Showing 1 - 8 results of 8 for search '"DFT simulations"', query time: 0.05s Refine Results
  1. 1
    Adsorption of linear and cyclic pentasiloxanes onto MCM-41: Experimental and computational studies

    Adsorption of linear and cyclic pentasiloxanes onto MCM-41: Experimental and computational studies by Camila M.A.C. Alves, Júlia F. Alves, Lucas L. Bezerra, Leonardo P. da Silva, Norberto K.V. Monteiro, Raimundo C. Rabelo-Neto, Rinaldo S. Araújo, Mona Lisa M. Oliveira

    Published 2025-01-01
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  2. 2
    Experimental and computational evaluation of chitosan-Mg2+ augmentation with antibiotics against multi-drug resistant clinical isolates

    Experimental and computational evaluation of chitosan-Mg2+ augmentation with antibiotics against multi-drug resistant clinical isolates by Rutuja Gumathannavar, Tanu Dixit, Mandar Shirolkar, Laxman Tatikondewar, Anjali Kshirsagar, Neelesh Kumbhojkar, Satish Tongaonkar, Atul Kulkarni, Santosh Koratkar

    Published 2025-12-01
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  3. 3
    Structural stability, electronic, and thermodynamic insights into Ribociclib encapsulation in PEG-functionalized ZnO nanocarriers

    Structural stability, electronic, and thermodynamic insights into Ribociclib encapsulation in PEG-functionalized ZnO nanocarriers by Mahboubeh Pishnamazi, Kamal Y. Thajudeen, Mohammed Muqtader Ahmed, Saad Ali Alshehri

    Published 2025-10-01
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  4. 4
    Exploring the Reaction Mechanism and Electronic, Thermodynamic, and Kinetic Parameters of Electrochemical CO<sub>2</sub> Reduction to CO on a Copper Electrocatalyst Using First-Principle Calculations

    Exploring the Reaction Mechanism and Electronic, Thermodynamic, and Kinetic Parameters of Electrochemical CO<sub>2</sub> Reduction to CO on a Copper Electrocatalyst Using First-Pri... by Reza Gholizadeh, Blaž Likozar, Matej Huš

    Published 2024-05-01
    Subjects: “…DFT simulations…”
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  5. 5
    Adsorption of CO, CO2 and NO2 onto nanographenes (NGs), anchored systems as NG−(ZnO)n n = 1-6: An ab initio molecular dynamics calculations

    Adsorption of CO, CO2 and NO2 onto nanographenes (NGs), anchored systems as NG−(ZnO)n n = 1-6: An ab initio molecular dynamics calculations by A. C. Piñón Reyes, M. Salazar Villanueva

    Published 2025-12-01
    Subjects: “…DFT Simulation…”
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  6. 6
    Efficient Adsorption of Methylene Blue by Polyaminocarboxylated Modified Hydrochar Derived from Sugarcane Bagasse

    Efficient Adsorption of Methylene Blue by Polyaminocarboxylated Modified Hydrochar Derived from Sugarcane Bagasse by Xi Liu, Feng Zhou, Changrong Shi, Jerome Ramirez, Zhihua Liu, Fangxue Hang, Caifeng Xie

    Published 2025-03-01
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  7. 7
    Upcycling fruit waste into high-performance 3D porous aerogel for dye removal: Experimental and density functional theory study

    Upcycling fruit waste into high-performance 3D porous aerogel for dye removal: Experimental and density functional theory study by Muhammad Imran, Meilan Pan, Ashraful Islam, Jia Wei Chew

    Published 2025-06-01
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  8. 8
    Highly porous single-phase rhombohedral CrxRh2−xO3 nanofibers expediting oxygen evolution reaction

    Highly porous single-phase rhombohedral CrxRh2−xO3 nanofibers expediting oxygen evolution reaction by Taehui Kwon, Kyungmin Kim, Sampath Prabhakaran, Subin Choi, Jiwon Kim, Yeji Yim, Jihyun Park, Hoi Ri Moon, Myung Hwa Kim, Do Hwan Kim, Youngmi Lee

    Published 2025-08-01
    Subjects: “…Density functional theory (DFT) simulation…”
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