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Showing 1 to 4 of 4 for “"Quantum Chemical Models"”.
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Influence of protein and solvent environments on quantum chemical properties of photosynthesis enzymes and photoreceptors
This thesis contains quantum chemical models and force field calculations for the RuBisCO isotope effect, the spectral characteristics of the blue-light sensor BLUF and the light harvesting complex II. The work focuses on the influence of the environment on the corresponding systems. For RuBisCO, …
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Ab initio Calculations of Optical Rotation
… theory (DFT) are highly regarded as robust quantum chemical methods for accurately predicting a wide variety of properties, such as molecular structures, thermochemical data, vibrational spectra, etc., but there has been little focus on the theoretical prediction of optical rotation. This …
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Theoretical Prediction of Nuclear Magnetic Shielding Constants of Acetonitrile
Gauge invariant shielding constants calculations of ?H, ?C, and ??N were calculated for acetonitrile in the gas and liquid phases. Dierent basis sets as well as dierent ab initio and DFT methods were tested to select a time-ecient level of theory with reasonable accuracy. The eect of nuclear motion …
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Development and Application of Coupled Cluster Ground- and Excited-State Models
We give an overview of quantum chemical methods with a particular emphasis on the development of high-accuracy quantum chemical models. The reliability of these methods often hinges on whether enough electron correlation is included in the truncated wave function. As an example, we investigate the …