Ghent University Academic Bibliography

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The nature of extraframework aluminum species and Brønsted acid site interactions under catalytic operating conditions

Jenna Mancuso (UGent) and Veronique Van Speybroeck (UGent)

(2024) JOURNAL OF CATALYSIS. 429.
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Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in zeolitic imidazolate framework-8 at low pressure regime

Siddharth Ravichandran (UGent) , Mahsa Najafi, Ruben Goeminne (UGent) , Joeri F. M. Denayer, Veronique Van Speybroeck (UGent) and Louis Vanduyfhuys (UGent)

(2024) JOURNAL OF CHEMICAL THEORY AND COMPUTATION.
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DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials

Ruben Goeminne (UGent) , Louis Vanduyfhuys (UGent) , Veronique Van Speybroeck (UGent) and Toon Verstraelen (UGent)

(2023) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 19(18). p.6313-6325
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A molecular understanding of citrate adsorption on calcium oxalate polyhydrates

Yangyang Su, Jelle Vekeman (UGent) , Flavio Siro Brigiano, Etienne Paul Hessou, Yuheng Zhao, Diane Sorgeloos, Marc Raes, Tom Hauffman, Kehzi Li and Frederik Tielens

(2023) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 25(17). p.12148-12156
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Understanding the phase transition mechanism in the lead halide perovskite CsPbBr3 via theoretical and experimental GIWAXS and Raman spectroscopy

Alexander Hoffman (UGent) , Rafikul Ali Saha, Sander Borgmans (UGent) , Pascal Puech, Tom Braeckevelt (UGent) , Maarten B. J. Roeffaers, Julian A. A. Steele, Johan Hofkens and Veronique Van Speybroeck (UGent)

(2023) APL MATERIALS. 11(4).
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A critical assessment on calculating vibrational spectra in nanostructured materials

Alexander Hoffman (UGent) , Wim Temmerman (UGent) , Emma Campbell, Alessandro Ali Damin, Ines Lezcano-Gonzalez, Andrew M. Beale, Silvia Bordiga, Johan Hofkens and Veronique Van Speybroeck (UGent)

(2023) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 20(2). p.513-531
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High-frequency sheet conductance of nanolayered WS2 crystals for two-dimensional nanodevices

Stan E. T. ter Huurne, Adonai Rodrigues Da Cruz, Niels van Hoof, Rasmus H. Godiksen, Sara A. Elrafei, Alberto Curto (UGent) , Michael E. Flatte and Jaime Gomez Rivas

(2022) ACS APPLIED NANO MATERIALS. 5(10). p.15557-15562
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Density functional theory studies on ortho-position adsorption of SO3 at step sites of a CaO surface with SO2 and CO2

Lu Liu, Guangcai Shao, Peng Gong, Zhiwei Wu, Jiaming Chu, Yangang Hu, Junfeng Wang, Shuang Wang, Chenghang Zheng, Xiang Gao, et al.

(2022) FUEL. 310(Part B).
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Metal-organic frameworks offering tunable binary active sites toward highly efficient urea oxidation electrolysis

Xuefei Xu, Qingming Deng, Hsiao-Chien Chen, Muhammad Humayun, Delong Duan, Xia Zhang, Huachuan Sun, Xiang Ao, Xinying Xue, Anton Nikiforov (UGent) , et al.

(2022) RESEARCH. 2022.
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Tunable electrical conductivity of flexible metal-organic frameworks

Sanggyu Chong, Sven Rogge (UGent) and Jihan Kim

(2022) CHEMISTRY OF MATERIALS. 34(1). p.254-265

Academic Bibliography

The nature of extraframework aluminum species and Brønsted acid site interactions under catalytic operating conditions

Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in zeolitic imidazolate framework-8 at low pressure regime

DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials

A molecular understanding of citrate adsorption on calcium oxalate polyhydrates

Understanding the phase transition mechanism in the lead halide perovskite CsPbBr3 via theoretical and experimental GIWAXS and Raman spectroscopy

A critical assessment on calculating vibrational spectra in nanostructured materials

High-frequency sheet conductance of nanolayered WS2 crystals for two-dimensional nanodevices

Density functional theory studies on ortho-position adsorption of SO3 at step sites of a CaO surface with SO2 and CO2

Metal-organic frameworks offering tunable binary active sites toward highly efficient urea oxidation electrolysis

Tunable electrical conductivity of flexible metal-organic frameworks

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