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Number of items: 91.

Ungerer, Marietjie J.

, Adei, Evans, Amakali, Theopolina, Botchway, Cecil H., Daniel, Likius S., Darkwa, James, Dzade, Nelson Y.

, Mbaiwa, Foster, Mensah, Mary, Nyepetsi, Maipelo, Makhubela, Banothile, Mitchell, Claire E., Olaoye, Oluwasegun Emmanuel, Oyetunji, Olayinka A., Sankar, Meenakshisundaram

, Sejie, Fortunate P., Sheehama, Jacobina, Tia, Richard, Uahengo, Veikko, Živković, Aleksandar

and De Leeuw, Nora H.

2024. Chem4Energy: a consortium of the Royal Society Africa Capacity-Building Initiative. Interface Focus 14 (4) , 20240001. 10.1098/rsfs.2024.0001

Shehu, Mustapha, Oladipo, Tolani T., Baffa, Farouk U., Abdullahi, Tahir, Ugwu, Chibuike K., Tanimu, Amina M., Adegboyega, Jide, Korir, Gideon K., Odoguje, Isyaku A. and Dzade, Nelson Y.

2023. First-principles insights into sulfur oxides (SO2 and SO3) adsorption and dissociation on layered iron sulfide (FeS) catalyst. Materials Today Communications 34 , 105452. 10.1016/j.mtcomm.2023.105452

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 and Ahmad, Tokeer 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 , pp. 886-896. 10.1016/j.jcis.2022.11.070

Yashwanth, H.J., Rondiya, Sachin R., Eya, Henry I., Dzade, Nelson Z.

, Phase, Deodatta M., Dhole, Sanjay D. and 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. 10.1016/j.jallcom.2022.168397

Sejie, Fortunate P., Oyetunji, Olayinka A., Darkwa, James, Beas, Isaac N., Makhubela, Banothile C. E., Dzade, Nelson Y.

and de Leeuw, Nora 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 Fe 3 O 4 support as pre-catalysts: an experimental and in silico approach. Molecules 28 (2) , 659. 10.3390/molecules28020659

Kumar, S. Ashok, Jarvin, M., Inbanathan, S.S.R., Umar, Ahmad, Lalla, N.P., Dzade, Nelson Y.

, Algadi, Hassan, Rahman, Qazi Inamur and Baskoutas, Sotirios 2022. Facile green synthesis of magnesium oxide nanoparticles using tea (Camellia sinensis) extract for efficient photocatalytic degradation of methylene blue dye. Environmental Technology and Innovation 28 , 102746. 10.1016/j.eti.2022.102746

Mali, Sawanta S., Patil, Jyoti V., Rondiya, Sachin R., Dzade, Nelson Y.

, Steele, Julian A., Nazeeruddin, Mohammad Khaja, Patil, Pramod S. and Hong, Chang Kook 2022. Terbium-doped and dual-passivated γ-CsPb(I1−x Brx )3 inorganic perovskite solar cells with improved air thermal stability and high efficiency. Advanced Materials 34 (29) , 2203204. 10.1002/adma.202203204

Amakali, Theopolina, Živković, Aleksandar

, Warwick, Michael E. A., Jones, Daniel R., Dunnill, Charles W., Daniel, Likius S., Uahengo, Veikko, Mitchell, Claire E., Dzade, Nelson Y.

and de Leeuw, Nora H.

2022. Photocatalytic degradation of rhodamine B dye and hydrogen evolution by hydrothermally synthesized NaBH4-spiked ZnS nanostructures. Frontiers in Chemistry 10 , 835832. 10.3389/fchem.2022.835832

Bacirhonde, Patrick M., Dzade, Nelson Y.

