116. DFT Insights into the Adsorption Mechanisms of Lithium Polysulfides on Ni2P(0001) Surface for Lithium-Sulfur Batteries

Journal: Applied Surface Science 659 (2024) 159847

Authors: Ricardo Amaral and Nelson Y. Dzade*

Link: https://doi.org/10.1016/j.apsusc.2024.159847 

115. Novel Au/Cu2NiSnS4 Nano-Heterostructure: Synthesis, Structure, Heterojunction Band Offset and Alignment, and Interfacial Charge Transfer Dynamics

Journal: ACS Appl. Mater. Interfaces 2024

Authors: Yogesh A. Jadhav, Ganesh K. Rahane, Tanmay Goswami, Kusuma Jagadish, Kalyani Chordiya, Anurag Roy, Tushar Debnath, Sagar B. Jathar, Rupesh Devan, Mousumi Upadhyay Kahaly, Sachin R. Rondiya, Hirendra N. Ghosh, and Nelson Y. Dzade*

Link: https://doi.org/10.1021/acsami.3c17081

114. Unraveling the origin of the high photocatalytic properties of earth-abundant TiO2/FeS2 heterojunctions: insights from first-principles density functional theory

Journal: Phys. Chem. Chem. Phys., 2024,26, 12869-12879

Authors: Oluwayomi F. Awe, Henry I. Eya, Ricardo Amaral, Nikhil Komalla, Pascal Nbelayim, and Nelson Y. Dzade*

Link: https://doi.org/10.1039/D3CP04453J

113. Optimizing flotation separation of fluorapatite from Florida waste clay using a multiscale approach

Journal: Applied Surface Science 662 (2024) 16006

Authors: Eskanlou, Barbara J. Arnold, Yann Foucaud, Michael Badawi, and Nelson Y. Dzade

Link: https://doi.org/10.1016/j.apsusc.2024.160067

112. Fabrication of ZnO Scaffolded CdS Nanostructured Photoanodes with Enhanced Photoelectrochemical Water Splitting Activity under Visible Light

Journal: Langmuir 2024, 40, 13, 6884–6897

Authors: Avinash Rokade, Ganesh K. Rahane, Aleksandar Živković, Swati N. Rahane, Hemant S. Tarkas, K. Hareesh, Nora H. de Leeuw, Shrikrishna Dattatraya Sartale, Nelson Y. Dzade, Sandesh R. Jadkar, and Sachin R. Rondiya

Link: https://doi.org/10.1021/acs.langmuir.3c03817

111. Mechanistic insights into the adsorption and dissociation of nitrogen oxides on nickel phosphide (Ni2P) catalysts

Journal: Materials Today Communications 38, 107824, (2024)

Authors: Ricardo Amaral, Nelson Y. Dzade

Link: https://doi.org/10.1016/j.mtcomm.2023.107824 

110. Synthesis and Interface Engineering in Heterojunctions of Tin-Selenide-Based Nanostructures for Photoelectrochemical Water Splitting

Journal: ACS Appl. Nano Mater. 2024, 7, 2, 1986– 1999

Authors: Sunil V Barma, Sagar B Jathar, Yi-Teng Huang, Yogesh A Jadhav, Ganesh K Rahane, Avinash V Rokade, Mamta P Nasane, Swati N Rahane, Russell W Cross, Mahesh P Suryawanshi, Sae Byeok Jo, Robert LZ Hoye, Sandesh R Jadkar, Nelson Y Dzade, Sachin R Rondiya

Link: https://doi.org/10.1021/acsanm.3c05202

109. Bilayered graded phase homojunction FA0.15MA0.85PbI3-based organic-inorganic hybrid perovskite solar cells crossing 22 % efficiency

Journal: Progress in Solid State Chemistry (2024)

Authors: Jyoti V. Patil, Sawanta S. Mali, Sachin R. Rondiya, Nelson Y. Dzade, Chang Kook Hong

Link: https://doi.org/10.1016/j.progsolidstchem.2023.100437

108 Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte

Journal of Molecular Graphics and Modelling 127, 108667 (2024)

Authors: Nkechi E. Offia-Kalu, Simeon C. Nwanonenyi, Bello Abdulhakeem, Nelson Y. Dzade, Peter A. Onwalu

Link: https://doi.org/10.1016/j.jmgm.2023.108667

107. Heterojunction of Semi-conductive MoS2 Nanoparticles/Metallic CoS2 Nanotubes as an Efficient Multifunctional Catalyst for Urea-Water Electrolysis

Journal: Applied Catalysis B: Environmental, 2023, 123295

Authors: Thi Luu Luyen Doan, Dinh Chuong Nguyen, Kyoungin Kang, Anusha Ponnusamy, Henry I. Eya, Nelson Y. Dzade*, Cheol Sang Kim, Chan Hee Park

Link: https://doi.org/10.1016/j.apcatb.2023.123295 

106. Interfacial Band Offset Engineering with Barium-doping Towards Enhanced Performance of all Inorganic CsPbI2Br Perovskite Solar Cells     

Journal: Phys. Chem. Chem. Phys., 2023, Accepted Manuscript 

Authors: Sachin R. Rondiya,  Sawanta Mali,   Anurag Roy,   Gajendra Kumar Inwati,   Ganesh K. Rahane,   Yogesh A. Jadhav,   Sunil Suresh,   Tushar Debnath,   Chang Kook Hong  and  Nelson Y Dzade* 

Link: https://doi.org/10.1039/D3CP02935B  

105. Phase-heterojunction all-inorganic perovskite solar cells surpassing 21.5% efficiency

Journal: Nature Energy  (2023) 1-13

Sawanta S Mali, Jyoti V Patil, Jiang-Yang Shao, Yu-Wu Zhong, Sachin R Rondiya, Nelson Y. Dzade, Chang Kook Hong

Link: https://www.nature.com/articles/s41560-023-01310-y 

104. Density Functional Theory Insights the Structural, Electronic, Optical, Surface and Band Alignment Properties of BaZrS3 Chalcogenide Perovskite for Photovoltaics 

Journal: ACS Applied Energy Materials, (2023)  6, 5729–5738 

Authors: Eya, H.I. & Dzade, N.Y.*

Link: https://doi.org/10.1021/acsaem.3c00103 

103. Ruthenium Engineered A2B2O6-Hybrid Columbite Ferrite for Bifunctional pH-Universal Water Splitting

Journal: Advanced Energy Materials, 2023, 2300174

Authors: P.M. Bacirhonde, A.Y. Mohamed, B. Han, D.-Y. Cho, S. Devendra, J.-W. Choi, C.-R. Lim, E.O. Afranie, K.-H. Baik, K. Kang, S. Lee, E.-S. Jeong, N. Komalla, N. Y. Dzade, C.H. Park, C.S. Kim

