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Dario Rocca
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Advanced capabilities for materials modelling with Quantum ESPRESSO
P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ...
Journal of Physics: Condensed Matter 29 (46), 465901, 2017
56252017
Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods
S Sorella, M Casula, D Rocca
The Journal of chemical physics 127 (1), 2007
2612007
Turbo charging time-dependent density-functional theory with Lanczos chains
D Rocca, R Gebauer, Y Saad, S Baroni
The Journal of Chemical Physics 128 (15), 2008
2432008
Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory
Y Ping, D Rocca, G Galli
Chemical Society Reviews 42 (6), 2437-2469, 2013
1852013
Ab initio calculation of van der Waals bonded molecular crystals
D Lu, Y Li, D Rocca, G Galli
Physical review letters 102 (20), 206411, 2009
1722009
Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory
D Rocca, D Lu, G Galli
The Journal of chemical physics 133 (16), 2010
1662010
turboTDDFT–A code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory
OB Malcıoğlu, R Gebauer, D Rocca, S Baroni
Computer Physics Communications 182 (8), 1744-1754, 2011
1492011
G W calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods
TA Pham, HV Nguyen, D Rocca, G Galli
Physical Review B 87 (15), 155148, 2013
1462013
Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory
HV Nguyen, TA Pham, D Rocca, G Galli
Physical Review B 85 (8), 081101, 2012
1312012
Time-dependent density functional theory study of squaraine dye-sensitized solar cells
D Rocca, R Gebauer, F De Angelis, MK Nazeeruddin, S Baroni
Chemical Physics Letters 475 (1-3), 49-53, 2009
982009
Optical properties of tungsten trioxide from first-principles calculations
Y Ping, D Rocca, G Galli
Physical Review B 87 (16), 165203, 2013
922013
First-principles engineering of charged defects for two-dimensional quantum technologies
F Wu, A Galatas, R Sundararaman, D Rocca, Y Ping
Physical Review Materials 1 (7), 071001, 2017
772017
High-pressure core structures of Si nanoparticles for solar energy conversion
S Wippermann, M Vörös, D Rocca, A Gali, G Zimanyi, G Galli
Physical review letters 110 (4), 046804, 2013
772013
turboTDDFT 2.0—Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory
X Ge, SJ Binnie, D Rocca, R Gebauer, S Baroni
Computer Physics Communications 185 (7), 2080-2089, 2014
632014
Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems
D Rocca, Y Ping, R Gebauer, G Galli
Physical Review B 85 (4), 045116, 2012
592012
High-energy excitations in silicon nanoparticles
A Gali, M Voros, D Rocca, GT Zimanyi, G Galli
Nano letters 9 (11), 3780-3785, 2009
472009
Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions
J Claudot, WJ Kim, A Dixit, H Kim, T Gould, D Rocca, S Lebègue
The Journal of chemical physics 148 (6), 2018
452018
Self-consistent potential correction for charged periodic systems
MC Da Silva, M Lorke, B Aradi, MF Tabriz, T Frauenheim, A Rubio, ...
Physical review letters 126 (7), 076401, 2021
432021
Adsorption of NO, NO2, CO, H2O and CO2 over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation
EP Hessou, WG Kanhounnon, D Rocca, H Monnier, C Vallières, ...
Theoretical Chemistry Accounts 137, 1-12, 2018
422018
Computing RPA adsorption enthalpies by machine learning thermodynamic perturbation theory
B Chehaibou, M Badawi, T Bucko, T Bazhirov, D Rocca
Journal of Chemical Theory and Computation 15 (11), 6333-6342, 2019
382019
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