Expertises
Engineering & Materials Science
# Excitation Energy
# Excited States
# Ground State
# Wave Functions
Chemistry
# Excited State
# Wave Function
Physics & Astronomy
# Excitation
# Wave Functions
Verbonden aan
Publicaties
Recent
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
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
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Vakken Collegejaar 2022/2023
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Vakken Collegejaar 2021/2022
Contactgegevens
Bezoekadres
Universiteit Twente
Faculty of Science and Technology
Carré
(gebouwnr. 15), kamer C4031
Hallenweg 23
7522NH Enschede
Postadres
Universiteit Twente
Faculty of Science and Technology
Carré
C4031
Postbus 217
7500 AE Enschede