Link: https://doi.org/10.1002/aenm.202300174 

102. First-principles insights into sulfur oxides (SO2 and SO3) adsorption and dissociation on layered iron sulfide (FeS) catalyst

Journal: Materials Today Communications 34, (2023), 105452 

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

Link: https://doi.org/10.1016/j.mtcomm.2023.105452 

101: Hierarchical 2D MnO2@1D mesoporous NiTiO3 core-shell hybrid structures for high-performance supercapattery electrodes: Theoretical and experimental investigations

Journal: Journal of Electroanalytical Chemistry, 936 (2023) 117359

Authors: Narasimharao Kitchamsetti, Manopriya Samtham, Diwaka Singh, Ekta Choudhary, Sachin R. Rondiya, Yuan-Ron Ma, Russell W. Cross, Nelson Y. Dzade, Rupesh S. Devan. 

Link: https://doi.org/10.1016/j.jelechem.2023.117359

100. Lead-Free Solid State Mechanochemical Synthesis of Cs2NaBi1–xFexCl6 Double Perovskite: Reduces Band Gap and Enhances Optical Properties. 

Journal: Inorganic Chemistry, (2023), 62, 12, 4861–4871

Authors: Rohini Udavant, Sachin Thawarkar, Sachin Rondiya, Ankita Shelke, Rahul Aher, Thalasseril G. Ajithkumar, Russell W. Cross, Nelson Y. Dzade, Sandesh Jadkar.

Link: https://doi.org/10.1021/acs.inorgchem.2c04149

99. Synergy between nitrogen, phosphorus co-doped carbon quantum dots and ZnO nanorods for enhanced hydrogen production

Journal: Journal of Alloys and Compounds 937 (2023) 168397

Authors: H.J. Yashwanth, Sachin R. Rondiya, Henry I. Eya, Nelson Y. Dzade, Deodatta M. Phase, Sanjay D. Dhole, K. Hareesh

Link: https://doi.org/10.1016/j.jallcom.2022.168397

98. 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

Journal: Molecules (2023), 28, 659.

Authors:  Sejie, F.P., Oyetunji, O.A., Darkwa, J., Beas, I.N., Makhubela, B.C.E., Dzade, N.Y.,  de Leeuw, N.H. “

Link: https://doi.org/10.3390/molecules28020659. 

97. Regulated electrochemical performance of manganese oxide cathode for potassium-ion batteries: A combined experimental and first-principles density functional theory (DFT) investigation

Journal: Journal of Colloid and Interface Science, (2023) 633 886–896

Authors: Bidhan Pandit, Sachin R. Rondiya, Shoyebmohamad F. Shaikh, Mohd Ubaidullah, Ricardo Amaral, Nelson Y. Dzade, Emad S. Goda, Abu H. S. Rana, Harjot Singh Gill, Tokeer Ahmad

Link: https://doi.org/10.1016/j.jcis.2022.11.070

96. Rationally designed NiS2-MnS/MoS2 hybridized 3D hollow N-Gr microsphere framework-modified celgard separator for highly efficient Li-S batteries.

Journal: Applied Catalysis B: Environmental (2022), 319 121934. 

Authors: Doan, T. L. L., Nguyen, D. C., Amaral, R., Dzade, N. Y., Kim, C. S., Park, C. H.

Link: https://doi.org/10.1016/j.apcatb.2022.121934

95. A Potential Peanut Shell Feedstock Pyrolyzed Biochar and Iron-Modified Peanut Shell Biochars for Heavy Metal Fixation in Acid Mine Drainage

Journal: ACS Earth Space Chem. (2022), 6, 11, 2651–2665

Authors: Patrick M. Bacirhonde, Nelson Y. Dzade, Henry I. Eya, Cheol Sang Kim, and Chan Hee Park

Link: https://doi.org/10.1021/acsearthspacechem.2c00185

94. Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C–H Bond Activation by the Schottky Vacancy

Journal: ACS Earth Space Chem. (2022), 6, 8, 2009–2023 

Authors: Dario Campisi, Thanja Lamberts, Nelson Y. Dzade, Rocco Martinazzo, Inge Loes ten Kate, and Alexander G. G. M. Tielens. 

Link: https://doi.org/10.1021/acsearthspacechem.2c00084  

93. Improved Photocatalytic Activity of TiO2 Nanoparticles through Nitrogen and Phosphorus Co-doped Carbon Quantum Dots: An Experimental and Theoretical Study. 

Journal: Phys. Chem. Chem. Phys., (2022), 24, 15271-15279. Editor’s Choice 2022 PCCP HOT Articles

Authors: H. J. Yashwanth, Sachin R. Rondiya, Nelson Y. Dzade, Robert L. Z. Hoye, Ram J. Choudhary, Deodatta M. Phase, Sanjay D. Dhole; K. Hareesh

Link: https://doi.org/10.1039/D2CP01405J

92. Facile Green Synthesis of Magnesium Oxide Nanoparticles using Tea (Camellia Sinensis) Extract for Efficient Photocatalytic Degradation of Methylene Blue Dye

Journal: Environmental Technology & Innovation (2022), 28, 102746.

Authors: Kumar, S.A.; Jarvin, M.; Inbanathan, S.S.R.; Umar, A.; Lalla, N.P.; Dzade, N.Y.; Algadi, H.; Rahman, Q. I.; Baskoutas, S.

Link: https://doi.org/10.1016/j.eti.2022.102746

91. Terbium-Doped and Dual-Passivated γ-CsPb(I1−xBrx )3 Inorganic Perovskite Solar Cells with Improved Air Thermal Stability and High Efficiency.

Journal: Advanced Materials, (2022) 34, 2203204.

Authors: Sawanta S. Mali, Jyoti V. Patil, Sachin R. Rondiya, Nelson Y. Dzade, Mohammad Khaja Nazeeruddin, Pramod S. Patil, Chang Kook Hong. 

