Research Record

• Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics ENERGY & ENVIRONMENTAL SCIENCE, 2025, v.18 no.9, 4431-4446
  SCIE Scopus dColl.
• A Hole-Selective Self-Assembled Monolayer for Both Efficient Perovskite and Organic Solar Cells Langmuir, 2024, v.40 no.9, 4772-4778
  SCIE Scopus dColl.
• Has generative artificial intelligence solved inverse materials design? Matter, 2024, v.7 no.7, 2355-2367
  SCIE Scopus dColl.
• Interplay between strain and charge in Cu(In,Ga)Se2 flexible photovoltaics npj Flexible Electronics, 2024, v.8 no.1, 58
  SCIE Scopus dColl.
• Machine-learning structural reconstructions for accelerated point defect calculations npj Computational Materials, 2024, v.10 no.1, 121
  SCIE Scopus dColl.
• Molecularly Engineered Self-Assembled Monolayers as Effective Hole-Selective Layers for Organic Solar Cells ACS Applied Energy Materials, 2024, v.7 no.3, 1306-1312
  SCIE Scopus dColl.
• Open computational materials science Nature Materials, 2024, v.23 no.1, 16-17
  SCIE Scopus dColl.
• Photo-ferroelectric perovskite interfaces for boosting VOC in efficient perovskite solar cells Nature Communications, 2024, v.15 no.1, 8753
  SCIE Scopus dColl.
• Race to the bottom: Bayesian optimisation for chemical problems Digital Discovery, 2024, v.3 no.6, 1086-1100
  Scopus dColl.
• Sulfur Vacancies Limit the Open-Circuit Voltage of Sb₂S₃ Solar Cells ACS ENERGY LETTERS, 2024, v.10 no.1, 161-167
  SCIE Scopus dColl.
• Accelerated chemical science with AI Digital Discovery, 2023, v.3 no.1, 23-33
  Scopus dColl.
• Exploring the High-Temperature Stabilization of Cubic Zirconia from Anharmonic Lattice Dynamics Crystal Growth and Design, 2023, v.23 no.5, 3314-3319
  SCIE Scopus dColl.
• Four-electron negative- U vacancy defects in antimony selenide Physical Review B, 2023, v.108 no.13, 134102
  SCIE Scopus dColl.
• From Cubic to Hexagonal: Electronic Trends across Metal Halide Perovskite Polytypes JOURNAL OF PHYSICAL CHEMISTRY C, 2023, v.127 no.26, 12695-12701
  SCIE Scopus dColl.
• Imperfections are not 0 K: free energy of point defects in crystals Chemical Society Reviews, 2023, v.52 no.17, 5812-5826
  SCIE Scopus dColl.
• Inhomogeneous Defect Distribution in Mixed-Polytype Metal Halide Perovskites ACS Energy Letters, 2023, v.8 no.1, 356-360
  SCIE Scopus dColl.
• Low-Cost Vibrational Free Energies in Solid Solutions with Machine Learning Force Fields Journal of Physical Chemistry Letters, 2023, v.14 no.51, 11618-11624
  SCIE Scopus dColl.
• Microscopic Origin of Electrochemical Capacitance in Metal-Organic Frameworks Journal of the American Chemical Society, 2023, v.145 no.26, 14529-14538
  SCIE Scopus dColl.
• Mixed-Cation Vacancy-Ordered Perovskites (Cs2Ti1-xSnxX6; X = I or Br): Low-Temperature Miscibility, Additivity, and Tunable Stability Journal of Physical Chemistry C, 2023, v.127 no.43, 21399-21409
  SCIE Scopus dColl.
• Models of Oxygen Occupancy in Lead Phosphate Apatite Pb₁₀(PO₄)₆O ACS ENERGY LETTERS, 2023, v.8 no.9, 3941-3944
  SCIE Scopus dColl.
• Models of Polaron Transport in Inorganic and Hybrid Organic-Inorganic Titanium Oxides Chemistry of Materials, 2023, v.35 no.9, 3652-3659
  SCIE Scopus dColl.
• Models of orientational disorder in hybrid organic-inorganic piezoelectric materials JOURNAL OF MATERIALS CHEMISTRY C, 2023, v.11 no.26, 8885-8891
  Scopus dColl.
• Nature of the Superionic Phase Transition of Lithium Nitride from Machine Learning Force Fields Chemistry of Materials, 2023, v.35 no.15, 6133-6140
  SCIE Scopus dColl.
• Phase Transitions, Dielectric Response, and Nonlinear Optical Properties of Aziridinium Lead Halide Perovskites Chemistry of Materials, 2023, v.35 no.22, 9725-9738
  SCIE Scopus dColl.
• Structural Dynamics Descriptors for Metal Halide Perovskites JOURNAL OF PHYSICAL CHEMISTRY C, 2023, v.127 no.38, 19141-19151
  SCIE Scopus dColl.