| 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 | 8123 | 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 | 290 | 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 | 256 | 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 | 198 | 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 | 186 | 2010 |
| 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—Condensed Matter and Materials Physics 87 (15), 155148, 2013 | 179 | 2013 |
| 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 | 179 | 2011 |
| 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 | 177 | 2009 |
| 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 | 102 | 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 | 101 | 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 | 99 | 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 | 85 | 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 | 79 | 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 | 72 | 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 | 70 | 2012 |
| High-energy excitations in silicon nanoparticles A Gali, M Voros, D Rocca, GT Zimanyi, G Galli Nano letters 9 (11), 3780-3785, 2009 | 50 | 2009 |
| 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 | 47 | 2019 |
| 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 |
| 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 | 46 | 2018 |
Giulia GalliLiew Family Professor of Molecular Engineering, Professor of Chemistry,University of ChicagoVerified email at uchicago.edu