Link: https://doi.org/10.1002/adma.202203204

90. Atomic Dispersion of Rh on Interconnected Mo2C Nanosheet Network Intimately Embedded in 3D NixMoOy Nanorod Arrays for pH-Universal Hydrogen Evolution

Journal: Energy & Environmental Materials, (2022), 0,1–15

Authors: Thi Luu Luyen Doan, Dinh Chuong Nguyen, Patrick M. Bacirhonde, Ahmed S. Yasin, Abdelrahman I. Rezk, Nelson Y. Dzade, Cheol Sang Kim, Chan Hee Park

Link: https://doi.org/10.1002/eem2.12407

89. Reduction of Transition-Metal Columbite-Tantalite as a Highly Efficient Electrocatalyst for Water Splitting

Journal: ACS Appl. Mater. Interfaces (2022), 14, 13, 15090–15102

Authors: Patrick M. Bacirhonde, Nelson Y. Dzade, Carmen Chalony, Jeesoo Park, Emmanuel O. Afranie, Sunny Lee, Do-Hwan Kim, Chan Hee Park, Cheol Sang Kim. 

Link: https://doi.org/10.1021/acsami.1c21742

88. First-Principles DFT Insights into the Stabilization of Zinc Diphosphide (ZnP2) Nanocrystals via Surface Functionalization by 4-Aminothiophenol for Photovoltaic Applications

Journal: ACS Appl. Energy Mater. (2022), 5, 2318–2328

Authors: Barbara Farkaš, Aleksandar Živković, Veikko Uahengo, Nelson Y. Dzade* and Nora H. de Leeuw

Link: https://doi.org/10.1021/acsaem.1c03804

87. Volumetric, Acoustic and IR Properties of Binary Mixtures (1, 2-Diaminopropane + methyl-, ethyl-, n-propyl- and n-butyl acetates: a Combined Experimental and First-principles Investigation

Journal: Journal of Molecular Liquids (2022), 347, 118279 

Authors: Deepak Parmar, Cecil H. Botchway, Nelson Y. Dzade, Kavitha Kumari, Sanjeev Maken, Manju Rani, Naveen Kumar.

Link: https://doi.org/10.1016/j.molliq.2021.118279

86. Insights from density functional theory calculations into the effects of the adsorption and dissociation of water on the surface properties of zinc diphosphide (ZnP2) nanocrystals

Journal: Phys. Chem. Chem. Phys., (2021), 23, 26482-26493

Authors: Barbara Farkaš, Aleksandar Živković, Veikko Uahengo, Nelson Y. Dzade* and Nora H. de Leeuw

Link: https://doi.org/10.1039/D1CP02784K

85. Rotated Domains in Selective Area Epitaxy Grown Zn3P2: Formation Mechanism and Functionality

Journal: Nanoscale, (2021), 13, 18441-18450 

Authors: Maria Chiara Spadaro, Simon Escobar Steinvall, Nelson Y. Dzade, Sara Marti-Sanchez, Pol Torres-Vila, Elias Z. Stutz, Mahdi Zamani, Rajrupa Paul, Jean-Baptiste Leran, Anna Fontcuberta i Morral, Jordi Arbiol.

Link: https://doi.org/10.1039/D1NR06190A 

84. Enhanced Performance of Perovskite Solar Cells via Reactive Post-Treatment Process Utilizing Guanidine Acetate as Interface Modifier

Journal: Sol. RRL (2021), 5, 2100547

Authors: Pramila Patil; Dilpreet Mann; Sachin Rondiya; Nelson Y. Dzade; Sung-Nam Kwon; Seok-In Na. 

Link: https://doi.org/10.1002/solr.202100547 

83. Vanadium Telluride Nanoparticles on MWCNTs Prepared by Successive Ionic Layer Adsorption and Reaction for Solid-state Supercapacitor

Journal: Chemical Engineering Journal 429 (2022) 132505 

Authors: Bidhan Pandit; Sachin R. Rondiya; Russell W. Cross; Nelson Y. Dzade, Babasaheb R. Sankapal.

Link: https://doi.org/10.1016/j.cej.2021.132505

82. Combined Electrochemical and DFT Investigations of Iron Selenide: A Mechanically Bendable Solid-state Symmetric Supercapacitor 

Journal: Sustainable Energy Fuels, (2021), 5, 5001-5012

Authors: Bidhan Pandit, Sachin R. Rondiya, Shyamal Shegokar, Lakshmana K. Bommineedi, Russell William Cross, Nelson Y. Dzade and Babasaheb R. Sankapal. 

Link: https://doi.org/10.1039/D1SE00074H

81. Highly Active Methanol Oxidation Electrocatalyst based on 2D-NiO Porous Nanosheets: A Combined Computational and Experimental Study.

Journal: Electrochemical Acta (2021), 394, 139143

Authors: Zhiyong Jia; Sachin R. Rondiya; Russell W. Cross; Chuang Zhang; Nelson Y. Dzade; Cheng Wang.

Link: https://doi.org/10.1016/j.electacta.2021.139143

80. Structural and Electronic Properties of CuxOy (Paramelaconite): The Role of Native Impurities

Journal: Pure and Applied Chemistry, (2021), 93, 1229-1244

Authors: Aleksandar Zivkovič, Jacobina Sheehama, Michael E. A. Warwick, Daniel R. Jones, Claire Mitchel, Daniel Likius, Veikko Uahengo, Nelson Y. Dzade, Sankar Meenakshisundaram, Charles W. Dunnill, and Nora H. de Leeuw. 

Link: https://doi.org/10.1515/pac-2021-0114

79. Solution-Processed A-Substituted CZTS Nanocrystals for Sensitized Liquid Junction Solar Cells

Journal: Journal of Alloys and Compounds 890 (2021) 161575 

Authors: Sachin R. Rondiya, Yogesh A. Jadhav, Aleksandar Živković, Sagar B. Jathar, Ganesh K. Rahane, Russell W. Cross, Avinash V. Rokade, Rupesh S. Devan, Sadhu Kolekar, Robert L. Z. Hoye, Hirendra N. Ghosh, Nora H. de Leeuw, Sandesh R. Jadkar, Nelson Y. Dzade*.

