Dario Rocca

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Giulia GalliLiew Family Professor of Molecular Engineering, Professor of Chemistry,University of ChicagoVerified email at uchicago.edu
Yuan Ping (平远）Associate professor, University of Wisconsin-Madison, University of California, Santa CruzVerified email at wisc.edu
Ralph GebauerInternational Centre for Theoretical Physics (ICTP)Verified email at ictp.it
Stefano Baroniprofessor of theoretical condensed-matter physics, SISSA, TriesteVerified email at sissa.it
Marton VorosStaff Engineer, Samsung Semiconductor, IncVerified email at samsung.com
Tomas BuckoComenius university in Bratislava, Slovak academy of sciencesVerified email at uniba.sk
Anant DixitUniversité de LorraineVerified email at univ-lorraine.fr
Deyu LuBrookhaven National LaboratoryVerified email at bnl.gov
Julien ClaudotICGM UMR 5253 - Université de MontpellierVerified email at univ-lorraine.fr
Mohamed BarhoumiUniversity of Monastir, Faculté des Sciences de Monastir, LMCN (Tunisia).Verified email at fsm.rnu.tn
Maurício C. SilvaVerified email at univ-lorraine.fr
Won June KimAssistant Professor, Department of Biology and Chemistry, Changwon National UniversityVerified email at changwon.ac.kr
Davide DonadioUniversity of California DavisVerified email at ucdavis.edu
Bastien CasierUniversité de Lorraine - Laboratoire de Physique et Chimie ThéoriquesVerified email at univ-lorraine.fr
Basile HerzogVerified email at univ-lorraine.fr
Angel RubioDirector Max Planck for the Structure and Dynamics of Matter, Hamburg and Professor of Physics UHHVerified email at mpsd.mpg.de
Thomas FrauenheimProfessor für Computational Materials ScienceVerified email at bccms.uni-bremen.de
Bilal ChehaibouPhD student in Physics, Université de LorraineVerified email at univ-lille.fr
Timur Bazhirov, Ph.D.Founder / CEO - Mat3ra.com (prev. Exabyte.io)Verified email at mat3ra.com
Minho KimKyung Hee University, Department of Applied ChemistryVerified email at khu.ac.kr

Dario Rocca

QC Ware Corporation, Palo Alto

Verified email at qcware.com - Homepage

Computational Condensed Matter Physics Machine Learning for Chemistry Quantum Computing


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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	5869	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	267	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	244	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	185	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	172	2009
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	167	2010
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	152	2011
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	149	2013
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	134	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	98	2009
Optical properties of tungsten trioxide from first-principles calculations Y Ping, D Rocca, G Galli Physical Review B 87 (16), 165203, 2013	93	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	78	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	78	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	63	2014
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	60	2012
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	47	2021
High-energy excitations in silicon nanoparticles A Gali, M Voros, D Rocca, GT Zimanyi, G Galli Nano letters 9 (11), 3780-3785, 2009	47	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	45	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	43	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	40	2019

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