Authors: Sun Hee, Yoon, Park, Hyunwoong, Elbashir, Nimir O., Han, Dong Suk
Subject Terms: Carbon nanotube, CO2 conversion, Density functional theory, Wall thickness, Formate
File Description: application/pdf
Relation: http://dx.doi.org/10.1016/j.susmat.2020.e00224; Yoon, S. H., Park, H., Elbashir, N. O., & Han, D. S. (2020). Effect of Fe/N-doped carbon nanotube (CNT) wall thickness on CO2 conversion: A DFT study. Sustainable Materials and Technologies, 26, e00224.; https://www.sciencedirect.com/science/article/pii/S2214993720306485; http://hdl.handle.net/10576/37390; 26
Authors: Berdiyorov G.R., Elbashier E., Carchini G., Hussein I.A., Sakhaee-Pour A.
Subject Terms: Calcite, Calcium, Electronic structure, Gas adsorption, Gases, Methane, Molecules, Proven reserves, Substrates, Adsorption properties, Calcite surface, Carbonate reservoir, CH$-4$, Defect-free, Density functional theory, Density-functional theory calculations, Gas molecules, Gas reserve estimation, Vacancy Defects
Authors: Al-Ansari, Ibrahim Ahmed Z.
Subject Terms: Absorption, Charge transfer, Fluorescence, Hydrogen bonds, Molecular orbitals, Pyridine, Electronic absorption, Fluorescence properties, Intra-molecular charge transfer, Quantum chemistry calculations, Solvatochromisms, Spectroscopic property, Theoretical study, Time dependent density functional theory, Density functional theory
Relation: http://dx.doi.org/10.1007/s10895-016-1770-y; http://hdl.handle.net/10576/22526; 821-834; 26
Authors: Elbashier E., Hussein I., Carchini G., Kasha A., Berdiyorov G.
Subject Terms: Calcite, Carbon dioxide, Carbonation, Density functional theory, Gas adsorption, Gases, Molecules, Natural gas, Petroleum reservoirs, Proven reserves, Adsorption energies, Calcite nanopore, Carbonate rock, CH$-4$, Density functional theory studies, Flatter surfaces, Natural gas composition, Reserves estimations, Tight gas reservoirs, Nanopores
Authors: Elbashier, Elkhansa, Carchini, Giuliano, Saad, Mohammed, Hussein, Ibnelwaleed A., Berdiyorov, Golibjon R., Aparicio, Santiago
Subject Terms: Density functional theory, Enhanced oil/gas recovery, Estimation of ultimate gas recovery, Molecular dynamics, Molecular simulation, Scale removal
Relation: http://dx.doi.org/10.1016/B978-0-323-99285-5.00011-9; http://hdl.handle.net/10576/45394; 277-311; 78
Authors: Carchini G., Hussein I., Al-Marri M.J., Shawabkeh R., Aparicio S.
Subject Terms: Calcite, Carbon dioxide, Carbon dioxide process, Density functional theory, Gas adsorption, Gases, Hydrogen bonds, Hydrogen sulfide, Methane, Physisorption, Sulfur compounds, Carbonate surfaces, Degree of complexity, Enhanced gas recoveries, Molecular characterization, Natural gas recoveries, Nitrogen adsorption, Quantitative estimates, Theoretical study, Reservoir management
Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85091772284&partnerID=40&md5=1a43d4918f845af1c04895e1d4d95e00; http://hdl.handle.net/10576/30422
Availability:
http://hdl.handle.net/10576/30422
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85091772284&partnerID=40&md5=1a43d4918f845af1c04895e1d4d95e00
Authors: Onawole A., Hussein I., Saad M., Ahmed M., Aparicio S.
