Ekaterina Spirande

most citedAutomated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics

1 citations · 1 across the 1 of their papers we have counts for

collaborators

2 papers

cond-mat.mtrl-sci2026

Thermal expansion mechanisms, heat transport, and band-gap renormalization in strongly anharmonic Rb $_{2}$ SO $_{4}$ , Rb $_{2}$ Ca $_{2}$ (SO $_{4}$ ) $_{3}$ , and Ba $_{3}$ Lu(BO $_{3}$ ) $_{3}$ from machine-learned interatomic potentials

Ekaterina Spirande, Rustam Arabov, Sofya Demina +2

Rb $_{2}$ SO $_{4}$ , Rb $_{2}$ Ca $_{2}$ (SO $_{4}$ ) $_{3}$ , and Ba $_{3}$ Lu(BO $_{3}$ ) $_{3}$ are structurally complex materials whose thermal expansion has been interpreted, on the basis of high-temperature x…

cond-mat.mtrl-sci2025★ 1 cited

Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics

Ekaterina Spirande, Timofei Miryashkin, Andrei Kolmakov +1

Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anhar…

Thermal expansion mechanisms, heat transport, and band-gap renormalization in strongly anharmonic Rb2​SO4​, Rb2​Ca2​(SO4​)3​, and Ba3​Lu(BO3​)3​ from machine-learned interatomic potentials

Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics

Thermal expansion mechanisms, heat transport, and band-gap renormalization in strongly anharmonic Rb $_{2}$ SO $_{4}$ , Rb $_{2}$ Ca $_{2}$ (SO $_{4}$ ) $_{3}$ , and Ba $_{3}$ Lu(BO $_{3}$ ) $_{3}$ from machine-learned interatomic potentials