-doped carbon quantum dots: an experimental and theoretical study. Physical Chemistry Chemical Physics, 24(25), 15271-15279. 

Asare, J., Sanni, D. M., Agyei-Tuffour, B., Agede, E., Oyewole, O. K., Yerramilli, A. S., & Doumon, N. Y. (2021). A hybrid hole transport layer for perovskite-based solar cells. Energies, 14(7), 1949.

Asare, J., Sanni, D. M., Agyei-Tuffour, B., Agede, E., Oyewole, O. K., Yerramilli, A. S., & Doumon, N. Y. (2021). A Hybrid Hole Transport Layer for Perovskite-Based Solar Cells. Energies 2021, 14, 1949.

Ashritha, M. G., Rondiya, S. R., Cross, R. W., Dzade, N. Y., Dhole, S. D., Hareesh, K., & Sunitha, D. V. (2021). Experimental and computational studies of sonochemical assisted anchoring of carbon quantum dots on reduced graphene oxide sheets towards the photocatalytic activity. Applied Surface Science, 545, 148962.

Asuo, I. M., Banerjee, D., Pignolet, A., Nechache, R., & Cloutier, S. G. (2021). Perovskite/silicon‐nanowire‐based hybrid heterojunctions for fast and broadband photodetectors. physica status solidi (RRL)–Rapid Research Letters, 15(4), 2000537.

Asuo, I. M., Bouzidi, S., Ka, I., Rosei, F., Pignolet, A., Nechache, R., & Cloutier, S. G. (2021). All‐Ambient‐Processed CuSCN as an Inexpensive Alternative to Spiro‐OMeTAD for Perovskite‐Based Devices. Energy Technology, 9(1), 2000791.

Asuo, IM (2021). Ambient-Processed Halide Perovskites for Photovoltaic and Optoelectronic Devices (Doctoral dissertation, National Institute for Scientific Research (Canada)).

Bade, B. R., Rondiya, S. R., Jadhav, Y. A., Kamble, M. M., Barma, S. V., Jathar, S. B., … & Dzade, N. Y. (2021). Investigations of the structural, optoelectronic and band alignment properties of Cu2ZnSnS4 prepared by hot-injection method towards low-cost photovoltaic applications. Journal of Alloys and Compounds, 854, 157093.

Banerjee, D., Asuo, I., Fortier, F. X., Pignolet, A., & Cloutier, S. (2021). High Performance Nanoplasmonic UV/VIS/NIR Photodetector Fabricated in Ambient Condition.

Bhorde, A., Waykar, R., Rondiya, S. R., Nair, S., Lonkar, G., Funde, A., & Dzade, N. Y. (2021). Structural, electronic, and optical properties of lead-free halide double perovskite Rb2AgBiI6: a combined experimental and DFT study. ES Materials & Manufacturing, 12, 43-52.

Botchway, C. H., Tia, R., Adei, E., Dzade, N. Y., & de Leeuw, N. H. (2021). H-FER-catalyzed conversion of methanol to ethanol and dimethyl ether: a first-principles DFT study. South African Journal of Chemistry, 74(1), 30-35.

Campisi, D., Lamberts, T., Dzade, N. Y., Martinazzo, R., Ten Kate, I. L., & Tielens, A. G. (2021). Interaction of aromatic molecules with forsterite: accuracy of the periodic DFT-D4 method. The Journal of Physical Chemistry A, 125(13), 2770-2781.

Campisi, D., Lamberts, T., Dzade, N., Martinazzo, R., & Kate, I. T. (2021). Tielens.

Chauhan, R., Shinde, M., Sethi, Y., Waghadkar, Y., Rondiya, S. R., Dzade, N. Y., … & Muddassir, M. (2021). Indium-doped ZnOas efficient photosensitive material for sunlight driven hydrogen generation and DSSC applications: integrated experimental and computational approach. Journal of Solid State Electrochemistry, 25, 2279-2292.

Chikate, P. R., Sharma, A., Rondiya, S. R., Cross, R. W., Dzade, N. Y., Shirage, P. M., & Devan, R. S. (2021). Hierarchically interconnected ZnO nanowires for low-temperature-operated reducing gas sensors: Experimental and DFT studies. New Journal of Chemistry, 45(3), 1404-1414.

Cross, R. W., Rondiya, S. R., & Dzade, N. Y. (2021). First-principles DFT insights into the adsorption of hydrazine on bimetallic β1-NiZn catalyst: Implications for direct hydrazine fuel cells. Applied Surface Science, 536, 147648.

