Charge Separation and Charge Carrier Mobility in Photocatalytic Metal-Organic Frameworks
- Maria Fumanal
- Andres Ortega-Guerrero
- et al.
- 2020
- Advanced Functional Materials
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106 results for Ivano Tavernelli
Correlation effects in parallel tempering and the role of the swapping frequency
- Ivano Tavernelli
- 2020
- Physical Chemistry Chemical Physics
Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based Metal-Organic Framework
- Andres Ortega-Guerrero
- Maria Fumanal
- et al.
- 2020
- Chemistry of Materials
Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?
- Igor O. Sokolov
- Panagiotis Kl. Barkoutsos
- et al.
- 2020
- Journal of Chemical Physics
Energy-based descriptors for photo-catalytically active metal-organic framework discovery
- Maria Fumanal
- Gloria Capano
- et al.
- 2020
- Journal of Materials Chemistry A
Local control theory for superconducting qubits
- M. Mališ
- Panagiotis Kl. Barkoutsos
- et al.
- 2019
- Physical Review A
Doping in garnet-type electrolytes: Kinetic and thermodynamic effects from molecular dynamics simulations
- Matthieu Mottet
- Aris Marcolongo
- et al.
- 2019
- Physical Review Materials
Quantum algorithms for electronic structure calculations: Particle-hole Hamiltonian and optimized wave-function expansions
- Panagiotis Kl. Barkoutsos
- Jerome F. Gonthier
- et al.
- 2018
- Physical Review A
Attosecond Pump-Probe Spectroscopy of Charge Dynamics in Tryptophan
- M. Lara-Astiaso
- M. Galli
- et al.
- 2018
- Journal of Physical Chemistry Letters
CT-MQC – a coupled-trajectory mixed quantum/classical method including nonadiabatic quantum coherence effects
- Basile F. E. Curchod
- Federica Agostini
- et al.
- 2018
- European Physical Journal B