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[Display omitted] • Analyses are conducted focused on climate adaptive reactions of BiPV facade system. • System's performance prediction is relevant for energy-efficient buildings. • Optimisation techniques yielded an increase in total thermal and energy performance. Ventilated building-integrated photovoltaic (BiPV)/phase-change material (PCM) façades have been applied and validated in building energy simulations; however, the dynamic thermal response of these façades has not been investigated. Notably, performance predictions and simulations for systems featuring natural airflows in the façade cavity are important for guiding the decision-making for energy-efficient buildings. To address this challenge in literature, in this work, numerical analyses were conducted, focusing on the climate adaptive reactions of a BiPV façade system coupled with a latent thermal energy storage system, based on a PCM. Numerical methods for determining the PCM heat transfer were evaluated, including their limitations. The thermodynamic reactions of two BiPV façade concepts were comparatively studied using two simulation domains: building energy simulations and computational fluid dynamics. The reliability of the theoretical methods was also evaluated. Good agreement between the simulation results and experimental data was noted through dynamic outdoor tests, empirically validating the study; standard statistical indicators were calculated and employed to assess the consistency between the experimental and simulation results. The used numerical approach can reliably predict the thermo-responsive capabilities of PCM-based BiPV façades with respect to the overall tendencies. The parameter variation techniques revealed modifications in the overall thermal and energy performance of the façade system. The most undesirable instance of overheating was predicted when using RT27; therefore, the PCM is considered inappropriate in this case. [ABSTRACT FROM AUTHOR]