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Development of theoretical tools to accurately determine spectroscopic properties using advanced electronic structure methods
(2014) -
Molecular dynamics simulations as a tool for understanding zeolite nanogrowth and liquid structure
(2013) -
Bridging the gap between experiment and theory with first-principles chemical kinetics: unraveling reaction pathways within metal-organic frameworks and zeolites
(2012) -
Solvent effects in chemical, biochemical and polymerization reactions, studied with static and dynamic molecular modeling techniques
(2010) -
- PhD Thesis
- open access
A combined EMR and DFT study of radiation-induced defects in sucrose and glucose 1-phosphate
(2009) -
- PhD Thesis
- open access
Molecular Modeling of the Synthesis of Zeolites and Related Nanoporous Materials
(2009) -
- PhD Thesis
- open access
Development of an Accurate and Efficient Method for Normal Mode Analysis in Extended Molecular Systems: the Mobile Block Hessian Method
(2009) -
- PhD Thesis
- open access
Development and Implementation of Theoretical Methods for the Calculation of EPR Parameters in Periodic Simulations
(2008) -
Theoretical insights into the propagation kinetics and defect formation of free radical polymerization
(2007) -
- PhD Thesis
- open access
Assessment of Reactivity Descriptors for the Study of Chemical Reactions
(2007) -
Influence of low vibrational modes on molecular partition functions and derived quantities from first principles
(2006) -
- PhD Thesis
- open access
First-principles study of radiation-induced radicals in solid-state amino acids and sugars: confrontation of density-functional calculations with experimental results
(2004)