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Showing 1 to 6 of 6 for “"Quantum Chemical Calculation"”.
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The Electronic Excited States of Green Fluorescent Protein Chromophore Models
We explore the properties of quantum chemical approximations to the excited states of model chromophores of the green fluorescent protein of A. victoria. We calculate several low-lying states by several methods of quantum chemical calculation, including state-averaged complete active space SCF …
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Carbon-nitrogen bond-forming reactions in supercritical and expanded-liquid carbon dioxide media : green synthetic chemistry with multiscale reaction and phase behavior modeling
… compounds in the pharmaceutical and fine chemical industries and a growing commercial interest in utilizing environmentally-friendly syntheses and processing with cost-efficient, green solvents. The thermodynamics and reaction engineering characteristics associated with the synthesis of …
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In Actu Et In Silicio: Linear and Nonlinear Photophysical Characterization of a Novel Europium Complex, and Incorporating Computational Calculations in the Analysis of Novel Organic Compounds
… light; computer data can be stored by inducing a chemical change in a compound through irradiation with light. However, before any of these materials can be applied in such a way, their properties must first be analyzed for them to be deemed viable. The focus of this dissertation is the …
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Correlations between MO Eigenvectors and the Thermochemistry of Simple Organic Molecules, Related to Empirical Bond Additivity Schemes
… developed to aid in heat of formation (ΔfHº) calculations for C, N, O and S containing molecules. Bondingness originated from qualitative investigations into the antibonding effect in the occupied MOs of ethane. Previous work used a single parameter for bondingness to calculate ΔfHº in an …
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Combustion Kinetics of Advanced Biofuels
… with missing reactions and the required thermochemical data. As a result, the HCCI pressure trace, heat release rate and reactivity have been improved. In order to improve the ignition delay time simulation results, the low temperature oxidation of DIPK was studied as the fuel chemistry effects …