Cross, R. W., Rondiya, S. R., & Dzade, N. Y. (2021). Theoretical Insights into the hydrogen evolution reaction on the Ni3N electrocatalyst. Catalysts, 11(6), 716.

Dzade, N. Y. (2021). First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber. Scientific reports, 11(1), 4755.

Dzade, N. Y., & de Leeuw, N. H. (2021). Activating the FeS (001) surface for CO2 adsorption and reduction through the formation of sulfur vacancies: A DFT-D3 study. Catalysts, 11(1), 127.

Farkaš, B., Živković, A., Uahengo, V., Dzade, N. Y., & De Leeuw, N. H. (2021). Insights from density functional theory calculations into the effects of the adsorption and dissociation of water on the surface properties of zinc diphosphide (ZnP 2) nanocrystals. Physical Chemistry Chemical Physics, 23(46), 26482-26493.

Hareesh, K., Rondiya, S. R., Dzade, N. Y., Dhole, S. D., Williams, J., & Sergey, S. (2021). Polymer-wrapped reduced graphene oxide/nickel cobalt ferrite nanocomposites as tertiary hybrid supercapacitors: Insights from experiment and simulation. Journal of Science: Advanced Materials and Devices, 6(2), 291-301.

Jadhav, C. D., Rondiya, S. R., Hambire, R. C., Baviskar, D. R., Deore, A. V., Cross, R. W., Dzade, N. Y., … & Chavan, P. G. (2021). Highly efficient field emission properties of vertically aligned 2D CuSe nanosheets: An experimental and theoretical investigation. Journal of Alloys and Compounds, 875, 159987.

Jathar, S. B., Rondiya, S. R., Jadhav, Y. A., Nilegave, D. S., Cross, R. W., Barma, S. V., … & Dzade, N. Y. (2021). Ternary Cu2SnS3: synthesis, structure, photoelectrochemical activity, and heterojunction band offset and alignment. Chemistry of Materials, 33(6), 1983-1993.

Jia, Z., Rondiya, S. R., Cross, R. W., Wang, C., Dzade, N. Y., & Zhang, C. (2021). Highly active methanol oxidation electrocatalyst based on 2D NiO porous nanosheets: a combined computational and experimental study. Electrochimica Acta, 394, 139143.

Ka, I., Asuo, I. M., Nechache, R., & Rosei, F. (2021). Highly stable air processed perovskite solar cells by interfacial layer engineering. Chemical Engineering Journal, 423, 130334.

Kachere, A. R., Kakade, P. M., Kanwade, A. R., Dani, P., Rondiya, S. R., Dzade, N. Y., & Bhosale, S. V. (2021). Zinc oxide/graphene oxide nanocomposites: synthesis, characterization and their optical properties. ES Materials & Manufacturing, 16, 19-29.

Kigozi, M., Ezealigo, B. N., Onwualu, A. P., & Dzade, N. Y. (2021). Hydrothermal synthesis of metal oxide composite cathode materials for high energy application. In Chemically Deposited Nanocrystalline Metal Oxide Thin Films: Synthesis, Characterizations, and Applications (pp. 489-508). Cham: Springer International Publishing.

Kigozi, M., Koech, R. K., Orisekeh, K., Kali, R., Kamoga, O. L., Padya, B., … & Dzade, N. Y. (2021). Cobs Porous Carbon-Based Materials With High Energy And Excellent Cycle Stability For Supercapacitor Applications.

Kitchamsetti, N., Ramteke, M. S., Rondiya, S. R., Mulani, S. R., Patil, M. S., Cross, R. W., Dzade, N. Y., … & Devan, R. S. (2021). DFT and experimental investigations on the photocatalytic activities of NiO nanobelts for removal of organic pollutants. Journal of Alloys and Compounds, 855, 157337.

Lewis, E. C., & Dzade, N. Y. (2021). First-principles density functional theory characterisation of the adsorption complexes of H3AsO3 on cobalt ferrite (Fe2CoO4) surfaces. Minerals, 11(2), 195.

Mali, S. S., Patil, J. V., Steele, J. A., Rondiya, S. R., Dzade, N. Y., & Hong, C. K. (2021). Implementing dopant-free hole-transporting layers and metal-incorporated CsPbI2Br for stable all-inorganic perovskite solar cells. ACS Energy letters, 6(2), 778-788.