, Chalony, Carmen, Park, Jeesoo, Jeong, Eun-Suk, Afranie, Emmanuel O., Lee, Sunny, Kim, Cheol Sang, Kim, Do-Hwan and Park, Chan Hee 2022. Reduction of transition-metal columbite-tantalite as a highly efficient electrocatalyst for water splitting. ACS Applied Materials and Interfaces 14 (13) , 15090–15102. 10.1021/acsami.1c21742

Farkas, Barbara, Živković, Aleksandar

, Uahengo, Veikko, Dzade, Nelson Y.

and de Leeuw, Nora 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) , pp. 2318-2328. 10.1021/acsaem.1c03804

Rokade, Avinash, Jadhav, Yogesh, Jathar, Sagar, Rahane, Swati, Barma, Sunil, Rahane, Ganesh, Thawarkar, Sachin, Vairale, Priti, Punde, Ashvini, Shah, Shruti, Rondiya, Sachin R., Dzade, Nelson Y.

, Pandit, Bidhan, Pawar, Jayant, Roy, Anurag and Jadkar, Sandesh 2022. Realization of electrochemically grown a-Fe2O3 thin films for photoelectrochemical water splitting application. Engineered Science 17 , pp. 242-255. 10.30919/es8d532

Patil, Pramila, Mann, Dilpreet Singh, Rondiya, Sachin R., Dzade, Nelson Y.

, Kwon, Sung-Nam and Na, Seok-In 2021. Enhanced performance of perovskite solar cells via reactive post-treatment process utilizing guanidine acetate as interface modifier. Solar RRL 5 (11) , 2100547. 10.1002/solr.202100547

Nyepetsi, M., Mbaiwa, F., Oyetunji, O.A., Dzade, N.Y.

and De Leeuw, N.H.

2021. The carbonate-catalysed transesterification of sunflower oil for biodiesel production: in situ monitoring and density functional theory calculations. South African Journal of Chemistry 74 (se1) , pp. 42-49.

Botchway, Cecil H., Tia, Richard, Evans, Adei, Dzade, Nelson Y.

and de Leeuw, Nora

2021. H-FER-Catalysed conversion of methanol to ethanol and dimethyl ether: a first-principles DFT study. South African Journal of Chemistry 71 (1) , pp. 30-35. 10520/ejc-chem-v74-nse1-a6

Živković, Aleksandar

, Sheehama, Jacobina, Warwick, Michael E. A., Jones, Daniel R., Mitchel, Claire, Likius, Daniel, Uahengo, Veikko, Dzade, Nelson Y.

, Meenakshisundaram, Sankar

, Dunnill, Charles W. and de Leeuw, Nora H.

2021. Structural and electronic properties of Cu4O3 (paramelaconite): the role of native impurities. Pure and Applied Chemistry 93 (10) , pp. 1229-1244. 10.1515/pac-2021-0114

Jia, Zhiyong, Rondiya, Sachin R., Cross, Russell W., Wang, Cheng, Dzade, Nelson Y.

and Zhang, Chuang 2021. Highly active methanol oxidation electrocatalyst based on 2D NiO porous nanosheets:a combined computational and experimental study. Electrochimica Acta 394 , 139143. 10.1016/j.electacta.2021.139143

Pandit, Bidhan, Rondiya, Sachin R., Shegokar, Shyamal, Bommineedi, Lakshmana K., Cross, Russell William, Dzade, Nelson Yaw

and Sankapal, Babasaheb R. 2021. Reciprocated electrochemical and DFT investigations of iron selenide: mechanically bendable solid-state symmetric supercapacitor. Sustainable Energy & Fuels 5 (19) , pp. 5001-5012. 10.1039/D1SE00074H

Chauhan, Ratna, Shinde, Manish, Sethi, Yogesh, Waghadkar, Yogesh, Rondiya, Sachin R., Dzade, Nelson Y.

, Gosavi, Suresh and Muddassir, Mohd. 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 (8-9) , pp. 2279-2292. 10.1007/s10008-021-04999-7

Patil, Girish P., Rondiya, Sachin R., Bagal, Vivekanand S., Shivhare, Sugam, Cross, Russell W., Dzade, Nelson Y.

