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.
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Showing 1 to 9 of 9 for “"conical intersections"”.
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Conical Intersections and Avoided Crossings of Electronic Energy Levels
… equations coupled by a potential admitting a conical intersection, in the spirit of Herman-Kluk approximation (in close relation with frozen/thawed approximations). Our main Theorem gives explicit transition formulas for the profiles when passing through a conical crossing point, including …
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Machine Learning Coupled Potential Energy Surfaces
… challenges, however, particularly in regions of conical intersections. At these points, the adiabatic potentials are non-differentiable, complicating the application of standard ML techniques. In this work, we build on a previously proposed approach that overcomes this issue by learning the …
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Constrained Density-Functional Theory--Configuration Interaction
… energies, and to assess its ability to produce conical intersections, as compared to ordinary DFT. The analytical gradients enabled optimization of reaction transition-state structures, as well as geometry optimization on electronic excited states, with good results.
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La transposición N-ciclopropilimina-1-pirrolina
… of excited states, potential energy surfaces and conical intersections. As a result of this combined study, it can be concluded a whole mechanistic proposal for the photorearrangement: a non-concerted direct process without reaction intermediates (thus, an ultrarrapid process in the time scale of …
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Electron transfer in solution : nonadiabatic dynamics and applications to catalysis
… the application of this method to identify conical intersections in condensed-phase photochemistry. Finally, we examine the range of validity of electron couplings predicted by constrained density functional theory with configuration interaction (CDFT-CI). The nonadiabatic electron transfer …
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Simulating and controlling non-adiabatic effects in ultrafast photochemistry
… are dominated by non-adiabatic effects, such as conical intersections. The study of such reactions is therefore vital to our understanding of many fundamental processes and the interesting topological features which cause them. The photophysics and photochemistry of benzene is a classic example …
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Theoretical studies on the properties and dynamics of electronic excited states
… show that is possible to compute the effects of conical intersections on non-adiabatic dynamics of chemical systems by deriving perturbative memory kernels for the linear vibronic coupling model, and employing them to calculate the population dynamics of the Fe(II)-Fe(III) self-exchange reaction. …
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DEVELOPMENT OF HIGH LEVEL AB INITIO METHODS TO DESCRIBE NONADIABATIC EVENTS AND APPLICATIONS TO THE EXCITED STATES OF SMALL BIOLOGICAL MOLECULES
… excited state surface prohibits easy access to conical intersections with the ground state, causing the anion to have a much longer excited state lifetime than the neutral form. Although much insight can be gained by this method, it is not uncommon for crucial interactions to be lost through …
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Ultrafast Dynamics of Flavin Cofactor in Photolyase/Cryptochrome Family
… nanoseconds, which is believed to occur through conical intersections with a flexible bending motion of the isoalloxazine ring. These results imply that the anionic hydroquinone FADH¯ is more likely to be the functional state rather than the two neutral states.</p>