Link: https://doi.org/10.1016/j.jallcom.2021.161575

78. Indium-doped ZnO as Efficient Photosensitive Material for Sunlight-driven Hydrogen Generation and DSSC Applications: Integrated Experimental and Computational Approach

Journal: Journal of Solid State Electrochemistry (2021), 25, 2279–2292

Authors: Ratna Chauhan, Manish Shinde, Yogesh Sethi, Yogesh Waghadkar, Sachin R Rondiya, Nelson Y. Dzade, Suresh Gosavi, Mohd Muddassir

Link: https://link.springer.com/article/10.1007/s10008-021-04999-7 

77. Theoretical Insights into the Hydrogen Evolution Reaction on the Ni3N Electrocatalyst

Journal: Catalysts (2021), 11(6), 716 

 Authors: Russell W. Cross, Sachin R Rondiya, Nelson Y. Dzade*

Link: https://doi.org/10.3390/catal11060716  

76. An Interlinked Computational–Experimental Investigation into SnS Nanoflakes for Field Emission Applications

Journal: New J. Chem., 2021, 45, 11768-11779 

Authors: Mamta P. Nasane, Sachin R. Rondiya, Chandradip D. Jadhav,   Ganesh R. Rahane, Russell W. Cross,b   Sagar Jathar,   Yogesh Jadhav,   Sunil Barma,   Dhanaraj Nilegave,   Vijaya Jadkar,   Avinash Rokade,   Adinath Funde, Padmakar G. Chavan,  Robert L. Z. Hoye, Nelson Y. Dzade* and  Sandesh Jadkar

Link: https://doi.org/10.1039/D1NJ00902H

75. Revealing the Electronic Structure, Heterojunction Band Offset and Alignment of Cu2ZnGeSe4: A Combined Experimental and Computational Study Towards Photovoltaic Applications

Journal: Phys. Chem. Chem. Phys., (2021), 23, 9553-9560 

Authors: Sachin R. Rondiya, Dilara Gokcen Buldu, Guy Brammertz, Yogesh A. Jadhav, Russell W. Cross, Hirendra N. Ghosh, Thomas E. Davies, Sandesh R. Jadkar, Nelson Y. Dzade*, Bart Vermang. 

Link: https://doi.org/10.1039/D0CP06143C

74. Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method

Journal: J. Phys. Chem. A (2021), 125, 2770–2781

Authors: Dario Campisi, Thanja Lamberts, Nelson Y. Dzade, Rocco Martinazzo, Inge Loes ten Kate, and Alexander G. G. M. Tielens. 

Link: https://doi.org/10.1021/acs.jpca.1c02326

73. Highly Efficient Field Emission Properties of Vertically Aligned 2D CuSe Nanosheets: an Experimental and Theoretical Investigation 

Journal: Journal of Alloys and Compounds, 2021, 85, 159987 

Authors: Chandradip D. Jadhav, Sachin R. Rondiya, Reshma C. Hambire, Devshri R. Baviskar,  Russell W. Cross, Nelson Y. Dzade, Padmakar G. Chavan.

Link: https://doi.org/10.1016/j.jallcom.2021.159987

72. Photocatalytic Behavior of Ba(Sb/Ta)2O6 Perovskite for Reduction of Organic Pollutants: Experimental and DFT Correlation

Journal: Journal of the Taiwan Institute of Chemical Engineers, 2021, 122,  201-209

Authors: M. S. Patil, N. Kitchamsetti, S. R. Mulani, S. R. Rondiya, R. W. Cross, N. Y. Dzade, P. S. Patil, Y.-R. Ma, R. S. Devan. 

Link: https://doi.org/10.1016/j.jtice.2021.04.032 

71. Polymer-Wrapped Reduced Graphene Oxide/Nickel-Cobalt Ferrite Nanocomposites as Tertiary Hybrid Supercapacitors: Insights from Experiment and Simulation.

Journal: Journal of Science: Advanced Materials and Devices, 2021, 6 291-301

Authors: B. H. Mamatha, Sachin R. Rondiya, M. G. Ashritha, Nelson Y. Dzade, S. D. Dhole, Jim Williams, K. Hareesh.

Link: https://doi.org/10.1016/j.jsamd.2021.03.001

70. Ternary Cu2SnS3: Synthesis, Tructure, Photoelectrochemical Activity, and Heterojunction Band Offset and Alignment

Journal: ACS Chemistry of Materials,  2021, 33, 6, 1983–1993 

Authors: Sagar B. Jathar, Sachin R. Rondiya, Yogesh A. Jadhav, Dhanaraj S. Nilegave, Russell W. Cross, Sunil V. Barma, Mamta P. Nasane, Shankar A. Gaware, Bharat R. Bade, Sandesh R. Jadkar, Adinath M. Funde, Nelson Y. Dzade*. 

Link: https://doi.org/10.1021/acs.chemmater.0c03223

69. Structural and Optical Properties of Ionic Liquid-based Hybrid Perovskite: A Combined Experimental and Theoretical Investigation 

Journal: Functional Materials Letters, 14, (2021) 2150008 

Authors: Sachin Thawarkar, Sachin R. Rondiya, Prem Jyoti Singh Rana, Ramanujan Narayan, Nelson Y. Dzade, Surya Prakash Singh.

Link: https://doi.org/10.1142/S1793604721500089 

68. High Stability and Long Cycle Life of Rechargeable Sodium-Ion Battery using Manganese Oxide Cathode: A Combined Density Functional Theory (DFT) and Experimental Study 

Journal: ACS Applied Materials & Interfaces, 13, 11433–11441 (2021)

Authors: Bidhan Pandit, Sachin R. Rondiya, Nelson Y. Dzade, Shoyebmohamad F. Shaikh, Nitish Kumar, Emad S. Goda, Abdullah A. Al-Kahtani, Rajaram S. Mane, Sanjay Mathur, Rahul R. Salunkhed.

Link: https://doi.org/10.1021/acsami.0c21081

67. First-principles Insights into the Electronic Structure, Band Alignment, and Optical Properties of Cu2SrSnS4: An Earth-Abundant Material for Photovoltaics

Journal: Scientific Reports, 1, 4755 (2021).

Author: Nelson Y. Dzade*

Link: https://doi.org/10.1038/s41598-021-84037-8

66. Experimental and Theoretical Investigation on Structural and Optoelectronic Properties of Fe-Doped Lead-Free Cs2AgBiX6 Double Perovskite

Journal: Chem. Eur. J. 2021, 27 ,1–11 .

Authors: Sachin Thawarkar, Sachin R. RondiyA, Nageshwar D. Khupse, Nelson Y. Dzade, Sandesh Jadkar.

Link: https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202004902

65. First-Principles Density Functional Theory Characterisation of the Adsorption Complexes of H3AsO3 on Cobalt Ferrite (Fe2CoO4) Surfaces.

Journal: Minerals, 11(2), 195 (2021).

Authors: Eloise Lewis and Nelson Y. Dzade*

Link: https://doi.org/10.3390/min11020195 

64. Structural, Electronic, and Optical Properties of Lead-Free Halide Double Perovskite Rb2AgBiI6: A Combined Experimental and DFT Study

Journal: ES Materials & Manufacturing, 2021, 12, 43-52.