, Jadkar, Sandesh R. and Chavan, Padmakar. G. 2021. Field emission characteristics of double walled TiO2 nanotubes. ES Materials & Manufacturing 13 , pp. 76-81. 10.30919/esmm5f1143

Jadhav, Chandradip D., Rondiya, Sachin R., Hambire, Reshma C., Baviskar, Devashri R., Deore, Avinash V., Cross, Russell W., Dzade, Nelson Y.

and Chavan, Padmakar 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. 10.1016/j.jallcom.2021.159987

Nasane, Mamta P., Rondiya, Sachin R., Jadhav, Chandradip D., Rahane, Ganesh, Cross, Russell William, Jathar, Sagar, Jadhav, Yogesh, Barma, Sunil, Nilegave, Dhanraj, Jadkar, Vijaya, Rokade, Avinash, Funde, Adinath M, Chavan, Padmakar G., Hoye, Robert L Z, Dzade, Nelson Yaw

and Jadkar, Sandesh R 2021. An interlinked computational-experimental investigation into SnS nano-flakes for field emission application. New Journal of Chemistry 45 , pp. 11768-11779. 10.1039/D1NJ00902H

Cross, Russell W., Rondiya, Sachin R. and Dzade, Nelson Y.

2021. Theoretical Insights into the hydrogen evolution reaction on the Ni3N electrocatalyst. Catalysts 11 (6) , 716. 10.3390/catal11060716

Hareesh, K., Rondiya, Sachin R., Dzade, Nelson Y.

, Dhole, S.D., Williams, Jim and Sergey, Samarin 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) , pp. 291-301. 10.1016/j.jsamd.2021.03.001

Patil, Madhuri S., Kitchamsetti, Narasimharao, Mulani, Sameena R., Rondiya, Sachin R., Deshpande, Nishad G., Patil, Ranjit A., Cross, Russell W., Dzade, Nelson Y.

, Sharma, Kirankumar K., Patil, Pramod S., Ma, Yuan-Ron, Cho, Hyung Koun and Devan, Rupesh 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 , pp. 201-209. 10.1016/j.jtice.2021.04.032

Thawarkar, Sachin, Rondiya, Sachin R., Rana, Prem Jyoti Singh, Narayan, Ramanuj, Dzade, Nelson Y.

and Singh, Surya Prakash 2021. Structural and optical properties of ionic liquid based hybrid perovskitoid: a combined experimental and theoretical investigation. Functional Materials Letters 14 (4) , 2150008. 10.1142/S1793604721500089

Thawarkar, Sachin, Rondiya, Sachin, Dzade, Nelson

, Khupse, Nageshwar and Jadkar, Sandesh R. 2021. Experimental and theoretical investigation on dtructural and Opto-electronic properties of Fe-doped lead-free Cs2AgBiCl6 double perovskite. Chemistry - A European Journal 27 (26) , pp. 7408-7417. 10.1002/chem.202004902

Pei, Guang X., Dzade, Nelson Y.

, Zhang, Yue, Hofmann, Jan P., De Leeuw, Nora H.

and Weckhuysen, Bert M. 2021. Identification of photoexcited electron relaxation in a cobalt phosphide modified carbon nitride photocatalyst. Chemphotochem 5 (4) , pp. 330-334. 10.1002/cptc.202000259

Rondiya, Sachin R., Buldu, Dilara Gokcen, Brammertz, Guy, Jadhav, Yogesh, Cross, Russell William, Ghosh, Hirendra N., Davies, Thomas, Jadkar, Sandesh R., Dzade, Nelson Yaw

and Vermang, Bart 2021. Revealing the electronic structure, heterojunction band offset and alignment of Cu2ZnGeSe4: a combined experimental and computational study towards photovoltaic applications. Physical Chemistry Chemical Physics 23 (15) , pp. 9553-9560. 10.1039/D0CP06143C

Ashritha, M.G., Rondiya, Sachin R., Cross, Russell W., Dzade, Nelson Y.

, Dhole, S.D., Hareesh, K. and 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. 10.1016/j.apsusc.2021.148962

Campisi, Dario, Lamberts, Thanja, Dzade, Nelson Y.

, Martinazzo, Rocco, ten Kate, Inge Loes and Tielens, Alexander G. G. M. 2021. Interaction of aromatic molecules with forsterite: accuracy of the periodic DFT-D4 method. The Journal of Physical Chemistry A 125 (13) , pp. 2770-2781. 10.1021/acs.jpca.1c02326

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. and Dzade, Nelson Y.

