Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …

Semi-classical simulations of the UV-photoabsorption cross sections of adenine, guanine,
cytosine, thymine, and uracil in gas phase were performed at the resolution-of-identity …

Abstract Machine learning is employed at an increasing rate in the research field of quantum
chemistry. While the majority of approaches target the investigation of chemical systems in …

The photoinduced excited‐state dynamics of the keto and enol forms of cytosine have been
investigated by using ab initio surface‐hopping to gain an understanding of the outcome of …

Equation of motion excitation energy coupled-cluster (EOMEE-CC) methods including
perturbative triple excitations have been used to set benchmark results for the excitation …

We have measured the IR and UV spectra of cytosine in a low-temperature argon matrix. An
attempt was made to determine the tautomeric ratios existing in the matrix, making use of the …

A comprehensive picture of the ultrafast nonradiative decay mechanisms of three cytosine
tautomers (amino-keto, imino-keto, and amino-enol forms) is revealed by high-level ab initio …

Using mixed quantum–classical dynamics, the lowest part of the UV absorption spectrum
and the first deactivation steps of keto‐cytosine have been investigated. The spectrum …