Authors: Ajinkya Bhorde, Ravindra Waykar, Sachin R. Rondiya, Shruthi Nair, Ganesh Lonkar, Adinath Funde, Nelson Y. Dzade*, Sandesh Jadkar*

Link: https://www.espublisher.com/journals/articledetails/414

63. Field Emission Characteristics of Double Walled TiO2 Nanotubes

Journal: ES Materials & Manufacturing, 2021, 13, 76-81.

Authors: Girish P. Patil, Sachin R. Rondiya, Vivekanand S. Bagal, Sugam Shivhare, Russell W. Cross, Nelson Y. Dzade, Sandesh R. Jadkar, Padmakar. G. Chavan.

Link: http://www.espublisher.com/journals/articledetails/410

62. Activating the FeS (001) Surface for CO2 Adsorption and Reduction through the Formation of Sulfur Vacancies: A DFT-D3 Study

Journal: Catalysts, 11(1), 127 (2021).

Authors: Nelson Y. Dzade*, and Nora H. de Leeuw*.

Link: https://doi.org/10.3390/catal11010127

61. Identification of Photoexcited Electron Relaxation in a Cobalt Phosphide Modified Carbon Nitride Photocatalyst

Journal: ChemPhotoChem, 5, 1 –6 (2021).

Authors: Guang Xian Pei, Nelson Y. Dzade, Yue Zhang, Jan P. Hofmann, Nora H. de Leeuw, Bert M. Weckhuysen. 

Link: https://doi.org/10.1002/cptc.202000259

60. Experimental and Computational Studies of Sonochemical Assisted Anchoring of Carbon Quantum Dots on Reduced Graphene Oxide Sheets Towards the Photocatalytic Activity

Journal: Applied Surface Science, 545, 148962 (2021).

Authors: M.G. Ashritha, S.R. Rondiya, R. W. Cross, N. Y. Dzade, S. Dhole, D.V. Sunitha, K. Hareesh. 

Link: https://doi.org/10.1016/j.apsusc.2021.148962

59. Implementing Dopant-Free Hole Transporting Layers and Metal Incorporated CsPbI2Br for Stable All-Inorganic Perovskite Solar Cells

Journal: ACS Energy Letters 6, 778−788 (2021).

Authors: Sawanta S. Mali, Jyoti V. Patil, Pravin S. Shinde, Gustavo de Miguel, Sachin R. Rondiya, Nelson Y. Dzade, and Chang Kook Hong. 

Link: https://doi.org/10.1021/acsenergylett.0c02385

58. Experimental and DFT Correlations on the Photocatalytic Activities of NiO Nanobelts for Removal of Organic Pollutants

Journal: Journal of Alloys and Compounds, 855, 157337 (2021).

Authors: N. Kitchamsetti; M. S Ramteke; S. R. Rondiya, S. R. Mulani; M. S. Patil, R. W. Cross, N. Y. Dzade; R. Devan. 

Link: https://doi.org/10.1016/j.jallcom.2020.157337

57. Investigations of the Structural, Optoelectronic, and Band Alignment Properties of Cu2ZnSnS4 Nanocrystals: Prepared by Hot-Injection Method Towards Low-Cost Photovoltaic Applications

Journal: Journal of Alloys and Compounds, 854, 157093, (2021).

Authors: Bharat R. Bade, Sachin Rondiya, Yogesh A. Jadhav, Mahesh M. Kamble, Sunil V. Barma, Sandesh R Jadkar, Adinath M. Funde, Nelson Y. Dzade*. 

Link: https://doi.org/10.1016/j.jallcom.2020.157093

56. First-principles DFT Insights into the Adsorption of Hydrazine on Bimetallic β1-AB Catalyst: Implications for Direct Hydrazine Fuel Cells

Journal: Applied Surface Science, 536, 147648 (2021).

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

Link: https://doi.org/10.1016/j.apsusc.2020.147648

55. Photoelectrochemical Investigation on the Cadmium Sulfide (CdS) Thin Films Prepared using Spin Coating Technique

Journal: ES Materials & Manufacturing, 2020, 11, 57-64.

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

Link: http://www.espublisher.com/journals/articledetails/390

54. Hierarchically interconnected ZnO nanowires for low temperature operated reducing gas sensors: Experimental and DFT studies.

Journal: New J. Chem., 2021, 45, 1404-1414 

Authors: Parameshwar R. Chikate, Alfa Sharma, Sachin R. Rondiya, Russel W. Cross, Nelson Y. Dzade, Parasharam M. Shirage, and Rupesh S. Devan

Link: https://doi.org/10.1039/D0NJ05231K

53. Structural, Optoelectronic, and Photoelectrochemical Investigation of CdSe NC's Prepared by Hot Injection Method

Journal: ES Materials & Manufacturing, 2020, 11, 50-56. 

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

Link: http://www.espublisher.com/journals/articledetails/379

52. Electronic Structure and Surface Properties of Copper Thiocyanate: A Promising Hole Transport Material for Organic Photovoltaic Cells.

Journal: Materials, 13(24), 5765 (2020).

Authors: Bonaventure A. Odeke, Gyang D. Chung, Jesutofunmi A. Fajemisin, Kabir S. Suraj, Kiplangat D. Tonui, Ayinla R. Tobi, Thomas C. Bewaale, Jamiu A. Ajibola, Nelson Y. Dzade*

Link: https://doi.org/10.3390/ma13245765

51. Towards Defect-Free Thin Films of the Earth-Abundant Absorber Zinc Phosphide by Nano-patterning

Journal: Nanoscale Advances, 3, 326-332 (2020).

Authors: S. E. Steinvall, E. Stutz, R. Paul, M. Zamani, N. Y. Dzade, V. Piazza, M. Friedl, V. de Mestral, J.B. Leran, R. R. Zamani, A. F. i Morral. 

Link: https://doi.org/10.1039/D0NA00841A

50. Modified Activation Process for Supercapacitor Electrode Materials from African Maize Cob

Journal: Materials, 13(23), 5412 (2020).

Authors: Kigozi Moses, Ravi Kali, Abdulhakeem Bello, Balaji Padya, Azikiwe Peter Onwualu, Pawan Kumar Jain, Nelson Y. Dzade*

Link: https://doi.org/10.3390/ma13235412

49. Influence of Topology and Brønsted Acid Site Presence on Methanol Diffusion in Zeolites Beta and MFI

Journal: Catalysts, 10(11), 1342 (2020).