2021. Ternary Cu2SnS3: synthesis, structure, photoelectrochemical activity, and heterojunction band offset and alignment. Chemistry of Materials 33 (6) , pp. 1983-1993. 10.1021/acs.chemmater.0c03223

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 and Salunkhe, Rahul 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 and Interfaces 13 (9) , pp. 11433-11441. 10.1021/acsami.0c21081

Lewis, Eloise C. and Dzade, Nelson Y.

2021. First-principles density functional theory characterisation of the adsorption complexes of H3AsO3 on cobalt ferrite (Fe2CoO4) surfaces. Minerals 11 (2) , 195. 10.3390/min11020195

Dzade, Nelson 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. 10.1038/s41598-021-84037-8

Kitchamsetti, Narasimharao, Ramteke, Mrunmay S., Rondiya, Sachin R., Mulani, Sameena R., Patil, Madhuri S., Cross, Russell W., Dzade, Nelson Y.

and Devan, Rupesh S. 2021. DFT and experimental investigations on the photocatalytic activities of NiO nanobelts for removal of organic pollutants. Journal of Alloys and Compounds 855 (P1) , 157337. 10.1016/j.jallcom.2020.157337

Bade, Bharat R., Rondiya, Sachin R., Jadhav, Yogesh A., Kamble, Mahesh M., Barma, Sunil V., Jathar, Sagar B., Nasane, Mamta P., Jadkar, Sandesh R., Funde, Adinath M. and Dzade, Nelson 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. 10.1016/j.jallcom.2020.157093

Mali, Sawanta S., Patil, Jyoti V., Steele, Julian A., Rondiya, Sachin R., Dzade, Nelson Y.

and Hong, Chang Kook 2021. Implementing dopant-free hole-transporting layers and metal-incorporated CsPbI2Br for stable all-inorganic perovskite solar cells. ACS Energy Letters 6 , pp. 778-788. 10.1021/acsenergylett.0c02385

Dzade, Nelson Y.

and de Leeuw, Nora 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. 10.3390/catal11010127

Bhorde, Ajinkya, Waykar, Ravindra, Rondiya, Sachin R., Nair, Shruthi, Lonkar, Ganesh, Funde, Adinath, Dzade, Nelson Y.

and Jadkar, Sandesh 2021. Structural, electronic, and optical properties of lead-free halide double perovskite Rb2AgBiI6: a combined experimental and DFT study. ES Materials & Manufacturing 12 , pp. 43-52. 10.30919/esmm5f1042

Chikate, Parameshwar R., Sharma, Alfa, Rondiya, Sachin R., Cross, Russell W., Dzade, Nelson Y.

, Shirage, Parasharam M. and Devan, Rupesh S. 2021. Hierarchically interconnected ZnO nanowires for low-temperature-operated reducing gas sensors: experimental and DFT studies. New Journal of Chemistry 45 (3) , pp. 1404-1414. 10.1039/D0NJ05231K

Escobar Steinvall, Simon, Stutz, Elias Z., Paul, Rajrupa, Zamani, Mahdi, Dzade, Nelson Y.

, Piazza, Valerio, Friedl, Martin, de Mestral, Virginie, Leran, Jean-Baptiste, Zamani, Reza R. and Fontcuberta i Morral, Anna 2021. Towards defect-free thin films of the earth-abundant absorber zinc phosphide by nanopatterning. Nanoscale Advances 3 10.1039/D0NA00841A

Cross, Russell W., Rondiya, Sachin R. and Dzade, Nelson 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. 10.1016/j.apsusc.2020.147648

Rahane, Ganesh K., Jathar, Sagar B., Rondiya, Sachin R., Jadhav, Yogesh A., Barma, Sunil V., Rokade, Avinash, Cross, Russell W., Nasane, Mamta P., Jadkar, Vijaya, Dzade, Nelson Y.

and Jadkar, Sandesh R. 2020. Photoelectrochemical investigation on the cadmium sulfide (CdS) thin films prepared using spin coating technique. ES Materials & Manufacturing 11 , pp. 57-64. 10.30919/esmm5f1041

Odeke, Bonaventure A., Chung, Gyang D., Fajemisin, Jesutofunmi A., Suraj, Kabir S., Tonui, Denis K., Tobi, Ayinla R., Bewaale, Thomas C., Ajibola, Jamiu A. and Dzade, Nelson Y.

