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  • Curing the divergence in time-dependent density functional quadratic response theory, D. Dar, S. Roy, N. T. Maitra, submitted (2022), arXiv version
  • Exact Factorization Adventures: A Promising Approach for Non-Bound States, E. Villaseco Arribas, F. Agostini, N. T. Maitra, Molecules (2022), 27(13), 4002, arXiv versionjournal version
  • The Exact Exchange-Correlation Potential in Time-Dependent Density Functional Theory: Choreographing Electrons with Steps and Peaks, D. Dar, L. Lacombe, N. T. Maitra, Chemical Physics Reviews 3, 031307 (2022), journal version, arXiv version 
  • Exact-Factorization-Based Surface-Hopping for Multi-State Dynamics, P. Vindel Zandbergen, S. Matsika, N. T. Maitra, J. Phys. Chem. Lett. 13, 1785 (2022), arXiv version, journal version
  • Analysis of the Classical Trajectory Treatment of Photon Dynamics for Polaritonic Phenomena, B. Rosenzweig, N. M. Hoffmann, L. Lacombe, and N. T. Maitra, J. Chem. Phys. 156, 054101 (2022), arXiv version, journal version, supplementary material, movie-MTE, movie-tdpes
  • Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory, N. T. Maitra, Ann. Rev. Phys. Chem. 73, 117 (2022), journal version ,arxiv version



  • Developing New and Understanding Old Approximations in TDDFT, L. Lacombe and N. T. Maitra, Faraday Discussions 224, 382 (2020), journal version, arXiv version
  • Effect of Many Modes on Self-Polarization and Photochemical Suppression in Cavities, N. M. Hoffmann, L. Lacombe, A. Rubio, N. T. Maitra, J. Chem. Phys. 153, 104103 (2020), journal version, arXiv version
  • Embedding via the Exact Factorization Approach, L. Lacombe and N. T. Maitra, Phys. Rev. Lett. 124, 206401 (2020), journal version, arXiv version
  • Exact Potential Energy Surface for Molecules in Cavities, L. Lacombe, N. M. Hoffmann, and N. T. Maitra, Phys. Rev. Lett. 123, 083201 (2019), journal version, arXiv version

Earlier Publications

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