Authors: Cecil H. Botchway, Richard Tia, Evans Adei, Alex O’Malley, Nelson Y. Dzade, Carlos Hernandez-Tamargo, Nora H. de Leeuw

Link: https://doi.org/10.3390/catal10111342

48. First-Principles Mechanistic Insights into the Coadsorption and Reaction of CO2 and H2O on Tantalum Nitride Surfaces

Journal: Catalysts, 10(10), 1217 (2020).

Author: Nelson Y. Dzade* 

Link: https://doi.org/10.3390/catal10101217

47. Electronic Structure and Interface Energetics of CuBi2O4 Photoelectrodes

Journal: J. Phys. Chem. C, 124, 41, 22416–22425  (2020).

Authors: Freddy E. Oropeza, Nelson Y. Dzade, Amalia Pons-Martí, Zhenni Yang, Kelvin H. L. Zhang, Nora H. de Leeuw, Emiel J. M. Hensen, and Jan P. Hofmann.

Link: https://doi.org/10.1021/acs.jpcc.0c08455

46. K2Ca2(SO4)3:Eu nanophosphor for electron and gamma ray dosimetry: a  synergistic experimental and computational investigation

Journal: Optical Materials, 109, 110272 (2020).

Authors: Nandkumar T. Mandlika, P. D. Sahare, Sachin R. Rondiya, Nelson Y. Dzade, A. V. Deore, S. S. Dahiwale, S. D. Dhole. 

Link: https://doi.org/10.1016/j.optmat.2020.110272

45. Enhanced photocatalytic activity of N, P, co-doped carbon quantum dots: An insight from experimental and computational approach

Journal: Vacuum 180, 109589 (2020).

Authors: H. J. Yashwanth, Sachin R. Rondiya, Nelson Y. Dzade, S.D. Dhole, K. Hareesh.

Link: https://doi.org/10.1016/j.vacuum.2020.109589

44. The Carbonate-Catalysed Transesterification of Sunflower Oil for Biodiesel Production:  In Situ Monitoring and Density Functional Theory Calculations

Journal: South African Journal of Chemistry, (2020), Accepted

Authors: Nyepetsi, M.; Mbaiwa, F.; Oyetunji, O. A., Dzade,N. Y.*; N.H. de Leeuw. 

Link: http://dx.doi.org/10.17159/0379-4350/2021/v74a8 

43.  H-FER-Catalysed Conversion of Methanol to Ethanol and Dimethyl Ether: A First Principles DFT Study

Journal: South African Journal of Chemistry, (2020), Accepted

Authors: Botchway, C. H.; Tia, R.; Adei, E.; Dzade,N. Y.*; Nora H. de Leeuw. 

Link: https://journals.co.za/doi/10.17159/0379-4350/2021/v74a6

42. Cu Electrodeposition on Nanostructured MoS2 and WS2 and Implications for HER Active Site Determination

Journal: J. Electrochem. Soc. (2020), 167 116517

Authors: Longfei Wu, Nelson Y. Dzade, Ning Chen, Bas van Dijk, Shashank Balasubramanyam, Akhil Sharma, Lu Gao, Dennis G. H. Hetterscheid, Emiel J. M. Hensen, Ageeth A. Bol, Nora H. De Leeuw, Jan P. Hofmann. 

Link: https://doi.org/10.1149/1945-7111/aba5d8

41. Uncovering the Origin of Enhanced Field Emission Properties of rGO-MnO2 Heterostructure

Journal: RSC Advances, 2020, 10, 25988-25998

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

Link: https://doi.org/10.1039/D0RA03360J

40. An Experimental and Theoretical Study into Interface Structure and Band Alignment of the Cu2Zn1-xCdxSnS4 Heterointerface for Photovoltaic Applications

Journal: ACS Applied Energy Materials, 2020, 3, 5153–5162

Authors: Sachin Rondiya, Yogesh Jadhav, Nelson Y. Dzade, Raihan Ahammed, Tanmay Goswami, Abir De Sarkar, Sandesh Jadkar, Santosh Haram, and Hirendra N. Ghosh.

Link:  https://pubs.acs.org/doi/10.1021/acsaem.9b02314

39. ZnO/CuSCN Nano-heterostructure as a Highly Efficient Field Emitter: A Combined Experimental and Theoretical Investigation

Journal: ACS Omega, 2020, 5, 6715-6724

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

Link: https://doi.org/10.1021/acsomega.0c00006

38. First-principles Mechanistic Insights into the Hydrogen Evolution Reaction on Ni2P Electrocatalyst in Alkaline Medium

Journal: Catalysts 2020, 10(3), 307

Authors: Russel W. Cross and Nelson Y. Dzade*. 

Link: https://www.mdpi.com/2073-4344/10/3/307

37. Structural and Optical Properties of ZnO Thin Films Prepared by Molecular Precursor and Sol-gel Methods

Journal: Crystals (2020), 10(2), 132

Authors: Theopolina Amakali, Likius. S. Daniel, Veikko Uahengo, Nelson Y. Dzade, Nora H. de Leeuw.

Link: https://doi.org/10.3390/cryst10020132

36. First-principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α- and β-SrZrS3: Implications for Photovoltaic Applications

Journal: Materials (2020), 13(4), 978

Authors: Henry Igwebuike Eya, Esidor Ntsoenzok, Nelson Y. Dzade*.

Link: https://doi.org/10.3390/ma13040978

35. Enhanced Field Emission Properties of Au/SnSe Nano-heterostructure: A Combined Experimental and Theoretical Investigation

Journal: Scientific Reports, (2020) 10, 2358

Authors: Rondiya, S. R.; Jadhav, C. D.; Chavan, P. G.; Dzade, N.Y*.

Link: https://doi.org/10.1038/s41598-020-58840-8

34. Thermoluminescence and Optically Stimulated Luminescence Characteristics of CaSO4:Eu Nanophosphor: An Experimental and Density Functional Theory (DFT) Investigation

Journal: Journal of Luminescence, (2020), 221, 117051

Authors: Mandlik, N. T.; Rondiya, S.; Dzade, N. Y. Kulkarni, M. S.; Sahare, P. D.; Bhatt, B. C.

Link: https://doi.org/10.1016/j.jlumin.2020.117051

33. Sulphur Source Dependent Morphological, Optical and Structural Study of CdS by Hot Injection

Journal:  Nanomaterials and Energy (2020), 9, 1-19

Authors: Kamble, M. M.; Rondiya, S. R.; Bade, B. R.; Kore, K. B.; Nasane, M. P.; Dzade, N. Y.; Funde, A. M.; Jadkar, S. R.  

