RT Dissertation/Thesis
T1 Computational simulation of metal-organic frameworks for biomass valorization
A1 Le, Thi Thanh Hiep
K1 Computational simulation
K1 MOFs
K1 biomass conversion
AB This dissertation aims to employ computational techniques to investigate and advance the structural and catalytic properties of MOFs, particularly for biomass conversion. By integrating density functional theory (DFT), semiempirical quantum mechanical (SQM) methods, and structural featurization, the study provides insight into reaction mechanisms, catalytic performance, and selectivity control to support the rational design of MOF catalysts. A key aspect of this work is the interplay between finite-cluster models and periodic models, allowing a comprehensive evaluation of catalytic behavior at different scales.
YR 2025
FD 2025
LK https://hdl.handle.net/10347/45533
UL https://hdl.handle.net/10347/45533
LA eng
DS Minerva
RD 27 abr 2026