Subject Terms: Binding energy, Carbonates, Chelation, Density functional theory, Gas industry, Petroleum industry, Plant shutdowns, Pyrites, Reservoir management, Sulfide minerals, Well equipment, Binding abilities, Binding affinities, Chelating agent, Downhole equipment, Iron sulfide scale, Matrix formation, Oil and Gas Industry, Oil and gas well, Sulfur compounds
Relation: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85087467785&partnerID=40&md5=94d2a35355335b46c4c8c102bfd0deed; http://hdl.handle.net/10576/30423
Availability:
http://hdl.handle.net/10576/30423
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85087467785&partnerID=40&md5=94d2a35355335b46c4c8c102bfd0deed
Authors: Carchini, Giuliano, Hamza, Ahmed, Hussein, Ibnelwaleed A., Saad, Mohammed, Mahmoud, Mohamed, Shawabkeh, Reyad, Aparicio, Santiago
Subject Terms: Calcite, Density functional theory, Depleted gas reservoirs, Hydrogen adsorption, Hydrogen storage, Molecular simulation
Authors: Mady, Mohamed F., Haukereid, Eirik, Abdel-Azeim, Safwat, Hussein, Ibnelwaleed A., Kelland, Malcolm A.
Subject Terms: Ball milling, Calcite, Calcium, Density functional theory, Efficiency, Gas industry, Milling (machining), Oil fields, Thermodynamic stability, Carboxymethyl, Condition, ITS applications, Kabachnik-Fields reactions, Oil and gas, Oil and Gas Industry, Oilfield scale, Property, Scale management, Scale-inhibitors, Chitosan
Relation: http://dx.doi.org/10.1039/d2gc02102a; http://hdl.handle.net/10576/45400; 18; 24
Subject Terms: adsorption, corrosion inhibitor, density-functional theory, mild steel, polyurea
Relation: http://dx.doi.org/10.1002/maco.201911270; Abdulazeez, I., Al‐Hamouz, O. C. S., Khaled, M., & Al‐Saadi, A. A. (2020). Inhibition of mild steel corrosion in CO2 and H2S‐saturated acidic media by a new polyurea‐based material. Materials and Corrosion, 71(4), 646-662.; https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85075131107&origin=inward; http://hdl.handle.net/10576/42861; 646-662; 71
Authors: Zeb, Akif, Sahar, Shafaq, Lv, Sheng Yao, Yousaf, Ammar Bin, Kasak, Peter, Lin, Xiaoming, Tang, Zhilie, Wu, Yongbo, Li, Guoliang, Xu, An Wu
Subject Terms: carbon quantum dots, density functional theory, nanozymes, reactive oxygen species, redox reactions, single-atom catalysts, tunable oxidation states
Relation: http://dx.doi.org/10.1002/smll.202202522; Zeb, A., Sahar, S., Lv, S. Y., Yousaf, A. B., Kasak, P., Lin, X., . & Xu, A. W. (2022). Engineering at Subatomic Scale: Achieving Selective Catalytic Pathways via Tuning of the Oxidation States in Functionalized Single‐Atom Quantum Catalysts. Small, 18(34), 2202522.; https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85134928365&origin=inward; http://hdl.handle.net/10576/41670; 34; 18
Authors: Carchini G., Hussein I., Al-Marri M.J., Shawabkeh R., Mahmoud M., Aparicio S.