2020. Electronic structure and surface properties of copper thiocyanate: a promising hole transport material for organic photovoltaic cells. Materials 13 (24) , 5765. 10.3390/ma13245765

Barma, Sunil V., Rondiya, Sachin R., Jadhav, Yogesh A., Jathar, Sagar B., Rahane, Ganesh K., Rokade, Avinash, Cross, Russell W., Nasane, Mamta P., Jadkar, Vijaya, Dzade, Nelson Y.

and Jadkar, Sandesh R. 2020. Structural, optoelectronic, and photoelectrochemical investigation of CdSe NC's prepared by hot injection method. ES Materials & Manufacturing 11 , pp. 50-56. 10.30919/esmm5f1040

Kigozi, Moses, Kali, Ravi, Bello, Abdulhakeem, Padya, Balaji, Kalu-Uka, Godwin Mong, Wasswa, John, Jain, Pawan Kumar, Onwualu, Peter Azikiwe and Dzade, Nelson Yaw

2020. Modified activation process for supercapacitor electrode materials from African maize cob. Materials 13 (23) , 5412. 10.3390/ma13235412

Mandlik, Nandkumar T., Sahare, P.D., Rondiya, Sachin R., Dzade, Nelson Y.

, Deore, A.V., Dahiwale, S.S. and 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. 10.1016/j.optmat.2020.110272

Botchway, Cecil H., Tia, Richard, Adei, Evans, O'Malley, Alexander J., Dzade, Nelson Y.

, Hernandez-Tamargo, Carlos and de Leeuw, Nora H.

2020. Influence of topology and brønsted acid site presence on methanol diffusion in zeolites beta and MFI. Catalysts 10 (11) , 1342. 10.3390/catal10111342

Yashwanth, H.J., Rondiya, Sachin R., Dzade, Nelson Y.

, Dhole, S.D., Phase, D.M. and Hareesh, K. 2020. Enhanced photocatalytic activity of N, P, co-doped carbon quantum dots: an insight from experimental and computational approach. Vacuum 180 , 109589. 10.1016/j.vacuum.2020.109589

Dzade, Nelson 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. 10.3390/catal10101217

Oropeza, Freddy E., Dzade, Nelson Y.

, Pons-Martí, Amalia, Yang, Zhenni, Zhang, Kelvin H. L., de Leeuw, Nora H.

, Hensen, Emiel J. M. and Hofmann, Jan P. 2020. Electronic structure and interface energetics of CuBi2O4 photoelectrodes. Journal of Physical Chemistry C 124 (41) , pp. 22416-22425. 10.1021/acs.jpcc.0c08455

Rondiya, Sachin R., Karbhal, Indrapal, Jadhav, Chandradip D., Nasane, Mamta P., Davies, Thomas E., Shelke, Manjusha V., Jadkar, Sandesh R., Chavan, Padmakar G. and Dzade, Nelson Y.

2020. Uncovering the origin of enhanced field emission properties of rGO–MnO2 heterostructures: a synergistic experimental and computational investigation. RSC Advances 10 (43) , pp. 25988-25998. 10.1039/D0RA03360J

Wu, Longfei, Dzade, Nelson Y.

, Chen, Ning, van Dijk, Bas, Balasubramanyam, Shashank, Sharma, Akhil, Gao, Lu, Hetterscheid, Dennis G. H., Hensen, Emiel J. M., Bol, Ageeth A., De Leeuw, Nora H. and Hofmann, Jan P. 2020. Cu electrodeposition on nanostructured MoS2 and WS2 and implications for HER active site determination. Journal of The Electrochemical Society 167 (11) , 116517. 10.1149/1945-7111/aba5d8

Kamble, Mahesh M., Rondiya, Sachin R., Bade, Bharat R., Kore, Kiran B., Nasane, Mamta P., Dzade, Nelson Y.

