Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 12 of 12 for “"electronic excited states"”.
-
The Electronic Excited States of Green Fluorescent Protein Chromophore Models
… 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 (CASSCF) methods, time …
-
Theoretical studies on the properties and dynamics of electronic excited states
Molecules are rarely found in electronic excited states under standard conditions but such states play a major role in chemical reactions. Computational prediction of properties of such states is hard with standard DFT protocols, as made evident by the failure of linear response TDDFT in predicting …
-
Electronic excited states in quasi- one- dimensional organic solids with strong coupling of Frenkel and charge-transfer excitons
… offers a concept to predict and comprehend the electronic excited states in regular aggregates formed of quasi-one-dimensional organic materials. The tight face-to-face stacking of the molecules justifies the idealization of the crystals and clusters as weakly interacting stacks with leading …
-
Properties of Substituted Benzenes in Their Lowest Singlet Electronic Excited-States: Rotational Analysis and Stark Effects by High-Resolutionelectronic-Spectroscopy
Made available in DSpace on 2014-12-10T23:01:34Z (GMT). No. of bitstreams: 1 7317471.pdf: 3912369 bytes, checksum: ed9637148e2353543c32b5ada24d90f9 (MD5) Previous issue date: 1972
-
Beschreibung angeregter Molekülzustände in komplex strukturierter Umgebung durch einen effizienten, individuell selektierenden MRCI-Algorithmus gekoppelt an ein molekularmechanisches Kraftfeld
… computational demand due to the involvement of excited electronic states, we (i) largely speed up the individually selecting multi-refernce configuration interaction (IS/MRCI) scheme by Tavan and Schulten (1980) by a new grahical algorithm and (ii) take use of recently developed semimempirical …
-
Constrained Density-Functional Theory--Configuration Interaction
… thesis, I implemented a method for performing electronic structure calculations, "Constrained Density Functional Theory-- Configuration Interaction" (CDFT-CI), which builds upon the computational strengths of Density Functional Theory and improves upon it by including higher level treatments of …
-
UV Induced Processes in Biomolecules, Hydrated Clusters and Stark Deflected Beams
… of isolated and clustered nucleobases in neutral electronic excited states and ionic states. Furthermore, it presents a new <i>laser thermal desorption</i> facility and reports advances in applying <i>Stark deflection</i> to narrow the range of molecular and cluster configurations in continuous …
-
Challenging systems for quantum chemistry : inorganic excited states and intermolecular aggregates
… systems for computational chemistry: inorganic excited states and intermolecular aggregates. Excited states of inorganic systems can be extremely challenging for conventional methods of quantum chemistry, mostly due to strong correlation, degeneracy and near-degeneracy problems, in addition to a …
-
Luminescent organic materials and their application in solar technologies
… along with a computational analysis of their electronic excited states. Chapter 3 discusses the development and evaluation of an efficient, low-reabsorbing luminescent solar concentrator (LSC) that employs two 7r-conjugated polymers as surrogate absorbers for a minority amount of the perylene …
-
Nanocrystal/J-aggregate constructs : chemistry, energy transfer, and applications
… and motivation for the present work. Because the electronic excited states of both J-aggregates and semiconductor nanocrystals are characterized by a bound electron-hole pair, they can be grouped under the class of excitonic materials, and the coupling of J-aggregates with excitonic inorganic …
-
Spectroscopic investigations on the molecular motions and solution chemistry of the medicinal pigment curcumin.
… between curcumin and Cu(II) changes the electronic excited states of curcumin substantially. In addition, the decomposition of Cu(II)−curcumin complexes in a reducing environment has been studied. The UV-visible absorption values of the Cu(II)−curcumin complex in acetonitrile and in SDS …
-
Under the influence: Understanding the thermodynamic and optical properties of stimuli-responsive complex organic systems
… substances may be incorporated into optoelectronic devices, such as organic light-emitting diodes or sensory systems. Especially in recent years, photo-sensitive molecular aggregates and redox-switchable supramolecular architectures have proven their merit. Due to their flexible …