We evaluate the effectiveness of fine-tuning GPT-3 for the prediction of electronic and
functional properties of organic molecules. Our findings show that fine-tuned GPT-3 can …

The accurate but fast calculation of molecular excited states is still a very challenging topic.
For many applications, detailed knowledge of the energy funnel in larger molecular …

We embark on a quest to identify small molecules in the chemical space that can potentially
violate Hund's rule. Utilizing twelve TDDFT approximations and the ADC (2) many-body …

One of the central paradigms in materials science is that data-driven methods will decrease
the time needed to develop optimal solutions. In other words, the time required to go from …

Applications of organic dyes, ranging from basic research to industry, are functions of their
photophysical properties. Two important aspects—(1) knowledge of the photophysical …

Melanin is a biopolymer pigment that plays a central role in skin photoprotection. Its
extensive chemical and dynamical heterogeneity imparts this property through a broad …

The design of advanced materials for applications in areas of photovoltaics, energy storage,
and structural engineering has made significant strides. However, the rapid proliferation of …

Predicting UV–visible absorption spectra is essential to understand photochemical
processes and design energy materials. Quantum chemical methods can deliver accurate …

Empirical principles and structure–property relations derived from chemical intuition have for
centuries driven the design and synthesis of materials and molecules. In recent years …

Fluorescent organic dyes are extensively used in the design and discovery of new materials,
photovoltaic cells, light sensors, imaging applications, medicinal chemistry, drug design …