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Full-Text Articles in Chemistry
Td-Dft Spin-Adiabats With Analytic Nonadiabatic Derivative Couplings, Nicole Bellonzi, Ethan Alguire, Shervin Fatehi, Yihan Shao, Joseph E. Subotnik
Td-Dft Spin-Adiabats With Analytic Nonadiabatic Derivative Couplings, Nicole Bellonzi, Ethan Alguire, Shervin Fatehi, Yihan Shao, Joseph E. Subotnik
Chemistry Faculty Publications and Presentations
We present an algorithm for efficient calculation of analytic nonadiabatic derivative couplings between spin-adiabatic, time-dependent density functional theory states within the Tamm-Dancoff approximation. Our derivation is based on the direct differentiation of the Kohn-Sham pseudowavefunction using the framework of Ou et al. Our implementation is limited to the case of a system with an even number of electrons in a closed shell ground state, and we validate our algorithm against finite difference at an S1/T2 crossing of benzaldehyde. Through the introduction of a magnetic field spin-coupling operator, we break time-reversal symmetry to generate complex valued nonadiabatic derivative …
Chronic Chemogenetic Stimulation Of The Nucleus Accumbens Produces Lasting Reductions In Binge Drinking And Ameliorates Alcohol-Related Morphological And Transcriptional Changes, Dar'ya Y. Pozhidayeva, Sean Farris, Calla Goeke, Evan Firsick, Kayla G. Townsley, Marina Guizzetti, Angela Ozburn
Chronic Chemogenetic Stimulation Of The Nucleus Accumbens Produces Lasting Reductions In Binge Drinking And Ameliorates Alcohol-Related Morphological And Transcriptional Changes, Dar'ya Y. Pozhidayeva, Sean Farris, Calla Goeke, Evan Firsick, Kayla G. Townsley, Marina Guizzetti, Angela Ozburn
Chemistry Faculty Publications and Presentations
Binge drinking is a dangerous pattern of behavior. We tested whether chronically manipulating nucleus accumbens (NAc) activity (via clozapine-N-oxide (CNO) and Designer Receptors Exclusively Activated by Designer Drugs (DREADD)) could produce lasting eects on ethanol binge-like drinking in mice selectively bred to drink to intoxication. We found chronically increasing NAc activity (4 weeks, via CNO and the excitatory DREADD, hM3Dq) decreased binge-like drinking, but did not observe CNO-induced changes in drinking with the inhibitory DREADD, hM4Di. The CNO/hM3Dq-induced reduction in ethanol drinking persisted for at least one week, suggesting adaptive neuroplasticity via transcriptional and epigenetic mechanisms. Therefore, we defined this …