Nasane, M. P., Rondiya, S. R., Jadhav, C. D., Rahane, G. R., Cross, R. W., Jathar, S., Dzade, N. Y., … & Jadkar, S. (2021). An interlinked computational–experimental investigation into SnS nanoflakes for field emission applications. New Journal of Chemistry, 45(26), 11768-11779.

Nyepetsi, M., Mbaiwa, F., Oyetunji, O. A., Dzade, N. Y., & de Leeuw, N. H. (2021). The carbonate-catalyzed transesterification of sunflower oil for biodiesel production: in situ monitoring and Density Functional Theory calculations. South African Journal of Chemistry, 74(1), 42-49.

Pandit, B., Rondiya, S. R., Dzade, N. Y., Shaikh, S. F., Kumar, N., Goda, E. S., … & Salunkhe, R. R. (2021). High stability and long cycle life of rechargeable sodium-ion battery using manganese oxide cathode: a combined density functional theory (DFT) and experimental study. ACS applied materials & interfaces, 13(9), 11433-11441.

Pandit, B., Rondiya, S. R., Shegokar, S., Bommineedi, L. K., Cross, R. W., Dzade, N. Y., & Sankapal, B. R. (2021). Reciprocated electrochemical and DFT investigations of iron selenide: mechanically bendable solid-state symmetric supercapacitor. Sustainable Energy and Fuels, 5(19), 5001-5012.

Pandit, B., Rondiya, S. R., Shegokar, S., Bommineedi, L. K., Cross, R. W., Dzade, N. Y., & Sankapal, B. R. (2021). Combined electrochemical and DFT investigations of iron selenide: a mechanically bendable solid-state symmetric supercapacitor. Sustainable Energy & Fuels, 5(19), 5001-5012.

Patil, G. P., Rondiya, S. R., Bagal, S., Shivhare, S., Cross, R. W., Dzade, N. Y., & Chavan, P. G. (2021). Field emission characteristics of double walled TiO2 nanotubes. ES Materials & Manufacturing, 13(2), 76-81.

Patil, M. S., Kitchamsetti, N., Mulani, S. R., Rondiya, S. R., Deshpande, N. G., Patil, R. A., Dzade, N. Y., … & Devan, R. S. (2021). Photocatalytic behavior of Ba (Sb/Ta) 2O6 perovskite for reduction of organic pollutants: Experimental and DFT correlation. Journal of the Taiwan Institute of Chemical Engineers, 122, 201-209.

Patil, P., Mann, D. S., Rondiya, S. R., Dzade, N. Y., Kwon, S. N., & Na, S. I. (2021). Enhanced Performance of Perovskite Solar Cells via Reactive Post‐treatment Process Utilizing Guanidine Acetate as Interface Modifier. Solar RRL, 5(11), 2100547.

Pei, G. X., Dzade, N. Y., Zhang, Y., Hofmann, J. P., De Leeuw, N. H., & Weckhuysen, B. M. (2021). Identification of photoexcited electron relaxation in a cobalt phosphide modified carbon nitride photocatalyst. ChemPhotoChem, 5(4), 330-334.

Rahane, G. K., Jathar, S. B., Rondiya, S. R., Jadhav, Y. A., Barma, S. V., Rokade, A., Dzade, N. Y., … & Jadkar, S. R. (2021). Photoelectrochemical investigation on the cadmium sulfide (CdS) thin films prepared using spin coating technique. ES Materials & Manufacturing, 11, 57-64.

Rokade, A., Jadhav, Y., Jathar, S., Rahane, S., Barma, S., Rahane, G., Dzade, N. Y., … & Roy, A. (2021). Realization of electrochemically grown a-Fe2O3 thin films for photoelectrochemical water splitting application. Engineered Science, 17, 242-255.

Rondiya, S. R., Buldu, D. G., Brammertz, G., Jadhav, Y. A., Cross, R. W., Ghosh, H. N., Dzade, N. Y., … & Vermang, B. (2021). Revealing the electronic structure, heterojunction band offset and alignment of Cu 2 ZnGeSe 4: a combined experimental and computational study towards photovoltaic applications. Physical Chemistry Chemical Physics, 23(15), 9553-9560.

Spadaro, M. C., Steinvall, S. E., Dzade, N. Y., Martí-Sánchez, S., Torres-Vila, P., Stutz, E. Z., … & Arbiol, J. (2021). Rotated domains in selective area epitaxy grown Zn 3 P 2: formation mechanism and functionality. Nanoscale, 13(44), 18441-18450.

