COCOCCIONI, MATTEO
COCOCCIONI, MATTEO
DIPARTIMENTO DI FISICA
A DFT study on multivalent cation-exchanged y zeolites as potential selective adsorbent for H2S
2013-01-01 Sung, C. -Y.; Al Hashimi, S.; Mccormick, A.; Cococcioni, M.; Tsapatsis, M.
A non-perturbative treatment of the generalized Su-Schrieffer-Heeger Hamiltonian on a dimer
2000-01-01 Cococcioni, M.; Acquarone, M.
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
2006-01-01 Scherlis, D. A.; Fattebert, J. -L.; Gygi, F.; Cococcioni, M.; Marzari, N.
Ab Initio Electron-Phonon Interactions in Correlated Electron Systems
2021-01-01 Zhou, J. -J.; Park, J.; Timrov, I.; Floris, A.; Cococcioni, M.; Marzari, N.; Bernardi, M.
Accurate and Efficient Calculations on Strongly Correlated Minerals with the LDA+U Method: Review and Perspectives
2010-01-01 Cococcioni, M.
Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals
2022-01-01 Timrov, Iurii; Aquilante, Francesco; Cococcioni, Matteo; Marzari, Nicola
Advanced capabilities for materials modelling with Quantum ESPRESSO
2017-01-01 Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; De Gironcoli, S.; Delugas, P.; Distasio, R. A.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H. -Y.; Kokalj, A.; Kucukbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H. -V.; Otero-De-La-Roza, A.; Paulatto, L.; Ponce, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S.
Alkane metathesis by tantalum metal hydride on ferrierite: A computational study
2011-01-01 Mazar, M. N.; Al-Hashimi, S.; Bhan, A.; Cococcioni, M.
Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions
2016-01-01 Odlyzko, M. L.; Himmetoglu, B.; Cococcioni, M.; Mkhoyan, K. A.
Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals
2014-01-01 Ferretti, A.; Dabo, I.; Cococcioni, M.; Marzari, N.
Calculation of the lattice dynamics and Raman spectra of copper zinc tin chalcogenides and comparison to experiments
2012-01-01 Khare, A.; Himmetoglu, B.; Johnson, M.; Norris, D. J.; Cococcioni, M.; Aydil, E. S.
Car-Parrinello molecular dynamics in the DFT + U formalism: Structure and energetics of solvated ferrous and ferric ions
2007-01-01 Sit, P. H. -L.; Cococcioni, M.; Marzari, N.
Density functional theory in transition-metal chemistry: A self-consistent hubbard U approach
2006-01-01 Kulik, H. J.; Cococcioni, M.; Scherlis, D. A.; Marzari, N.
Density functional theory study on the adsorption of H 2S and other claus process tail gas components on copper- and silver-exchanged Y zeolites
2012-01-01 Sung, C. -Y.; Al Hashimi, S.; Mccormick, A.; Tsapatsis, M.; Cococcioni, M.
DFT calculation and experimental investigation of Mn doping effect in Fe16N2
2016-01-01 Jiang, Y.; Himmetoglu, B.; Cococcioni, M.; Wang, J. -P.
Dispersible exfoliated zeolite nanosheets and their application as a selective membrane
2011-01-01 Varoon, K.; Zhang, X.; Elyassi, B.; Brewer, D. D.; Gettel, M.; Kumar, S.; Lee, J. A.; Maheshwari, S.; Mittal, A.; Sung, C. -Y.; Cococcioni, M.; Francis, L. F.; Mccormick, A. V.; Mkhoyan, K. A.; Tsapatsis, M.
Donor and acceptor levels of organic photovoltaic compounds from first principles
2013-01-01 Dabo, I.; Ferretti, A.; Park, C. -H.; Poilvert, N.; Li, Y.; Cococcioni, M.; Marzari, N.
Electronic structure of pristine and Ni-substituted from near edge x-ray absorption fine structure experiments and first-principles simulations
2020-01-01 Timrov, Iurii; Agrawal, Piyush; Zhang, Xinyu; Erat, Selma; Liu, Riping; Braun, Artur; Cococcioni, Matteo; Calandra, Matteo; Marzari, Nicola; Passerone, Daniele
Electronic-enthalpy functional for finite systems under pressure
2005-01-01 Cococcioni, M.; Mauri, F.; Ceder, G.; Marzari, N.