Subject Terms: Charge transfer, Density functional theory, Gas adsorption, Molecules, Quartz, Sulfur compounds, Adsorption energies, CO2 concentration, Enhanced gas recoveries, Molecular characterization, Natural gas recoveries, Potential surfaces, Surface Improving, Theoretical study, Carbon dioxide
Authors: Kim, Heejin, Shakoor, R. A., Park, Chansun, Lim, Soo Yeon, Kim, Joo-Seong, Jo, Yong Nam, Cho, Woosuk, Miyasaka, Keiichi, Kahraman, Ramazan, Jung, Yousung, Choi, Jang Wook
Subject Terms: sodium ion batteries, iron pyrophosphate, density functional theory, thermal stability
Relation: Kim, H., Shakoor, R. A., Park, C., Lim, S. Y., Kim, J.-S., Jo, Y. N., Cho, W., Miyasaka, K., Kahraman, R., Jung, Y. and Choi, J. W. (2013), Na2FeP2O7 as a Promising Iron-Based Pyrophosphate Cathode for Sodium Rechargeable Batteries: A Combined Experimental and Theoretical Study. Advanced Functional Materials, 23: 1147-1155.; http://dx.doi.org/10.1002/adfm.201201589; http://hdl.handle.net/10576/3755; 23
Authors: Mazhar, Sidra, Qazi, Umair Yaqub, Nadeem, Nimra, Zahid, Muhammad, Jalil, Abdul, Khan, Fareeda, Ul-Hasan, Iftikhar, Shahid, Imran
Subject Terms: Density functional theory (DFT), Heterogeneous photocatalysis, Polyaniline, Response surface methodology, Silver doping, Wastewater treatment
File Description: application/pdf
Relation: http://dx.doi.org/10.1007/s11356-021-16181-7; Mazhar, ., Qazi, U.Y., Nadeem, N. et al. Photocatalytic degradation of methylene blue using polyaniline-based silver-doped zinc sulfide (PANI-Ag/ZnS) composites. Environ Sci Pollut Res 29, 9203–9217 (2022). https://doi.org/10.1007/s11356-021-16181-7; https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85114364397&origin=inward; http://hdl.handle.net/10576/33747; 29
Authors: Garcia, G., Atilhan, M., Aparicio, S.
Subject Terms: Quantum chemistry, Viscosity, Density functional theory, Density of liquids, Liquids
Relation: http://dx.doi.org/10.1016/j.cplett.2014.07.051; Garcia, G., Atilhan, M., Aparicio, S. "Viscous origin of ionic liquids at the molecular level: A quantum chemical insight," (2014) Chemical Physics Letters, 610-611, pp. 267-272.; http://hdl.handle.net/10576/4154; 267-272; 610-611
Authors: Berdiyorov G.R., Neek-Amal M., Hussein I.A., Madjet M.E., Peeters F.M.
Subject Terms: Density functional theory, Gas adsorption, Greenhouse gases, Monolayers, Adsorption properties, Strong interaction, Thermodynamically stable, Uptake capacity, Carbon dioxide
Authors: Guillermo, Vazquez, Singh, Prashant, Sauceda, Daniel, Couperthwaite, Richard, Britt, Nicholas, Youssef, Khaled, Johnson, Duane D., Arróyave, Raymundo
Subject Terms: Refractory high entropy alloys, Elastic properties, Machine learning, Descriptors, SISSO, Density-functional theory
File Description: application/pdf
Relation: http://dx.doi.org/10.1016/j.actamat.2022.117924; Vazquez, G., Singh, P., Sauceda, D., Couperthwaite, R., Britt, N., Youssef, K., . & Arróyave, R. (2022). Efficient machine-learning model for fast assessment of elastic properties of high-entropy alloys. Acta Materialia, 117924.; https://www.sciencedirect.com/science/article/pii/S1359645422003068; http://hdl.handle.net/10576/30803; 232
Authors: Elbashier E., Hussein I., Carchini G., Sakhaee Pour A., Berdiyorov G.R.
Subject Terms: Calcite, Carbon dioxide, Density functional theory, Gas adsorption, Gases, Molecules, Petroleum reservoirs, Thermodynamics, Tight gas, Adsorption energies, Carbonate reservoir, Environmental change, Estimated ultimate recoveries, Geometrical property, Natural gas components, Tight gas reservoirs, Weak interactions, Tensile strain
Authors: Yoon S.H., Kang U., Park H., Abdel-Wahab A., Han D.S.
Subject Terms: Carbon dioxide conversion, CuFeO2, CuO, Density functional theory, Formate formation
Relation: 9205861; http://dx.doi.org/10.1016/j.cattod.2018.12.043; http://hdl.handle.net/10576/14367; 345-353; 335
Authors: Al-Ansari, Ibrahim Ahmed Z.
Subject Terms: Chalcones, density functional theory, DSC, intramolecular hydrogen bonds, IR spectroscopy, NBO, TGA