Articles with public access mandates - Matteo CococcioniLearn more
Not available anywhere: 3
Dispersible exfoliated zeolite nanosheets and their application as a selective membrane
K Varoon Agrawal, X Zhang, B Elyassi, DD Brewer, M Gettel, S Kumar, ...
Science 334 (6052), 72-75, 2011
Mandates: Science Foundation Ireland
Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals
A Ferretti, I Dabo, M Cococcioni, N Marzari
Physical Review B 89 (19), 195134, 2014
Mandates: Government of Italy
Energy level alignment at the cobalt phosphate/electrolyte interface: Intrinsic stability vs interfacial chemical reactions in 5 V lithium ion batteries
G Cherkashinin, R Eilhardt, S Nappini, M Cococcioni, I Pis, S Dal Zilio, ...
ACS Applied Materials & Interfaces 14 (1), 543-556, 2021
Mandates: German Research Foundation, European Commission, Government of Italy
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 …
Hubbard parameters from density-functional perturbation theory
I Timrov, N Marzari, M Cococcioni
Physical Review B 98 (8), 085127, 2018
Mandates: Swiss National Science Foundation
Spin-State Crossover and Hyperfine Interactions of Ferric Iron in Perovskite
H Hsu, P Blaha, M Cococcioni, RM Wentzcovitch
Physical Review Letters 106 (11), 118501, 2011
Mandates: Austrian Science Fund
Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
I Timrov, N Marzari, M Cococcioni
Physical Review B 103 (4), 045141, 2021
Mandates: Swiss National Science Foundation, European Commission, Government of Italy
Vibrational properties of MnO and NiO from DFT -based density functional perturbation theory
A Floris, S de Gironcoli, EKU Gross, M Cococcioni
Physical Review B—Condensed Matter and Materials Physics 84 (16), 161102, 2011
Mandates: German Research Foundation
First-principles Hubbard U approach for small molecule binding in metal-organic frameworks
GW Mann, K Lee, M Cococcioni, B Smit, JB Neaton
The Journal of chemical physics 144 (17), 2016
Mandates: US Department of Energy, Swiss National Science Foundation, US National …
Self-consistent study of oxygen vacancies in
C Ricca, I Timrov, M Cococcioni, N Marzari, U Aschauer
Physical review research 2 (2), 023313, 2020
Mandates: Swiss National Science Foundation
Thermoelasticity of Fe2+‐bearing bridgmanite
G Shukla, Z Wu, H Hsu, A Floris, M Cococcioni, RM Wentzcovitch
Geophysical Research Letters 42 (6), 1741-1749, 2015
Mandates: National Natural Science Foundation of China
HP–A code for the calculation of Hubbard parameters using density-functional perturbation theory
I Timrov, N Marzari, M Cococcioni
Computer Physics Communications 279, 108455, 2022
Mandates: Swiss National Science Foundation, European Commission, Government of Italy
Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials
A Floris, I Timrov, B Himmetoglu, N Marzari, S de Gironcoli, M Cococcioni
Physical Review B 101 (6), 064305, 2020
Mandates: Swiss National Science Foundation, German Research Foundation, Government of …
Energetics and cathode voltages of olivines (, Mn) from extended Hubbard functionals
M Cococcioni, N Marzari
Physical Review Materials 3 (3), 033801, 2019
Mandates: Swiss National Science Foundation, European Commission
Thermoelasticity of Fe3+‐ and Al‐bearing bridgmanite: Effects of iron spin crossover
G Shukla, M Cococcioni, RM Wentzcovitch
Geophysical Research Letters 43 (11), 5661-5670, 2016
Mandates: US National Science Foundation
Self-consistent site-dependent DFT+ study of stoichiometric and defective
C Ricca, I Timrov, M Cococcioni, N Marzari, U Aschauer
Physical Review B 99 (9), 094102, 2019
Mandates: Swiss National Science Foundation
Ab Initio Electron-Phonon Interactions in Correlated Electron Systems
JJ Zhou, J Park, I Timrov, A Floris, M Cococcioni, N Marzari, M Bernardi
Physical review letters 127 (12), 126404, 2021
Mandates: US National Science Foundation, US Department of Energy, Swiss National …
Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen
Y Xiong, QT Campbell, J Fanghanel, CK Badding, H Wang, ...
Energy & Environmental Science 14 (4), 2335-2348, 2021
Mandates: US National Science Foundation, US Department of Energy, Swiss National …
Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
I Timrov, F Aquilante, L Binci, M Cococcioni, N Marzari
Physical Review B 102 (23), 235159, 2020
Mandates: Swiss National Science Foundation, European Commission
calculations of phase relations in FeO
Y Sun, M Cococcioni, RM Wentzcovitch
Physical Review Materials 4 (6), 063605, 2020
Mandates: US National Science Foundation, US Department of Energy
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