The answer is yes.
There is work in non-equilibrium thermodynamics that is purely theoretical, e.g.:
Jarzynski, Christopher. "Rare events and the convergence of exponentially averaged work values." Physical Review E 73.4 (2006): 046105.
Jarzynski, Christopher. "Fluctuation relations and strong inequalities for thermally isolated systems." Physica A: Statistical Mechanics and its Applications 552 (2020): 122077.
You may recognize Jarzynski as the creator of the famous Jarzynski equality: https://en.wikipedia.org/wiki/Jarzynski_equality
And some of the work on phase transitions and criticality certainly meets your criteria. Here you'll see papers whose principal purpose is to develop better theoretical models to explain these phenomena and, to the extent computation is used, it's to test those models. But the heart of these papers is the development of the theoretical models themselves. Here's one example:
Goodrich, Carl P., Andrea J. Liu, and James P. Sethna. "Scaling ansatz for the jamming transition." Proceedings of the National Academy of Sciences 113.35 (2016): 9745-9750.
Finally, if you'll accept work on biological macromolecules as falling within the realm of chemistry, there is also work in theoretical chemistry/theoretical biophysics that meets your criteria, in which theoretical models are developed to predict and explain the properties of macromolecules, and the models are then tested either computationally or experimentally:
Yoffe, Aron M., et al. "The ends of a large RNA molecule are necessarily close." Nucleic acids research 39.1 (2011): 292-299.
Chakrabarti, Shaon, Christopher Jarzynski, and D. Thirumalai. "Processivity, Velocity, and Universal Characteristics of Nucleic Acid Unwinding by Helicases." Biophysical journal 117.5 (2019): 867-879.