, Funde, Adinath M. and Jadkar, Sandesh R. 2020. Optical, structural and morphological study of CdS nanoparticles: Role of sulphur source. Nanomaterials and Energy 9 (1) 10.1680/jnaen.19.00041

Rondiya, Sachin R., Jadhav, Yogesh, Dzade, Nelson Y.

, Ahammed, Raihan, Goswami, Tanmay, De Sarkar, Abir, Jadkar, Sandesh, Haram, Santosh and Ghosh, Hirendra N. 2020. Experimental and theoretical study into interface structure and band alignment of the Cu2Zn1–xCdxSnS4 heterointerface for photovoltaic applications. ACS Applied Energy Materials 3 (6) , pp. 5153-5162. 10.1021/acsaem.9b02314

Mandlik, Nandkumar T., Rondiya, Sachin R., Dzade, Nelson Y.

, Kulkarni, M.S., Sahare, P.D., Bhatt, B.C. and 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. 10.1016/j.jlumin.2020.117051

Baviskar, Prashant K., Rondiya, Sachin R., Patil, Girish P., Sankapal, Babasaheb R., Pathan, Habib M., Chavan, Padmakar G. and Dzade, Nelson Y.

2020. ZnO/CuSCN nano-heterostructure as a highly efficient field emitter: a combined experimental and theoretical investigation. ACS Omega 5 (12) , pp. 6715-6724. 10.1021/acsomega.0c00006

Cross, Russell W. and Dzade, Nelson Y.

2020. First-principles mechanistic insights into the hydrogen evolution reaction on Ni2P electrocatalyst in alkaline medium. Catalysts 10 (3) , 307. 10.3390/catal10030307

Amakali, Theopolina, Daniel, Likius. S., Uahengo, Veikko, Dzade, Nelson Y.

and de Leeuw, Nora H.

2020. Structural and optical properties of ZnO thin films prepared by molecular precursor and sol-gel methods. Crystals 10 (2) , -. 10.3390/cryst10020132

Rondiya, Sachin R., Jadhav, Chandradip D., Chavan, Padmakar G. and Dzade, Nelson Y.

2020. Enhanced field emission properties of Au/SnSe nano-heterostructure: a combined experimental and theoretical investigation. Scientific Reports 10 , 2358. 10.1038/s41598-020-58840-8

Eya, Henry Igwebuike, Ntsoenzok, Esidor and Dzade, Nelson 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. 10.3390/ma13040978

Dzade, Nelson Y.

2020. First-principles insights into the interface chemistry between 4-Aminothiophenol and Zinc Phosphide (Zn3P2) nanoparticles. ACS Omega 5 (2) 10.1021/acsomega.9b02736

Dzade, Nelson Y.

2020. Unravelling the early oxidation mechanism of zinc phosphide (Zn3P2) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation. Physical Chemistry Chemical Physics 22 (3) 10.1039/C9CP03902C

King, Helen E., Salisbury, Alistair, Huijsmans, Jasper, Dzade, Nelson Y.

and Plümper, Oliver 2019. Influence of inorganic solution components on lithium carbonate crystal growth. Crystal Growth and Design 19 (12) , pp. 6994-7006. 10.1021/acs.cgd.9b00782

Rondiya, Sachin, Jadhav, Yogesh, Nasane, Mamta, Jadkar, Sandesh and Dzade, Nelson Y.

2019. Interface structure and band alignment of CZTS/CdS heterojunction: An experimental and first-principles DFT investigation. Materials 12 (24) , 4040. 10.3390/ma12244040

Wu, Longfei, Longo, Alessandro, Dzade, Nelson Y.

, Sharma, Akhil, Hendrix, Marco M. R. M., Bol, Ageeth A., De Leeuw, Nora H.

, Hensen, Emiel J. M. and Hofmann, Jan Philipp 2019. The origin of high activity of amorphous MoS2 in the hydrogen evolution reaction. ChemSusChem 12 (19) , pp. 4383-4389. 10.1002/cssc.201901811

Bade, Bharat R., Rondiya, Sachin, Bhopale, Somnath R., Dzade, Nelson Y.

