Selected Publications

More Publications

  • Machine learning for accuracy in density functional approximations
    J. Comput. Chem. (2024)

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  • Interpretable machine learning models for practical antimonate electrocatalyst performance
    J. Comput. Chem. (2024)

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  • Factors Affecting the Electron Conductivity in Single Crystal Li7La3Zr2O12 and Li7P3S11
    ACS Appl. Energy Mater. 7, 2392 (2024)

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

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

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

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

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

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  • Interfacial challenges in solid-state Li ion batteries
    J. Phys. Chem. Lett. 6, 4599 (2015)

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  • Thermionic current densities from first principles
    J. Chem. Phys. 138, 204701 (2013)

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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).