Excitation with one photon of a singlet fission (SF) material generates two triplet excitons,
thus doubling the solar cell efficiency. Therefore, the SF molecules are regarded as new …

The electronic structure of boron (B)− nitrogen (N)-substituted pyrene molecules is the
center of attraction in designing an efficient intermolecular singlet fission (x-SF) material …

Diffusion generative models, a class of machine learning techniques, have shown
remarkable promise in materials science and chemistry by enabling the precise generation …

We present three different computational designs of potential singlet fission chromophores.
In the first two cases, we propose structural modifications of two biradicaloid compounds …

We report the mass-selected threshold photoelectron spectrum (ms-TPES) of iminoborane
(HBNH), generated by pyrolysis of borazine. The adiabatic ionization energy (IE) of the X+ …

Singlet fission (SF) is considered as a promising strategy to overcome the Shockley–
Queisser limit of single-junction solar cells. However, only a handful of chromophores were …

The development of new singlet fission chromophores is a vibrant area of research to
explore the possibility of efficient photovoltaic devices. Using high-level ab-initio density …

In computational chemistry, accurately predicting molecular configurations that exhibit
specific properties remains a critical challenge. Its intricacies become especially evident in …

Singlet fission (SF) is a spin-allowed, exciton-multiplying phenomenon that can be utilized to
improve the efficiency of organic solar cells. It is well-understood that SF is sensitive to the …

We theoretically investigated the effects of introducing N atoms into the oligoacene
backbone on singlet fission (SF) dynamics via changes in the vibronic coupling (VC) …