Steinvall, S. E., Stutz, E. Z., Paul, R., Zamani, M., Dzade, N. Y., Piazza, V., … & i Morral, A. F. (2021). Towards defect-free thin films of the earth-abundant absorber zinc phosphide by nanopatterning. Nanoscale Advances, 3(2), 326-332.

Thawarkar, S., Rondiya, S. R., Dzade, N. Y., Khupse, N., & Jadkar, S. (2021). Experimental and Theoretical Investigation of the Structural and Opto‐electronic Properties of Fe‐Doped Lead‐Free Cs2AgBiCl6 Double Perovskite. Chemistry–A European Journal, 27(26), 7408-7417.

Thawarkar, S., Rondiya, S. R., Rana, P. J. S., Narayan, R., Dzade, N. Y., & Singh, S. P. (2021). Structural and optical properties of ionic liquid-based hybrid perovskitoid: A combined experimental and theoretical investigation. Functional Materials Letters, 14(04), 2150008.

Živković, A., Sheehama, J., Warwick, M. E., Jones, D. R., Mitchel, C., Likius, D., Dzade, N. Y., … & De Leeuw, N. H. (2021). Structural and electronic properties of Cu4O3 (paramelaconite): the role of native impurities. Pure and Applied Chemistry, 93(10), 1229-1244.

Abdu‐Aguye, M., Doumon, N. Y., Terzic, I., Dong, J., Portale, G., Loos, K., … & Loi, M. A. (2020). Can ferroelectricity improve organic solar cells?. Macromolecular Rapid Communications, 41(11), 2000124.

Amakali, T., Daniel, L. S., Uahengo, V., Dzade, N. Y., & De Leeuw, N. H. (2020). Structural and optical properties of ZnO thin films prepared by molecular precursor and sol–gel methods. Crystals, 10(2), 132.

Asuo, I. M., Gedamu, D., Doumon, N. Y., Ka, I., Pignolet, A., Cloutier, S. G., & Nechache, R. (2020). Correction: Ambient condition-processing strategy for improved air-stability and efficiency in mixed-cation perovskite solar cells. Materials Advances, 1(6), 2136-2136.

Asuo, I. M., Gedamu, D., Doumon, N. Y., Ka, I., Pignolet, A., Cloutier, S. G., & Nechache, R. (2020). Correction: Ambient condition-processing strategy for improved air-stability and efficiency in mixed-cation perovskite solar cells. Materials Advances, 1(6), 2136-2136.

Banerjee, D., Asuo, I. M., Pignolet, A., Nechache, R., & Cloutier, S. G. (2020). High performance photodetectors using porous silicon-TiO2 heterostructure. Engineering Research Express, 2(3), 035021.

Barma, S. V., Rondiya, S. R., Jadhav, Y. A., Jathar, S. B., Rahane, G. K., Rokade, A., Dzade, N. Y., … & Jadkar, S. R. (2020). Structural, optoelectronic, and photoelectrochemical investigation of CdSe NC’s prepared by hot injection method. ES Materials & Manufacturing, 11, 50-56.

Baviskar, P. K., Rondiya, S. R., Patil, G. P., Sankapal, B. R., Pathan, H. M., Chavan, P. G., & Dzade, N. Y. (2020). ZnO/CuSCN nano-heterostructure as a highly efficient field emitter: A combined experimental and theoretical investigation. ACS omega, 5(12), 6715-6724.

Botchway, C. H., Tia, R., Adei, E., O’malley, A. J., Dzade, N. Y., Hernandez-Tamargo, C., & de Leeuw, N. H. (2020). Influence of topology and Brønsted acid site presence on methanol diffusion in zeolites beta and MFI. Catalysts, 10(11), 1342.

Cross, R. W., & Dzade, N. Y. (2020). First-principles mechanistic insights into the hydrogen evolution reaction on Ni2P electrocatalyst in alkaline medium. Catalysts, 10(3), 307.

Dzade, N. Y. (2020). CO2 and H2O coadsorption and reaction on the low-index surfaces of tantalum nitride: A first-principles DFT-D3 investigation. Catalysts, 10(10), 1217.

Dzade, N. Y. (2020). First-principles insights into the interface chemistry between 4-aminothiophenol and zinc phosphide (Zn3P2) nanoparticles. ACS omega, 5(2), 1025-1032.