, Kamble, Mahesh M., Rokade, Avinash, Nasane, Mamta P., More, Mahendra A., Jadkar, Sandesh R. and Funde, Adinath M. 2019. Investigation of growth mechanism for highly oriented TiO2 nanorods: the role of reaction time and annealing temperature. SN Applied Sciences 1 (9) , 1073. 10.1007/s42452-019-0978-2

Jossou, Ericmoore, Malakkal, Linu, Dzade, Nelson

, Claisse, Antoine, Szpunar, Barbara and Szpunar, Jerzy 2019. DFT + U study of the adsorption and dissociation of water on clean, defective, and oxygen-covered U3Si2{001}, {110}, and {111} surfaces. Journal of Physical Chemistry C 123 (32) , pp. 19453-19467. 10.1021/acs.jpcc.9b03076

Wu, Longfei, Dzade, Nelson Y.

, Yu, Miao, Mezari, Brahim, van Hoof, Arno J. F., Friedrich, Heiner, de Leeuw, Nora H.

, Hensen, Emiel J. M. and Hofmann, Jan P. 2019. Unraveling the role of lithium in enhancing the hydrogen evolution activity of MoS2: intercalation versus adsorption. ACS Energy Letters 4 (7) , pp. 1733-1740. 10.1021/acsenergylett.9b00945

Živković, Aleksandar

, Farkas, Barbara, Uahengo, Veikko, De Leeuw, Nora H

and Dzade, Nelson 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) , -. 10.1088/1361-648X/ab111c

Menkah, Elliot S., Dzade, Nelson Y.

, Tia, Richard, Adei, Evans and de Leeuw, Nora 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 , pp. 1014-1024. 10.1016/j.apsusc.2019.02.128

Wu, Longfei, van Hoof, Arno J. F., Dzade, Nelson Y.

, Gao, Lu, Richard, Marie-Ingrid, Friedrich, Heiner, De Leeuw, Nora H.

, Hensen, Emiel J. M. and Hofmann, Jan P. 2019. Enhancing the electrocatalytic activity of 2H-WS2 for hydrogen evolution via defect engineering. Physical Chemistry Chemical Physics 21 (11) , pp. 6071-6079. 10.1039/C9CP00722A

Aniagyei, Albert, Dzade, Nelson Y.

, Tia, Richard, Adei, Evans, Catlow, C. R. A.

and de Leeuw, Nora H.

2018. Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells. Physical Chemistry Chemical Physics 20 (45) , p. 28685. 10.1039/C8CP02137F

Dzade, Nelson Y.

and de Leeuw, Nora H.

2018. Density functional theory characterization of the structures of H3AsO3 and H3AsO4 adsorption complexes on ferrihydrite. Environmental Science: Processes and Impacts 20 (6) , pp. 977-987. 10.1039/C7EM00608J

Santos-Carballal, David

, Roldan Martinez, Alberto

, Dzade, Nelson Y.

and De Leeuw, Nora 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. 10.1098/rsta.2017.0065

Jossou, Ericmoore, Eduok, Ubong, Dzade, Nelson Y.

, Szpunar, Barbara and Szpunar, Jerzy A. 2018. Oxidation behaviour of U3Si2: an experimental and first principles investigation. Physical Chemistry Chemical Physics 20 (7) , pp. 4708-4720. 10.1039/C7CP07154J

Dzade, Nelson

and De Leeuw, Nora H.

2018. Adsorption and desulfurization mechanism of thiophene on layered FeS (001), (011) and (111) surfaces: A DFT-D2 study. Journal of Physical Chemistry C 122 (1) , pp. 359-370. 10.1021/acs.jpcc.7b08711

Dzade, Nelson Y.

and de Leeuw, Nora H.

2017. Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2). Physical Chemistry Chemical Physics 19 (40) , pp. 27478-27488. 10.1039/C7CP04413E

Kwawu, Caroline R., Tia, Richard, Adei, Evans, Dzade, Nelson Y.

, Catlow, Charles Richard A.

and De Leeuw, Nora

2017. CO2 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) , pp. 19478-19486. 10.1039/C7CP03466K

Dzade, Nelson Y.

