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Flatiron Institute Initiative for Computational Catalysis

Initiative for Computational Catalysis: Publications

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  1. Nonperturbative mass renormalization effects in nonrelativistic quantum electrodynamics

    Physical Review Research, January 23, 2025

    Davis M. Welakuh, Vasil Rokaj, Michael Ruggenthaler, and A. Rubio

  2. Simulating anharmonic vibrational polaritons beyond the long wavelength approximation.

    The Journal of Chemical Physics, arxiv:2409.07992, January 7, 2025

    Dipti Jasrasaria, Arkajit Mandal, David R Reichman, and Timothy C Berkelbach

  3. Cavity electrodynamics of van der Waals heterostructures.

    Nature Physics, arxiv:2403.19745, 2025

    Gunda Kipp, Hope M Bretscher, Benedikt Schulte, Dorothee Herrmann, Kateryna Kusyak, Matthew W Day, et al.

  4. Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory.

    Faraday Discussions, arxiv:2309.14651, November 6, 2024

    Hong-Zhou Ye and Timothy C Berkelbach

  5. Periodic Local Coupled-Cluster Theory for Insulators and Metals.

    Journal of Chemical Theory and Computation, arxiv:2407.11258, October 22, 2024

    Hong-Zhou Ye and Timothy C Berkelbach

  6. Spontaneous emergence of phonon angular momentum through hybridization with magnons

    arxiv:2410.10693, October 14, 2024

    Honglie Ning, Tianchuang Luo, Batyr Ilyas, Emil Viñas Boström, Jaena Park, Junghyun Kim, et al.

  7. Reaction Rate Theory for Electric Field Catalysis in Solution.

    Journal of the American Chemical Society, September 25, 2024

    Sohang Kundu and Timothy C Berkelbach

  8. Reaction Rate Theory for Electric Field Catalysis in Solution

    Journal of the American Chemical Society, September 5, 2024

    Sohang Kundu and T. Berkelbach

  9. Effective Equilibrium Theory of Quantum Light-Matter Interaction in Cavities: Extended Systems and the Long Wavelength Approximation

    arxiv:2312.17374, December 28, 2023

    Mark Kamper Svendsen, Michael Ruggenthaler, Hannes Hübener, Christian Schäfer, Martin Eckstein, A. Rubio, et al.

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