Dzade, N. Y. (2020). Unravelling the early oxidation mechanism of zinc phosphide (Zn 3 P 2) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation. Physical Chemistry Chemical Physics, 22(3), 1444-1456.

Eya, H. I., Ntsoenzok, E., & Dzade, N. Y. (2020). First–principles investigation of the structural, elastic, electronic, and optical properties of α–and β–SrZrS3: implications for photovoltaic applications. Materials, 13(4), 978.

Ka, I., Gerlein, L. F., Asuo, I. M., Bouzidi, S., Gedamu, D. M., Pignolet, A., … & Cloutier, S. G. (2020). Solution-processed p-type copper thiocyanate (CuSCN) enhanced sensitivity of PbS-quantum-dots-based photodiode. ACS Photonics, 7(7), 1628-1635.

Kamble, M. M., Rondiya, S. R., Bade, B. R., Kore, K. B., Nasane, M. P., Dzade, N. Y., … & Jadkar, S. R. (2020). Optical, structural and morphological study of CdS nanoparticles: role of sulfur source. Nanomaterials and Energy, 9(1), 72-81.

Kigozi, M., Kali, R., Bello, A., Padya, B., Kalu-Uka, G. M., Wasswa, J., … & Dzade, N. Y. (2020). Modified activation process for supercapacitor electrode materials from african maize cob. Materials, 13(23), 5412.

Mandlik, N. T., Rondiya, S. R., Dzade, N. Y., Kulkarni, M. S., Sahare, P. D., Bhatt, B. C., & Dhole, S. D. (2020). Thermoluminescence, photoluminescence and optically stimulated luminescence characteristics of CaSO4: Eu phosphor: Experimental and density functional theory (DFT) investigations. Journal of Luminescence, 221, 117051.

Mandlik, N. T., Sahare, P. D., Rondiya, S. R., Dzade, N. Y., Deore, A. V., Dahiwale, S. S., & Dhole, S. D. (2020). Characteristics of K2Ca2 (SO4) 3: Eu TLD nanophosphor for its applications in electron and gamma rays dosimetry. Optical Materials, 109, 110272.

Odeke, B. A., Chung, G. D., Fajemisin, J. A., Suraj, K. S., Tonui, D. K., Tobi, A. R., … & Dzade, N. Y. (2020). Electronic structure and surface properties of copper thiocyanate: a promising hole transport material for organic photovoltaic cells. Materials, 13(24), 5765.

Oropeza, F. E., Dzade, N. Y., Pons-Martí, A., Yang, Z., Zhang, K. H., de Leeuw, N. H., … & Hofmann, J. P. (2020). Electronic Structure and Interface Energetics of CuBi₂O₄ Photoelectrodes.

Oropeza, F. E., Dzade, N. Y., Pons-Martí, A., Yang, Z., Zhang, K. H., De Leeuw, N. H., … & Hofmann, J. P. (2020). Electronic structure and interface energetics of CuBi2O4 photoelectrodes. The Journal of Physical Chemistry C, 124(41), 22416-22425.

Rondiya, S. R., Jadhav, C. D., Chavan, P. G., & Dzade, N. Y. (2020). Enhanced field emission properties of Au/SnSe nano-heterostructure: a combined experimental and theoretical investigation. Scientific reports, 10(1), 2358.

Rondiya, S. R., Jadhav, Y., Dzade, N. Y., Ahammed, R., Goswami, T., De Sarkar, A., … & Ghosh, H. N. (2020). Experimental and Theoretical Study into Interface Structure and Band Alignment of the Cu2Zn1–x Cd x SnS4 Heterointerface for Photovoltaic Applications. ACS Applied Energy Materials, 3(6), 5153-5162.

Rondiya, S. R., Karbhal, I., Jadhav, C. D., Nasane, M. P., Davies, T. E., Shelke, M. V., … & Dzade, N. Y. (2020). Uncovering the origin of enhanced field emission properties of rGO–MnO 2 heterostructures: a synergistic experimental and computational investigation. RSC advances, 10(43), 25988-25998.

Rousseva, S., Besten, H. D., Van Kooij, F. S., Doting, E. L., Doumon, N. Y., Douvogianni, E., … & Hummelen, J. C. (2020). Reaching a double-digit dielectric constant with fullerene derivatives. The Journal of Physical Chemistry C, 124(16), 8633-8638.

