T. Verstraelen
Thermodynamic modeling of reactive and associating molecular systems
Derivation of coarse-grained models for large-scale simulations of flexible materials
Useful and elegant atoms in molecules
Computational CO2 capture from first principles
Study of the dissociation of diatomic molecules with advanced electronic structure methods
Partitioning of a molecular Fukui matrix over the atoms
Ab initio parameterization of van der Waals interactions
Modeling the stability of zeolitic imidazolate frameworks (ZIFs) with the ACKS2 model
Ab initio force fields for flexible nanoporous materials
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