The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …

The distinctive desirable features, both mathematically and physically meaningful, for all
partially contracted multi-state multi-reference perturbation theories (MS-MR-PT) are …

The extended multireference quasi-degenerate perturbation theory, proposed by Granovsky
[J. Chem. Phys. 134, 214113 (2011)], is combined with internally contracted multi-state …

Intersystem crossing is a radiationless process that can take place in a molecule irradiated
by UV‐Vis light, thereby playing an important role in many environmental, biological and …

Multireference electron correlation methods describe static and dynamical electron
correlation in a balanced way and, therefore, can yield accurate and predictive results even …

The probability of nonradiative transitions in photochemical dynamics is determined by the
derivative couplings, the couplings between different electronic states through the nuclear …

Conical intersections (CIs) of ethylene have been successfully determined using spin-flip
density functional theory (SFDFT) combined with a penalty-constrained optimization method …

Crossings between states involve complex electronic structures, making the accurate
characterization of the crossing point difficult. In this study, the analytic derivatives of three …

The photoisomerization process of 1, 2-diphenylethylene (stilbene) is investigated using the
spin-flip density functional theory (SFDFT), which has recently been shown to be a …