Global ETD Search

Weak interactions and excited states from Coulomb-attenuated DFT

Dwyer, Austin DermotDurham University2011

… functionals, such as the ubiquitous B3LYP, provide reasonable accuracy, but their continued use is increasingly based on the collective experience with the functional that has been accumulated, rather than the results that can be achieved. This thesis considers the circumstances under …

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Structure-Property Relationship of the Two-Photon Circular Dichroism of Compounds with Axial and Helical Chirality

Diaz, Carlos

… strong ICT, it is required to use an XCF such as CAM-B3LYP. In addition, our findings revealed the importance of considering an adequate number of excited states in order to be able to fully reproduce the experimental TPCD spectrum, thus avoiding wrong assignments of theoretical transitions to …

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Modern Computational Chemistry Methods for Prediction of Ground- and Excited-State Properties in Open-Shell Systems

Tyminska, Nina

mtu Repository record for Modern Computational Chemistry Methods for Prediction of Ground- and Excited-State Properties in Open-Shell Systems (opens in a new tab)