Description of conical intersections with density functional methods
M Huix-Rotllant, A Nikiforov, W Thiel… - Density-functional methods …, 2016 - Springer
Conical intersections are perhaps the most significant mechanistic features of chemical
reactions occurring through excited states. By providing funnels for efficient non-adiabatic …
reactions occurring through excited states. By providing funnels for efficient non-adiabatic …
Photocyclization and Photoisomerization Mechanisms of an Indolylfulgide Derivative in Acetonitrile Solution by Using the QM (MS-CASPT2)/MM Method
W Wang, ZW Li, XTH Wang, SH Xia - The Journal of Physical …, 2024 - ACS Publications
The indolylfulgide systems have been extensively investigated due to their potential
applications as photochromic materials. In this work, the photoinduced ring-closure/opening …
applications as photochromic materials. In this work, the photoinduced ring-closure/opening …