Link: https://doi.org/10.1680/jnaen.19.00041

32. First-Principles Insights into the Interface Chemistry between 4‑Aminothiophenol and Zinc Phosphide (Zn3P2) Nanoparticles

Journal: ACS Omega (2020), 5, 1025-1032

Author:  Dzade, N. Y.* 

Link: https://doi.org/10.1021/acsomega.9b02736

31. Unravelling the Early Oxidation Mechanism of Zinc Phosphide (Zn3P2) Surfaces by Adsorbed Oxygen and Water: A First-Principles DFT-D3 Investigation

Journal: Phys. Chem. Chem. Phys., 2020, 22, 1444-1456

Author: Dzade, N. Y.* 

Link: https://doi.org/10.1039/C9CP03902C

30.  Combined Computational and Experimental Investigation of the Interface Structure and Band Alignment in CZTS/CdS Heterojunction for Solar Cell Applications

Journal: Materials 2019, 12(24), 4040

Authors: Rondiya, S.; Jadhav, Y.; Nasane, M.; Jadkar, J.; Dzade, N.Y.*

Link: https://doi.org/10.3390/ma12244040

29. Influence of Inorganic Solution Components on Lithium Carbonate Crystal Growth

Journal: ACS Crystal Growth & Design, (2019) 19, 6994-7006. 

Authors: King, H. E.; Salisbury, A.; Huijsmans, J.; Dzade, N. Y.; Plümper, O. 

Link: https://doi.org/10.1021/acs.cgd.9b00782

28. Investigation of Growth Mechanism for Highly Oriented TiO2 Nanorods: The Role of Reaction Time and Annealing Temperature

Journal: Springer Nature Applied Sciences, (2019), 1:1073

Authors: Bade, B. R.; Rondiya S.; Bhopale, S. R.; Dzade, N. Y.; Kamble, M. M.; Rokade, A.; Nasane, M. P.; More, M. A.; Jadkar, S. R.; Funde, A. M. 

Link: https://doi.org/10.1007/s42452-019-0978-2

27. Unraveling the Role of Lithium in Enhancing the Hydrogen Evolution Activity of MoS2: Intercalation versus Adsorption

Journal:  ACS Energy Letters 2019, 47, 1733-1740

Authors: Wu, L.; Dzade, N. Y.; Yu, M.; Mezari, B.; van Hoof, A. J. F.; Friedrich, H.; de Leeuw, N. H.; Hensen, E. J. M.; Hofmann, J. P. 

Link: https://doi.org/10.1021/acsenergylett.9b00945

26. The Origin of High Activity of Amorphous MoS2 in the Hydrogen Evolution Reaction

Journal: ChemSusChem (2019), 12, 4383-4389.

Authors: Wu, L; Longo, A;   Dzade, N. Y.;  Sharma, A.;  Hendrix, M. M. R. M.;   Bol, A.A;   De Leeuw, N.H.;  Hensen, E. J. M.;  Hofmann, J.P. 

Link: https://doi.org/10.1002/cssc.201901811

25.  DFT+U Study of the Adsorption and Dissociation of Water on Clean, Defective and Oxygen-Covered U3Si2 {001}, {110}, and {111} Surfaces

Journal: J. Phys. Chem. C. (2019), 12332, 19453-19467.

Author: Jossou, E. E.; Malakkal, L.; Dzade, N. Y.; Claisse, A.; Szpunar, B.; Szpunar, J. A. 

Link: https://doi.org/10.1021/acs.jpcc.9b03076

24.  First-principles DFT insights into the structural, elastic, and optoelectronic properties of α and β-ZnP2: implications for photovoltaic applications

Journal: J. Phys. Condens. Matter.  (2019), 31, 265501 

Authors: Živković, A.; Farkaš, B.; Uahengo, V.; de Leeuw, N.H.; Dzade, N.Y.* 

Link: https://iopscience.iop.org/article/10.1088/1361-648X/ab111c

23. Hydrazine Adsorption on Perfect and Defective FCC Nickel (100), (110), and (111) Surfaces: A Dispersion Corrected DFT-D2 Study

Journal: Applied Surface Science (2019), 480, 1014-1024

Authors: Menkah, E. S.; Dzade, N. Y.*; Tia, R.; Adei, E.; de Leeuw, N. H. 

Link: https://doi.org/10.1016/j.apsusc.2019.02.128

22. Enhancing the Electrocatalytic Activity of 2H-WS2 for Hydrogen Evolution via Defect Engineering

Journal: Phys. Chem. Chem. Phys., (2019), 21, 6071-6079.

Authors: Wu, L; van Hoof, A. J. F.; Dzade, N. Y.; Gao, L.; Richard, M. I.; Friedrich, H.; De Leeuw, N. H.; Hensen, E. J. M.; Hofmann, J. P.

Link: https://doi.org/10.1039/C9CP00722A 

21. Ab initio Investigation of O2 Adsorption on Ca-doped LaMnO3 Cathodes in Solid Oxide Fuel Cells

Journal: Physical Chemistry Chemical Physics, (2018), 20, 28685-28698

Authors: Aniagyei, A.; Dzade, N. Y.*; Tia, R.; Adei, E.; Catlow, C. R. A.  and de Leeuw, N.H.

Link: https://doi.org/10.1039/C8CP02137F

20. Density Functional Theory Characterization of the Structures of H3AsO3 and H3AsO4 Adsorption Complexes on Ferrihydrite

Journal: Environmental Science: Processes & Impacts, (2018), 20, 977−987

Authors; Dzade, N. Y. and de Leeuw, N. H. 

Link: https://doi.org/10.1039/C7EM00608J

19. Oxidation Behaviour of U3Si2: An Experimental and First-Principles Investigation

Journal: Physical Chemistry Chemical Physics, (2018), 20, 4708−4720

Author: Jossou, E.; Eduok, U.; Dzade, N. Y.; Szpunar, B.; and Szpunar, J. A. 

Link: https://doi.org/10.1039/C7CP07154J

18. Adsorption and Desulfurization Mechanism of Thiophene on Layered FeS (001), (011) and (111) Surfaces: A DFT-D2 Study

Journal: J. Phys. Chem. C. (2018), 122, 359–370

Authors: Dzade, N. Y. and de Leeuw, N. H.

Link: https://doi.org/10.1021/acs.jpcc.7b08711

17. Periodic DFT+U Investigation of the Bulk and Surface Properties of Marcasite (FeS2)

Journal: Physical Chemistry Chemical Physics (2017), 19, 27478−27488

Authors: Dzade, N. Y. and de Leeuw, N. H.

