prof.dr. C. Filippi (Claudia)

Engineering & Materials Science

# Excitation Energy
# Excited States
# Ground State
# Wave Functions

Chemistry

# Excited State
# Wave Function

Physics & Astronomy

# Excitation
# Wave Functions

Faculty of Science and Technology (TNW), Computational Chemical Physics (CCP)

Cuzzocrea, A., Moroni, S., Scemama, A. , & Filippi, C. (2022). Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes. Journal of chemical theory and computation, 18(2), 1089-1095. https://doi.org/10.1021/acs.jctc.1c01162

Dash, M., Moroni, S. , Filippi, C., & Scemama, A. (2021). Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene. Journal of chemical theory and computation, 17(6), 3426-3434. https://doi.org/10.1021/acs.jctc.1c00212

Feldt, J. , & Filippi, C. (2020). Excited-state calculations with quantum Monte Carlo. In Quantum Chemistry and Dynamics of Excited States: Methods and Applications (pp. 1). Wiley. https://doi.org/10.1002/9781119417774.ch8

Cuzzocrea, A., Scemama, A. , Briels, W. J., Moroni, S. , & Filippi, C. (2020). Variational Principles in Quantum Monte Carlo: The Troubled Story of Variance Minimization. Journal of chemical theory and computation, 16(7), 4203-4212. https://doi.org/10.1021/acs.jctc.0c00147

Dash, M. (2020). Accurate excited states with quantum Monte Carlo: looking beyond conventions. University of Twente. https://doi.org/10.3990/1.9789036550826

Dash, M. , Feldt, J., Moroni, S., Scemama, A. , & Filippi, C. (2019). Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries. Journal of chemical theory and computation, 15(9), 4896-4906. https://doi.org/10.1021/acs.jctc.9b00476

Nifosì, R., Mennucci, B. , & Filippi, C. (2019). The key to the yellow-to-cyan tuning in the green fluorescent protein family is polarisation. Physical chemistry chemical physics, 21(35), 18988-18998. https://doi.org/10.1039/c9cp03722e

Zulfikri, H., Koenis, M. A. J., Lerch, M. M., Di Donato, M., Szymański, W. , Filippi, C., Feringa, B. L., & Buma, W. J. (2019). Taming the complexity of donor-acceptor stenhouse adducts: Infrared motion pictures of the complete switching pathway. Journal of the American Chemical Society, 141(18), 7376-7384. https://doi.org/10.1021/jacs.9b00341

Cuzzocrea, A. , Feldt, J., Moroni, S., Scemama, A. , & Filippi, C. (2018). Finding the key to accurate excited states in quantum Monte Carlo. Poster session presented at 6th CHemistry As INnovating Science Conference, CHAINS 2018, Veldhoven, Netherlands.

Dash, M. , & Filippi, C. (2018). Modeling photo-excitations: Let’s play dice!. Poster session presented at MESA+ meeting 2018, Enschede, Netherlands.

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