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)

NWO
NWO/WGS bi-monthly meeting

Vysotskiy, V. P. , Filippi, C., & Ryde, U. (2024). Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods. The journal of physical chemistry A, 128(7), 1358-1374. https://doi.org/10.1021/acs.jpca.3c05808

Posenitskiy, E., Chilkuri, V. G., Ammar, A., Hapka, M., Pernal, K. , Shinde, R., Borda, E. J. L. , Filippi, C., Nakano, K., Kohulák, O., Sorella, S., Castro, P. D. O., Jalby, W., López Ríos, P., Alavi, A., & Scemama, A. (2023). TREXIO: A file format and library for quantum chemistry. The Journal of chemical physics, 158(17), Article 174801. https://doi.org/10.1063/5.0148161

Posenitskiy, E., Chilkuri, V. G., Ammar, A., Hapka, M., Pernal, K. , Shinde, R., Borda, E. J. L. , Filippi, C., Nakano, K., Kohulák, O., Sorella, S., Castro, P. D. O., Jalby, W., López Ríos, P., Alavi, A., & Scemama, A. (2023). Trexio: A File Format and Library for Quantum Chemistry. ArXiv.org. https://doi.org/10.48550/arXiv.2302.14793

Shinde, R. L., Landinez Borda, E. J., Shepard, S., Cuzzocrea, A., Scemama, A. , & Filippi, C. (2022). Championing stochastic electronic structure methods with CHAMP. Poster session presented at Psi-k Conference 2022, Lausanne, Switzerland. https://doi.org/10.5281/zenodo.7107334

Van Rhijn, J. , Filippi, C., De Palo, S., & Moroni, S. (2022). Energy Derivatives in Real-Space Diffusion Monte Carlo. Journal of chemical theory and computation, 18(1), 118-123. https://doi.org/10.1021/acs.jctc.1c00496

Shepard, S., Panadés-Barrueta, R. L., Moroni, S., Scemama, A. , & Filippi, C. (2022). Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization. Journal of chemical theory and computation, 18(11), 6722-6731. https://doi.org/10.1021/acs.jctc.2c00769

Cuzzocrea, A. (2022). From vertical excitations towards excited-state relaxation: a journey with quantum Monte Carlo. [PhD Thesis - Research UT, graduation UT, University of Twente]. University of Twente. https://doi.org/10.3990/1.9789036554947

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

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