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Conceptual design of furfural extraction, oxidative upgrading and product recovery: COSMO-RS-based process-level solvent screening., , , , and . Comput. Chem. Eng., (2024)Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine-quinoline complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (part III)., , , , , and . J. Comput. Chem., 44 (3): 319-328 (January 2023)What is Wrong with Quantitative Structure-Property Relations Models Based on Three-Dimensional Descriptors?, , and . Journal of Chemical Information and Modeling, 52 (8): 1984-1993 (2012)Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration., , and . J. Chem. Inf. Model., 61 (12): 5853-5870 (2021)An experimental and kinetic modelling study of n-butyl formate combustion, , , , , , , , , and . Combustion and Flame, 160 (12): 2680 - 2692 (2013)Hydrogen Abstraction from n-Butyl Formate by H^. and HO2^., , , and . The Journal of Physical Chemistry A, 117 (31): 6757-6770 (2013)Software for "Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction"., , , , , , and . (January 2023)