Energetics and cathode voltages of LiMPO4 olivines ( M=Fe , Mn) from extended Hubbard functionals
2019-01-01 Cococcioni, Matteo; Marzari, Nicola
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| A DFT study on multivalent cation-exchanged y zeolites as potential selective adsorbent for H2S | 1-gen-2013 | Sung, C. -Y.; Al Hashimi, S.; Mccormick, A.; Cococcioni, M.; Tsapatsis, M. | |
| A non-perturbative treatment of the generalized Su-Schrieffer-Heeger Hamiltonian on a dimer | 1-gen-2000 | Cococcioni, M.; Acquarone, M. | |
| A unified electrostatic and cavitation model for first-principles molecular dynamics in solution | 1-gen-2006 | Scherlis, D. A.; Fattebert, J. -L.; Gygi, F.; Cococcioni, M.; Marzari, N. | |
| Ab Initio Electron-Phonon Interactions in Correlated Electron Systems | 1-gen-2021 | Zhou, J. -J.; Park, J.; Timrov, I.; Floris, A.; Cococcioni, M.; Marzari, N.; Bernardi, M. | |
| Accurate and Efficient Calculations on Strongly Correlated Minerals with the LDA+U Method: Review and Perspectives | 1-gen-2010 | Cococcioni, M. | |
| Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals | 1-gen-2022 | Timrov, Iurii; Aquilante, Francesco; Cococcioni, Matteo; Marzari, Nicola | |
| Advanced capabilities for materials modelling with Quantum ESPRESSO | 1-gen-2017 | Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Buongiorno Nardelli, M.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; Colonna, N.; Carnimeo, I.; Dal Corso, A.; De Gironcoli, S.; Delugas, P.; Distasio, R. A.; Ferretti, A.; Floris, A.; Fratesi, G.; Fugallo, G.; Gebauer, R.; Gerstmann, U.; Giustino, F.; Gorni, T.; Jia, J.; Kawamura, M.; Ko, H. -Y.; Kokalj, A.; Kucukbenli, E.; Lazzeri, M.; Marsili, M.; Marzari, N.; Mauri, F.; Nguyen, N. L.; Nguyen, H. -V.; Otero-De-La-Roza, A.; Paulatto, L.; Ponce, S.; Rocca, D.; Sabatini, R.; Santra, B.; Schlipf, M.; Seitsonen, A. P.; Smogunov, A.; Timrov, I.; Thonhauser, T.; Umari, P.; Vast, N.; Wu, X.; Baroni, S. | |
| Alkane metathesis by tantalum metal hydride on ferrierite: A computational study | 1-gen-2011 | Mazar, M. N.; Al-Hashimi, S.; Bhan, A.; Cococcioni, M. | |
| Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions | 1-gen-2016 | Odlyzko, M. L.; Himmetoglu, B.; Cococcioni, M.; Mkhoyan, K. A. | |
| Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals | 1-gen-2014 | Ferretti, A.; Dabo, I.; Cococcioni, M.; Marzari, N. | |
| Calculation of the lattice dynamics and Raman spectra of copper zinc tin chalcogenides and comparison to experiments | 1-gen-2012 | Khare, A.; Himmetoglu, B.; Johnson, M.; Norris, D. J.; Cococcioni, M.; Aydil, E. S. | |
| Car-Parrinello molecular dynamics in the DFT + U formalism: Structure and energetics of solvated ferrous and ferric ions | 1-gen-2007 | Sit, P. H. -L.; Cococcioni, M.; Marzari, N. | |
| Density functional theory in transition-metal chemistry: A self-consistent hubbard U approach | 1-gen-2006 | Kulik, H. J.; Cococcioni, M.; Scherlis, D. A.; Marzari, N. | |
| Density functional theory study on the adsorption of H 2S and other claus process tail gas components on copper- and silver-exchanged Y zeolites | 1-gen-2012 | Sung, C. -Y.; Al Hashimi, S.; Mccormick, A.; Tsapatsis, M.; Cococcioni, M. | |
| DFT calculation and experimental investigation of Mn doping effect in Fe16N2 | 1-gen-2016 | Jiang, Y.; Himmetoglu, B.; Cococcioni, M.; Wang, J. -P. | |
| Dispersible exfoliated zeolite nanosheets and their application as a selective membrane | 1-gen-2011 | Varoon, K.; Zhang, X.; Elyassi, B.; Brewer, D. D.; Gettel, M.; Kumar, S.; Lee, J. A.; Maheshwari, S.; Mittal, A.; Sung, C. -Y.; Cococcioni, M.; Francis, L. F.; Mccormick, A. V.; Mkhoyan, K. A.; Tsapatsis, M. | |
| Donor and acceptor levels of organic photovoltaic compounds from first principles | 1-gen-2013 | Dabo, I.; Ferretti, A.; Park, C. -H.; Poilvert, N.; Li, Y.; Cococcioni, M.; Marzari, N. | |
| Electronic structure of pristine and Ni-substituted from near edge x-ray absorption fine structure experiments and first-principles simulations | 1-gen-2020 | Timrov, Iurii; Agrawal, Piyush; Zhang, Xinyu; Erat, Selma; Liu, Riping; Braun, Artur; Cococcioni, Matteo; Calandra, Matteo; Marzari, Nicola; Passerone, Daniele | |
| Electronic-enthalpy functional for finite systems under pressure | 1-gen-2005 | Cococcioni, M.; Mauri, F.; Ceder, G.; Marzari, N. | |
| Energetics and cathode voltages of LiMPO4 olivines ( M=Fe , Mn) from extended Hubbard functionals | 1-gen-2019 | Cococcioni, Matteo; Marzari, Nicola |