Katja Belova

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simulation quantum computing machine learning computational chemistry software development chemical simulation cloud-native platform battery materials energy storage multiscale simulations material discovery quantum chemistry polymer properties lubricant optimization catalysis processes hydrogen fuel cells high-throughput screening optical response electrode materials electrolyte formulations structural modifications physical properties chemical formulations ai-driven predictions surface interactions mechanical properties thermal management dynamics simulations ionic conductivity dopant effects feature prediction quantum nanoreactor experimental scenarios additives formulation reaction discovery material properties perspective modeling & simulation property predictions surface adsorption sustainability in r&d solid-state batteries data-driven design electronic structure optimization light-matter interaction emission spectroscopy binding strength structural defects cross-linking effects viscosity predictions thermal stability adsorption energies recycling materials artificial intelligence information technology & services oil & energy