PhD in Chemical and Materials Sciences

SELECTED PAPERS

1. Gelin, M. F.; Velardo, A.; Borrelli, R. Efficient Quantum Dynamics Simulations of Complex Molecular Systems: A Unified Treatment of Dynamic and Static Disorder. J. Chem. Phys. 2021, 155 (13), 134102. https://doi.org/10.1063/5.0065896.

    
2. Gelin, M. F.; Borrelli, R. Simulation of Nonlinear Femtosecond Signals at Finite Temperature via a Thermo Field Dynamics-Tensor Train Method: General Theory and Application to Time- and Frequency-Resolved Fluorescence of the Fenna–Matthews–Olson Complex. J. Chem. Theory Comput. 2021. https://doi.org/10.1021/acs.jctc.1c00158.

    
3. Borrelli, R.; Dolgov, S. Expanding the Range of Hierarchical Equations of Motion by Tensor-Train Implementation. J. Phys. Chem. B 2021, 125 (20), 5397–5407. https://doi.org/10.1021/acs.jpcb.1c02724.

    
4. Naim, W.; Novelli, V.; Nikolinakos, I.; Barbero, N.; Dzeba, I.; Grifoni, F.; Ren, Y.; Alnasser, T.; Velardo, A.; Borrelli, R.; Haacke, S.; Zakeeruddin, S. M.; Graetzel, M.; Barolo, C.; Sauvage, F. Transparent and Colorless Dye-Sensitized Solar Cells Exceeding 75% Average Visible Transmittance. JACS Au 2021, 1 (4), 409–426. https://doi.org/10.1021/jacsau.1c00045.

     
5. Borrelli, R.; Gelin, M. F. Finite Temperature Quantum Dynamics of Complex Systems: Integrating Thermo-Field Theories and Tensor-Train Methods. WIREs Computational Molecular Science 2021, 11 (6), e1539. https://doi.org/10.1002/wcms.1539.
6. (1)

   Borrelli, R. Density Matrix Dynamics in Twin-Formulation: An Efficient Methodology Based on Tensor-Train Representation of Reduced Equations of Motion. J. Chem. Phys. 2019, 150 (23), 234102. https://doi.org/10.1063/1.5099416.

    
7. Gelin, M. F.; Borrelli, R.; Domcke, W. Origin of Unexpectedly Simple Oscillatory Responses in the Excited-State Dynamics of Disordered Molecular Aggregates. J. Phys. Chem. Lett. 2019, 10 (11), 2806–2810. https://doi.org/10.1021/acs.jpclett.9b00840.

    
8. Landi, A.; Borrelli, R.; Capobianco, A.; Peluso, A. Transient and Enduring Electronic Resonances Drive Coherent Long Distance Charge Transport in Molecular Wires. J. Phys. Chem. Lett. 2019, 10 (8), 1845–1851. https://doi.org/10.1021/acs.jpclett.9b00650.

    
9. Borrelli, R.; Gelin, M. F. Simulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: An Efficient Method Based on Thermo Field Dynamics. Scientific Reports 2017, 7 (1), 9127. https://doi.org/10.1038/s41598-017-08901-2.

    
10. Borrelli, R.; Gelin, M. F. Quantum Electron-Vibrational Dynamics at Finite Temperature: Thermo Field Dynamics Approach. The Journal of Chemical Physics 2016, 145 (22), 224101. https://doi.org/10.1063/1.4971211.

     
11. Borrelli, R.; Peluso, A. Quantum Dynamics of Electronic Transitions with Gauss-Hermite Wave Packets. The Journal of Chemical Physics 2016, 144 (11), 114102. https://doi.org/10.1063/1.4943538.

     
12. Borrelli, R.; Peluso, A. Quantum Dynamics of Radiationless Electronic Transitions Including Normal Modes Displacements and Duschinsky Rotations: A Second-Order Cumulant Approach. J. Chem. Theory Comput. 2015, 11 (2), 415–422. https://doi.org/10.1021/ct500966c.