Our research is at the intersection of fundamental theory of materials, development of accurate electronic structure algorithms and informatics tools aimed at automated computational design of new functional materials. We prioritize relevance for technological applications: solid-state batteries, thermoelectrics, ferroelectrics, 1D/2D quantum electronics, functional polymers and catalysts.


Examples of computations leading to materials design and technology impact

  • Group-theory analytic techniques and descriptors connecting ionic conductivity with crystal symmetry breaking and order-disorder transitions
    • Discovery of new phases of improved Li-ion solid electrolytes (patent WO2013010692)
  • Ab-initio methods for calculating lifetimes of electrons and phonons in semiconductors
    • Synthesis of new high power low-cost thermoelectric alloys (patent WO2015148493)
  • Computational design and screening of catalytic sub-surface alloys
    • New poison-resistant multilayer alloy catalyst for redox flow batteries (patent US9728803)
  • Descriptors for piezoelectricity and alloy interpolation method
    • New Pb-free perovskite alloys near morphotropic phase boundary (patent US 14/331,792)
  • Computational descriptors of electrochemical stability of organic electrolytes
    • Identification of stable electrolytes for advanced batteries (patent US 13/616,320)
  • Ab-initio MD descriptors for screening of ionic conductivity of all known Li-containing oxides
    • Identification of novel ceramic solid electrolytes and cathode coatings (patent filed)
  • Large-scale MD method for correlated transport properties of concentrated salt solutions
    • Screening and synthesis of new family of solid polymer electrolytes (patent filed)
  • Computational Raman and NMR spectroscopy methods and
    • Spectral fingerprint library of organometallic reaction products in battery interfaces