Selected Publications

More Publications

  • Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistry
    J. Comput. Chem. 43, 1104 (2022)

    Details PDF Project Journal Abstract

  • Hubbard-corrected oxide formation enthalpies without adjustable parameters
    J. Phys. Commun. 6, 035009 (2022)

    Details PDF Project Journal Abstract

  • MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximation
    J. Comput. Chem. 42, 2004 (2021)

    Details PDF Project Journal Abstract

  • Accuracy of XAS theory for unraveling structural changes of adsorbates: CO on Ni(100)
    AIP Advances 10, 115014 (2020)

    Details PDF Project Journal Abstract

  • High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors
    ISCIENCE 16, 270 (2019)

    Details PDF Project Journal Abstract


Ultrafast Catalysis

Simulating and understanding charge transfer and ultrashort-lived excitations in surface femtochemistry.

Exchange-correlation Functionals

Development of exchange-correlation functionals with improved description of bulk thermodynamics and surface reaction energetics.

Solid-state Batteries

Modeling of solid-state electrolyte and inter-phase stabilities and charge double layers at electrode interfaces for potential all-solid-state Li-ion batteries.

Perovskite Light Absorbers

Method development and computational search for new perovskite structure light absorbers for use in solar cells or as water-splitting photocatalysts.

Thermionic Emission

Ab initio-based design of new stable materials with high thermionic emission currents for use as energy converters or cathodes.

Computational Lattice Dynamics

Simulation of ionic diffusion in energy storage materials and efficient calculation of phonon free energies for materials stability predictions.


Johannes Voss is regular guest lecturer at Stanford in electronic structure and heterogeneous catalysis classes (CHEMENG-444-01/ENERGY-256-01 and CHEMENG 142/242).

Topics covered include the basics of density functional theory & beyond and how this method can be applied to predict reaction rates, thermodynamic stabilities, and other materials properties.

For information on the accompanying exercises see the TA-maintained website (initiated by Charlie Tsai).