Articles with public access mandates - Dario RoccaLearn more
Not available anywhere: 2
Ab initio optoelectronic properties of silicon nanoparticles: Excitation energies, sum rules, and Tamm–Dancoff approximation
D Rocca, M Vörös, A Gali, G Galli
Journal of Chemical Theory and Computation 10 (8), 3290-3298, 2014
Mandates: Hungarian Academy of Sciences
Elastic and mechanical properties of cubic diamond and silicon using density functional theory and the random phase approximation
M Barhoumi, D Rocca, M Said, S Lebègue
Solid State Communications 324, 114136, 2021
Mandates: Agence Nationale de la Recherche
Available somewhere: 27
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
Mandates: US National Science Foundation, US Department of Energy, Swiss National …
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
Mandates: US National Science Foundation, US Department of Energy
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
Mandates: US National Institutes of Health, German Research Foundation
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
Mandates: German Research Foundation, European Commission
High-energy excitations in silicon nanoparticles
A Gali, M Voros, D Rocca, GT Zimanyi, G Galli
Nano letters 9 (11), 3780-3785, 2009
Mandates: Hungarian Scientific Research Fund
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
Mandates: Agence Nationale de la Recherche
Germanium nanoparticles with non-diamond core structures for solar energy conversion
M Vörös, S Wippermann, B Somogyi, A Gali, D Rocca, G Galli, GT Zimanyi
Journal of Materials Chemistry A 2 (25), 9820-9827, 2014
Mandates: German Research Foundation
Dimensionality and anisotropicity dependence of radiative recombination in nanostructured phosphorene
F Wu, D Rocca, Y Ping
Journal of Materials Chemistry C 7 (41), 12891-12897, 2019
Mandates: US National Science Foundation, US Department of Energy, Agence Nationale de …
Bathochromic Shift in the UV–visible absorption spectra of phenols at ice surfaces: insights from first-principles calculations
FC Bononi, Z Chen, D Rocca, O Andreussi, T Hullar, C Anastasio, ...
The Journal of Physical Chemistry A 124 (44), 9288-9298, 2020
Mandates: US National Science Foundation
Anisotropic excitons reveal local spin chain directions in a van der Waals antiferromagnet
DS Kim, D Huang, C Guo, K Li, D Rocca, FY Gao, J Choe, D Lujan, ...
Advanced Materials 35 (19), 2206585, 2023
Mandates: US National Science Foundation, US Department of Energy, US Department of …
Electronic properties of several two dimensional halides from ab initio calculations
M Barhoumi, A Abboud, L Debbichi, M Said, T Björkman, D Rocca, ...
Beilstein journal of nanotechnology 10 (1), 823-832, 2019
Mandates: Agence Nationale de la Recherche
Role of solvent in the energy level alignment of dye-sensitized NiO interfaces
S Piccinin, D Rocca, M Pastore
The Journal of Physical Chemistry C 121 (40), 22286-22294, 2017
Mandates: Government of Italy
Photodecay of guaiacol is faster in ice, and even more rapid on ice, than in aqueous solution
T Hullar, FC Bononi, Z Chen, D Magadia, O Palmer, T Tran, D Rocca, ...
Environmental Science: Processes & Impacts 22 (8), 1666-1677, 2020
Mandates: US National Science Foundation
Beyond conformational control: effects of noncovalent interactions on molecular electronic properties of conjugated polymers
B Liu, D Rocca, H Yan, D Pan
Jacs Au 1 (12), 2182-2187, 2021
Mandates: National Natural Science Foundation of China, Research Grants Council, Hong Kong
Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties
D Rocca, A Dixit, M Badawi, S Lebègue, T Gould, T Bučko
Physical Review Materials 3 (4), 040801, 2019
Mandates: Agence Nationale de la Recherche
Solving the Schrödinger Equation in the Configuration Space with Generative Machine Learning
B Herzog, B Casier, S Lebègue, D Rocca
Journal of Chemical Theory and Computation 19 (9), 2484-2490, 2023
Mandates: European Commission, Agence Nationale de la Recherche
Norbornadiene/Quadricyclane System in the Spotlight: The Role of Rydberg States and Dynamic Electronic Correlation in a Solar‐Thermal Building Block
F Coppola, M Nucci, M Marazzi, D Rocca, M Pastore
ChemPhotoChem 7 (4), e202200214, 2023
Mandates: Government of Spain
Two new ternary chalcogenides Ba2ZnQ3 (Q = Se, Te) with chains of ZnQ4 tetrahedra: syntheses, crystal structure, and optical and electronic properties
J Prakash, A Mesbah, J Beard, D Rocca, S Lebègue, CD Malliakas, ...
Zeitschrift für Naturforschung B 71 (5), 425-429, 2016
Mandates: US Department of Energy
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