Wu, L., Dzade, N. Y., Chen, N., Van Dijk, B., Balasubramanyam, S., Sharma, A., … & Hofmann, J. P. (2020). Cu electrodeposition on nanostructured MoS2 and WS2 and implications for HER active site determination. Journal of The Electrochemical Society, 167(11), 116517.

Yashwanth, H. J., Rondiya, S. R., Dzade, N. Y., Dhole, S. D., Phase, D. M., & Hareesh, K. (2020). Enhanced photocatalytic activity of N, P, co-doped carbon quantum dots: An insight from experimental and computational approach. Vacuum, 180, 109589.

Asuo, I. M., Fourmont, P., Ka, I., Gedamu, D., Bouzidi, S., Pignolet, A., … & Cloutier, S. G. (2019). Highly efficient and ultrasensitive large‐area flexible photodetector based on perovskite nanowires. Small, 15(1), 1804150.

Asuo, I. M., Ka, I., Gedamu, D., Pignolet, A., Nechache, R., & Cloutier, S. G. (2019). Tunable thiocyanate-doped perovskite microstructure via water-ethanol additives for stable solar cells at ambient conditions. Solar Energy Materials and Solar Cells, 200, 110029.

Bade, B. R., Rondiya, S., Bhopale, S. R., Dzade, N. Y., Kamble, M. M., Rokade, A., … & Funde, A. M. (2019). Investigation of growth mechanism for highly oriented TiO 2 nanorods: the role of reaction time and annealing temperature. SN Applied Sciences, 1, 1-13.

Bade, B. R., Rondiya, S., Bhopale, S. R., Dzade, N. Y., Kamble, M. M., Rokade, A., … & Funde, A. M. (2019). Investigation of growth mechanism for highly oriented TiO.

Bade, B. R., Rondiya, S., Bhopale, S. R., Dzade, N. Y., Kamble, M. M., Rokade, A., … & Funde, A. M. (2019). Correction to: Investigation of growth mechanism for highly oriented TiO.

Banerjee, D., Asuo, I. M., Pignolet, A., & Cloutier, S. G. (2019). Low-cost photodetector architectures fabricated at room-temperature using nano-engineered silicon wafer and sol-gel TiO2–based heterostructures. Scientific Reports, 9(1), 17994.

Doumon, N. Y. (2019). The degradation of organic solar cells: From chemistry to device physics through materials. University of Groningen.

Doumon, N. Y., & Koster, L. J. A. (2019). Effects of the Reduction and/or Fluorination of the TT‐Units in BDT‐TT Polymers on the Photostability of Polymer: Fullerene Solar Cells. Solar RRL, 3(3), 1800301.

Doumon, N. Y., Dryzhov, M. V., Houard, F. V., Le Corre, V. M., Rahimi Chatri, A., Christodoulis, P., & Koster, L. J. A. (2019). Photostability of fullerene and non-fullerene polymer solar cells: The role of the acceptor. ACS applied materials & interfaces, 11(8), 8310-8318.

Doumon, N. Y., Houard, F. V., Dong, J., Christodoulis, P., Dryzhov, M. V., Portale, G., & Koster, L. J. A. (2019). Improved photostability in ternary blend organic solar cells: the role of [70] PCBM. Journal of Materials Chemistry C, 7(17), 5104-5111.

Doumon, N. Y., Houard, F. V., Dong, J., Yao, H., Portale, G., Hou, J., & Koster, L. J. A. (2019). Energy level modulation of ITIC derivatives: Effects on the photodegradation of conventional and inverted organic solar cells. Organic Electronics, 69, 255-262.

Doumon, N. Y., Wang, G., Qiu, X., Minnaard, A. J., Chiechi, R. C., & Koster, L. J. A. (2019). 1, 8-diiodooctane acts as a photo-acid in organic solar cells. Scientific reports, 9(1), 4350.

Jossou, E., Malakkal, L., Dzade, N. Y., Claisse, A., Szpunar, B., & Szpunar, J. (2019). DFT+ U Study of the adsorption and dissociation of water on clean, defective, and oxygen-Covered U3Si2 {001},{110}, and {111} Surfaces. The Journal of Physical Chemistry C, 123(32), 19453-19467.

King, H. E., Salisbury, A., Huijsmans, J., Dzade, N. Y., & Plümper, O. (2019). Influence of inorganic solution components on lithium carbonate crystal growth. Crystal growth & design, 19(12), 6994-7006.