Link: https://doi.org/10.1039/C7CP04413E

16. Reactivity of CO2 on the Surfaces of Magnetite (Fe3O4), Greigite (Fe3S4) and Mackinawite (FeS)

Journal: Philosophical Transactions of the Royal Society A  (2017), 376, 20170065

Authors: Santos-Carballal, D.; Roldan, A.; Dzade, N. Y. and de Leeuw, N.H.

Link: https://doi.org/10.1098/rsta.2017.0065

15. CO2 Activation and Dissociation on the Low Miller Index Surfaces of Pure and Ni-Coated Iron Metal: A DFT Study

Journal: Physical Chemistry Chemical Physics, (2017), 19, 19478

Authors: Kwawu, C. R.; Tia, R.; Adei, E.; Dzade, N. Y.*; Catlow, C. R. A.; and de Leeuw, N. H. 

Link: https://doi.org/10.1039/C7CP03466K 

14. Structures and Properties of As(OH)3 Adsorption Complexes on Hydrated Mackinawite (FeS) Aurfaces: A DFT-D2 Study

Journal: Environmental Science & Technology. (2017), 51, 3461–3470

Authors: Dzade, N. Y.; Roldan, A.; and de Leeuw, N. H.

Link: https://doi.org/10.1021/acs.est.7b00107

13. A DFT+U Investigation of Hydrogen Adsorption on the LaFeO3(010) Surface

Journal: Physical Chemistry Chemical Physics, (2017), 19, 7399−7409

Authors: Boateng, I. W.; Tia, R.; Adei, E.; Dzade, N. Y.*; Catlow, C. R. A.; and de Leeuw, N. H. 

Link: https://doi.org/10.1039/C6CP08698E

12. Effect of Nickel Monolayer Deposition on the Structural and Electronic Properties of the Low Miller Indices of (BCC) Iron: A DFT Study

Journal: Applied Surface Science (2017), 400 293–303

Authors: Kwawu, C. R.; Tia, R.; Adei, E.; Dzade, N. Y.*; Catlow, C. R. A.; and de Leeuw, N. H. 

Link: https://doi.org/10.1016/j.apsusc.2016.12.187

11. Enhanced Photoresponse of FeS2 Films - The Role of Marcasite–Pyrite Phase Junctions

Journal: Advanced Materials (2016), 28, 9602–9607

Authors: Wu, L.; Dzade, N. Y.; Gao, L.; Scanlon, D. O.; Öztürk, Z.; Hollingsworth, N.; Weckhuysen, B. M.; Hensen, E. J. M.; de Leeuw, N. H.; and Hofmann, J. P. 

Link: https://doi.org/10.1002/adma.201602222

10. Surface and Shape Modification of Mackinawite (FeS) Nanocrystals by Cysteine Adsorption - A first-Principles DFT-D2 Study

Journal: Physical Chemistry Chemical Physics, (2016), 18, 32007−32020

Authors:   Dzade, N. Y.; Roldan, A.; and de Leeuw, N. H.

Link: https://doi.org/10.1039/C6CP05913A

9. DFT-D2 study of the Adsorption and Dissociation of Water on Clean and Oxygen-Covered {001} and {011} Surfaces of Mackinawite (FeS)

Journal: J. Phys. Chem. C, (2016), 120, 21441–21450

Authors: Dzade, N. Y.; Roldan, A.; and de Leeuw, N. H. 

Link: https://doi.org/10.1021/acs.jpcc.6b06122

8. A Density Functional Theory Study of Arsenic Immobilization by the Al(III)-Modified Zeolite Clinoptilolite

Journal: Physical Chemistry Chemical Physics, (2016), 18, 11297−11305

Authors: Awuah, J. B.; Dzade, N. Y.*; Tia, R.; Adei, E.; Kwakye-Awuah, B.; Catlow, C. R. A.; and de Leeuw, N. H. 

Link: https://doi.org/10.1039/C6CP00190D

7. DFT-D2 Simulations of Water Adsorption and Dissociation on the Low-Index Surfaces of Mackinawite (FeS)

Journal: Journal of Chemical Physics (2016), 144, 174704

Authors: Dzade, N. Y.; Roldan, A.; and de Leeuw, N. H. 

Link: https://doi.org/10.1063/1.4947588

6. Activation and Dissociation of CO2 on the (001), (011), and (111) Surfaces of Mackinawite (FeS): A Dispersion-Corrected DFT Study

Journal: J. Chem. Phys. (2015), 143, 094703

Authors: Dzade, N. Y.; Roldan, A.; and de Leeuw, N. H.

Link: https://doi.org/10.1063/1.4929470

5. A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces

Journal: Minerals, (2014), 4, 89−115.

Authors: Dzade, N. Y.; Roldan, A.; and de Leeuw, N. H.

Link: https://www.mdpi.com/2075-163X/4/1/89

4. The Surface Chemistry of NOx on Mackinawite (FeS) Surfaces: A DFT-D2 Study

Journal: Physical Chemistry Chemical Physics, (2014) 16, 15444−15456

Authors: Dzade, N. Y.; Roldan, A.; and de Leeuw, N. H. 

Link: https://doi.org/10.1039/C4CP01138D

3. Adsorption of Hydrazine on the Perfect and Defective Copper (111) Surface: A Dispersion-Corrected DFT Study

Journal: Surface Science (2013), 622, 1−8.

Authors: Tafreshi, S. S.; Roldan, A.; Dzade, N. Y.; and de Leeuw, N. H. 

Link: https://doi.org/10.1016/j.susc.2013.11.013

2. Adsorption of Methylamine on Mackinawite (FeS): A Density Functional Theory Study

Journal: Journal of Chemical Physics, (2013), 139, 124708

Authors: Dzade, N. Y.; Roldan, A.; and de Leeuw, N. H.

Link: https://doi.org/10.1063/1.4822040

1. Silicene and Transition Metal-Based Materials: Prediction of a Two-Dimensional Piezomagnet

Journal: J. Phys. Condens. Matter (2010), 22, 375502.

Authors:  Dzade, N. Y.; Obodo, K. O.; Adjokatse, S. K.; Ashu, A. C.; Amankwah, E.; Atiso, C. D.; Bello, A. A.; Igumbor, E.; Nzabarinda, S. B.; Obodo, J. T.; Ogbuu, A. O.; Femi, O.; Udeigwe, J. O.; and Waghmare, U. V. 

Link: https://iopscience.iop.org/article/10.1088/0953-8984/22/37/375502/meta