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
7701 2017 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
283 2007 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
253 2008 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
196 2013 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
181 2010 TA Pham, HV Nguyen, D Rocca, G Galli
Physical Review B—Condensed Matter and Materials Physics 87 (15), 155148, 2013
178 2013 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
176 2009 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
175 2011 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—Condensed Matter and Materials Physics 85 (8), 081101, 2012
155 2012 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
101 2009 Optical properties of tungsten trioxide from first-principles calculations Y Ping, D Rocca, G Galli
Physical Review B—Condensed Matter and Materials Physics 87 (16), 165203, 2013
99 2013 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
95 2017 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
84 2013 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
76 2014 Self-consistent potential correction for charged periodic systems M Chagas da Silva, M Lorke, B Aradi, M Farzalipour Tabriz, T Frauenheim, ...
Physical review letters 126 (7), 076401, 2021
67 2021 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—Condensed Matter and Materials Physics 85 (4), 045116, 2012
67 2012 High-energy excitations in silicon nanoparticles A Gali, M Voros, D Rocca, GT Zimanyi, G Galli
Nano letters 9 (11), 3780-3785, 2009
49 2009 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
47 2018 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
46 2019 Adsorption of NO, NO2 , CO, H2 O 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
46 2018 
Giulia GalliLiew Family Professor of Molecular Engineering, Professor of Chemistry,University of ChicagoEmail verificata su uchicago.edu