, Roldan Martinez, Alberto

and De Leeuw, Nora H.

2017. Structures and properties of As(OH)3 adsorption complexes on hydrated mackinawite (FeS) surfaces: A DFT-D2 study. Environmental Science & Technology 51 (6) , pp. 3461-3470. 10.1021/acs.est.7b00107

Wu, Longfei, Dzade, Nelson Y.

, Gao, Lu, Scanlon, David O., Öztürk, Zafer, Hollingsworth, Nathan, Weckhuysen, Bert M., Hensen, Emiel J. M., de Leeuw, Nora H.

and Hofmann, Jan P. 2016. Enhanced photoresponse of FeS2 films: the role of marcasite-pyrite phase junctions. Advanced Materials 28 (43) , pp. 9602-9607. 10.1002/adma.201602222

Dzade, Nelson

, Roldan Martinez, Alberto

and De Leeuw, Nora

2016. DFT-D2 Study of the Adsorption and Dissociation of Water on Clean and Oxygen-Covered {001} and {011} Surfaces of Mackinawite (FeS). Journal of Physical Chemistry C 120 (38) , pp. 21441-21450. 10.1021/acs.jpcc.6b06122

Dzade, Nelson

, Roldan Martinez, Alberto

and De Leeuw, Nora

2016. Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study. Physical Chemistry Chemical Physics 18 (47) , pp. 32007-32020. 10.1039/C6CP05913A

Dzade, Nelson

, Roldan Martinez, Alberto

and de Leeuw, Nora

2016. DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS). Journal of Chemical Physics 144 (17) , 174704. 10.1063/1.4947588

Awuah, Joel B., Dzade, Nelson

, Tia, Richard, Adei, Evans, Kwakye-Awuah, Bright, Catlow, Charles Richard

and de Leeuw, Nora

2016. A density functional theory study of arsenic immobilization by the Al(iii)-modified zeolite clinoptilolite. Physical Chemistry Chemical Physics 18 (16) , pp. 11297-11305. 10.1039/C6CP00190D

Dzade, Nelson Y.

, Roldan Martinez, Alberto

and de Leeuw, Nora H.

2015. Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): a dispersion-corrected DFT study. Journal of Chemical Physics 143 (9) , 94703. 10.1063/1.4929470

Dzade, N. Y.

, Roldan, A. and de Leeuw, N. H.

2014. The surface chemistry of NOx on mackinawite (FeS) surfaces: a DFT-D2 study. Physical Chemistry Chemical Physics 16 (29) , pp. 15444-15456. 10.1039/c4cp01138d

Tafreshi, Saeedeh S., Roldan Martinez, Alberto

, Dzade, Nelson

and de Leeuw, Nora H.

2014. Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study. Surface Science 622 , pp. 1-8. 10.1016/j.susc.2013.11.013

Dzade, Nelson

, Roldan Martinez, Alberto

and de Leeuw, Nora

2014. A density functional theory study of the adsorption of benzene on hematite (α-Fe2O3) surfaces. Minerals 4 (1) , pp. 89-115. 10.3390/min4010089

Dzade, Nelson Y.

, Roldan Martinez, Alberto

and De Leeuw, Nora H.

2013. Adsorption of methylamine on mackinawite (FES) surfaces: A density functional theory study. The Journal of Chemical Physics 139 (12) , 124708. 10.1063/1.4822040

Dzade, Nelson Y.

, Obodo, Kingsley O., Adjokatse, Sampson K., Ashu, Akosa C., Amankwah, Emmanuel, Atiso, Clement D., Bello, Abdulhakeem A., Igumbor, Emmanuel, Nzabarinda, Stany B., Obodo, Joshua T., Ogbuu, Anthony O., Femi, Olu Emmanuel, Udeigwe, Josephine O. and Waghmare, Umesh V. 2010. Silicene and transition metal based materials: prediction of a two-dimensional piezomagnet. Journal of Physics: Condensed Matter 22 (37) , 375502. 10.1088/0953-8984/22/37/375502

This list was generated on Sat Nov 8 11:55:37 2025 GMT.