Blättern Fakultät für Chemie (inkl. GAUSS) nach "Mata, Ricardo Prof. Dr." Betreuer
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Computational Studies of ThDP-Dependent Enzymes
(2019-03-27)ThDP-dependent enzymes catalyze a variety of biochemical reactions in all domains of life. The mechanistic studies on these complex systems require a wide range of complementary bioanalytical tools. In this context, ... -
Development of Hybrid QM/QM Local Correlation Methods for the Study of Metal Sites in Biomolecular Catalysis
(2015-06-08)Metal-containing systems present a challenge for both theoretical and experimental chemists. Joint efforts are required to fully understand their complex electronic structure and their role in catalysis. On the side of ... -
Low-Scaling Local and Fragment Self-Consistent Field Potentials in Molecular Systems
(2018-01-04)Due to the steep scaling of computational cost with increasing system size in self-consistent field calculations, approximations are required in order to make biomolecular applications amenable. Two approaches are presented ... -
Study of peptide interactions in solution through the use of local correlation methods
(2014-12-03)The forces that control peptides conformations in solution have intrigued scientists over the decades. Understanding the former is of high interest, since they present a direct impact in the function and stability of enzymes ... -
Theoretical high-resolution spectroscopy for reactive molecules in astrochemistry and combustion processes
(2019-12-19)Rovibrational spectroscopy is a prime tool for the indirect investigation of molecular potential energy surfaces (PES). Naturally, theoretical predictions of molecular spectra have been the focus of numerous works since ...