L. Wu, A. Longo, N. Y. Dzade, A. Sharma, M. M. R. M. Hendrix, A. A. Bol, N. H. de Leeuw, E. J. M. Hensen, J. P. Hofmann, ChemSusChem 2019, 12, 4332.

Menkah, E. S., Dzade, N. Y., Tia, R., Adei, E., & de Leeuw, N. H. (2019). Hydrazine adsorption on perfect and defective fcc nickel (100),(110) and (111) surfaces: A dispersion corrected DFT-D2 study. Applied Surface Science, 480, 1014-1024.

Rondiya, S., Jadhav, Y., Nasane, M., Jadkar, S., & Dzade, N. Y. (2019). Interface structure and band alignment of CZTS/CdS heterojunction: an experimental and first-principles DFT investigation. Materials, 12(24), 4040.

Wu, L., Dzade, N. Y., Yu, M., Mezari, B., Van Hoof, A. J., Friedrich, H., … & Hofmann, J. P. (2019). Unraveling the role of lithium in enhancing the hydrogen evolution activity of MoS2: intercalation versus adsorption. ACS energy letters, 4(7), 1733-1740.

Wu, L., Longo, A., Dzade, N. Y., Sharma, A., Hendrix, M. M., Bol, A. A., … & Hofmann, J. P. (2019). The origin of high activity of amorphous MoS2 in the hydrogen evolution reaction. ChemSusChem, 12(19), 4383-4389.

Wu, L., Van Hoof, A. J., Dzade, N. Y., Gao, L., Richard, M. I., Friedrich, H., … & Hofmann, J. P. (2019). Enhancing the electrocatalytic activity of 2H-WS 2 for hydrogen evolution via defect engineering. Physical Chemistry Chemical Physics, 21(11), 6071-6079.

Ye, G., Doumon, N. Y., Rousseva, S., Liu, Y., Abdu-Aguye, M., Loi, M. A., … & Chiechi, R. C. (2019). Conjugated polyions enable organic photovoltaics processed from green solvents. ACS Applied Energy Materials, 2(3), 2197-2204.

Živković, A., Farkaš, B., Uahengo, V., De Leeuw, N. H., & Dzade, N. Y. (2019). First-principles DFT insights into the structural, elastic, and optoelectronic properties of α and β-ZnP2: implications for photovoltaic applications. Journal of Physics: Condensed Matter, 31(26), 265501. 

Asuo, I. M., Gedamu, D., Ka, I., Gerlein, L. F., Fortier, F. X., Pignolet, A., … & Nechache, R. (2018). High-performance pseudo-halide perovskite nanowire networks for stable and fast-response photodetector. Nano Energy, 51, 324-332.

Dzade, N. Y., & De Leeuw, N. H. (2018). Adsorption and desulfurization mechanism of thiophene on layered fes (001),(011), and (111) surfaces: A dispersion-corrected density functional theory study. The Journal of Physical Chemistry C, 122(1), 359-370.

Dzade, N. Y., & de Leeuw, N. H. (2018). Density functional theory characterization of the structures of H₃AsO₃ and H₃AsO₄ adsorption complexes on ferrihydrite.

Gedamu, D., Asuo, I. M., Benetti, D., Basti, M., Ka, I., Cloutier, S. G., … & Nechache, R. (2018). Solvent-antisolvent ambient processed large grain size perovskite thin films for high-performance solar cells. Scientific reports, 8(1), 12885.

Jossou, E., Eduok, U., Dzade, N. Y., Szpunar, B., & Szpunar, J. A. (2018). Oxidation behaviour of U 3 Si 2: an experimental and first principles investigation. Physical Chemistry Chemical Physics, 20(7), 4708-4720.

Ka, I., Asuo, I. M., Basu, S., Fourmont, P., Gedamu, D. M., Pignolet, A., … & Nechache, R. (2018). Hysteresis‐Free 1D Network Mixed Halide‐Perovskite Semitransparent Solar Cells. Small, 14(38), 1802319.

Ka, I., Gerlein, L. F., Asuo, I. M., Nechache, R., & Cloutier, S. G. (2018). An ultra-broadband perovskite-PbS quantum dot sensitized carbon nanotube photodetector. Nanoscale, 10(19), 9044-9052.

Le Corre, V. M., Chatri, A. R., Doumon, N. Y., & Koster, L. J. A. (2018). Response to Comment on” Charge Carrier Extraction in Organic Solar Cells Governed by Steady-State Mobilities”. Advanced Energy Materials, 8(36), 1803125.

Santos-Carballal, D., Roldan, A., Dzade, N. Y., & De Leeuw, N. H. (2018). Reactivity of CO2 on the surfaces of magnetite (Fe3O4), greigite (Fe3S4) and mackinawite (FeS). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 376(2110), 20170065.

Trudeau, C., Bolduc, M., Beaupré, P., Ka, I., Asuo, I. M., & Cloutier, S. G. (2018, August). Inkjet-printing of methylammonium lead trihalide perovskite-based flexible optoelectronic devices. In 2018 International Flexible Electronics Technology Conference (IFETC) (pp. 1-6). IEEE.

Agyei-Tuffour, B., Doumon, N. Y., Rwenyagila, E. R., Asare, J., Oyewole, O. K., Shen, Z., … & Soboyejo, W. O. (2017). Pressure effects on interfacial surface contacts and performance of organic solar cells. Journal of Applied Physics, 122(20).

Boateng, I. W., Tia, R., Adei, E., Dzade, N. Y., Catlow, C. R. A., & De Leeuw, N. H. (2017). A DFT+ U investigation of hydrogen adsorption on the LaFeO 3 (010) surface. Physical Chemistry Chemical Physics, 19(10), 7399-7409.

Doumon, N. Y., Wang, G., Chiechi, R. C., & Koster, L. J. A. (2017). Relating polymer chemical structure to the stability of polymer: fullerene solar cells. Journal of Materials Chemistry C, 5(26), 6611-6619.

Kwawu, C. R., Tia, R., Adei, E., Dzade, N. Y., Catlow, C. R. A., & De Leeuw, N. H. (2017). Effect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study. Applied Surface Science, 400, 293-303.

Kwawu, C. R., Tia, R., Adei, E., Dzade, N. Y., Catlow, C. R. A., & De Leeuw, N. H. (2017). CO 2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study. Physical Chemistry Chemical Physics, 19(29), 19478-19486.

Le Corre, V. M., Chatri, A. R., Doumon, N. Y., & Koster, L. J. A. (2017). Charge Carrier Extraction in Organic Solar Cells Governed by Steady‐State Mobilities. Advanced Energy Materials, 7(22), 1701138.

Zhou, D., Doumon, N. Y., Abdu-Aguye, M., Bartesaghi, D., Loi, M. A., Koster, L. J. A., … & Hummelen, J. C. (2017). High-quality conjugated polymers via one-pot Suzuki–Miyaura homopolymerization. RSC advances, 7(44), 27762-27769.

Abbaszadeh, D., Doumon, N. Y., Wetzelaer, G. J. A., Koster, L. J. A., & Blom, P. W. (2016). Effect of the layer thickness on the efficiency enhancement in bilayer polymer light-emitting diodes. Synthetic Metals, 215, 64-67.

Abbaszadeh, D., Wetzelaer, G. A. H., Doumon, N. Y., & Blom, P. W. (2016). Efficient polymer light-emitting diode with air-stable aluminum cathode. Journal of Applied Physics, 119(9).

Awuah, J. B., Dzade, N. Y., Tia, R., Adei, E., Kwakye-Awuah, B., Catlow, C. R. A., & De Leeuw, N. H. (2016). A density functional theory study of arsenic immobilization by the Al (III)-modified zeolite clinoptilolite. Physical Chemistry Chemical Physics, 18(16), 11297-11305.

Dzade, N. Y., Roldan, A., & de Leeuw, N. H. (2016). DFT-D2 study of the adsorption and dissociation of water on clean and oxygen-covered {001} and {011} surfaces of mackinawite (FeS). The Journal of Physical Chemistry C, 120(38), 21441-21450.

Dzade, N. Y., Roldan, A., & de Leeuw, N. H. (2016). Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first principles DFT-D2 study. Physical Chemistry Chemical Physics, 18(47), 32007-32020.

Wu, L., Dzade, N. Y., Gao, L., Scanlon, D. O., Öztürk, Z., Hollingsworth, N., … & Hofmann, J. P. (2016). Photoelectrochemistry: Enhanced Photoresponse of FeS2 Films: The Role of Marcasite–Pyrite Phase Junctions (Adv. Mater. 43/2016). Advanced Materials, 28(43), 9656-9656.

Dzade, N. Y., Roldan, A., & de Leeuw, N. H. (2015). Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): A dispersion-corrected DFT study. The Journal of chemical physics, 143(9).