☰

Matteo Cococcioni - Publications

Affiliations: 
Material Science and Engineering University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
Chemical Engineering, Materials Science Engineering, Quantum Physics
Tree Info Similar researchers PubMed Report error

39 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Timrov I, Agrawal P, Zhang X, Erat S, Liu R, Braun A, Cococcioni M, Calandra M, Marzari N, Passerone D. Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations Arxiv: Strongly Correlated Electrons. 2. DOI: 10.1103/Physrevresearch.2.033265  0.393
2020 Ricca C, Timrov I, Cococcioni M, Marzari N, Aschauer U. Self-consistent DFT+U+V study of oxygen vacancies in SrTiO3 Arxiv: Materials Science. 2: 23313. DOI: 10.1103/Physrevresearch.2.023313  0.402
2020 Sun Y, Cococcioni M, Wentzcovitch RM. LDA+Usc calculations of phase relations in FeO Physical Review Materials. 4. DOI: 10.1103/Physrevmaterials.4.063605  0.388
2020 Floris A, Timrov I, Himmetoglu B, Marzari N, de Gironcoli S, Cococcioni M. Hubbard-corrected density functional perturbation theory with ultrasoft pseudopotentials Physical Review B. 101. DOI: 10.1103/Physrevb.101.064305  0.44
2019 Cococcioni M, Marzari N. Energetics and cathode voltages of Li M PO 4 olivines ( M = Fe , Mn) from extended Hubbard functionals Physical Review Materials. 3: 33801. DOI: 10.1103/Physrevmaterials.3.033801  0.414
2019 Ricca C, Timrov I, Cococcioni M, Marzari N, Aschauer U. Self-consistent site-dependent DFT+ U study of stoichiometric and defective SrMnO3 Physical Review B. 99. DOI: 10.1103/Physrevb.99.094102  0.389
2018 Timrov I, Marzari N, Cococcioni M. Hubbard parameters from density-functional perturbation theory Physical Review B. 98: 85127. DOI: 10.1103/Physrevb.98.085127  0.332
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, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 29: 465901. PMID 29064822 DOI: 10.1088/1361-648X/Aa8F79  0.306
2016 Mann GW, Lee K, Cococcioni M, Smit B, Neaton JB. First-principles Hubbard U approach for small molecule binding in metal-organic frameworks. The Journal of Chemical Physics. 144: 174104. PMID 27155622 DOI: 10.1063/1.4947240  0.399
2015 Shukla G, Wu Z, Hsu H, Floris A, Cococcioni M, Wentzcovitch RM. Thermoelasticity of Fe<sup>2+</sup>-bearing bridgmanite Geophysical Research Letters. 42: 1741-1749. DOI: 10.1002/2014Gl062888  0.303
2014 Ferretti A, Dabo I, Cococcioni M, Marzari N. Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.195134  0.4
2014 Himmetoglu B, Floris A, De Gironcoli S, Cococcioni M. Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems International Journal of Quantum Chemistry. 114: 14-49. DOI: 10.1002/Qua.24521  0.302
2013 Mazar MN, Al-Hashimi S, Cococcioni M, Bhan A. β-scission of olefins on acidic zeolites: A periodic PBE-D study in H-ZSM-5 Journal of Physical Chemistry C. 117: 23609-23620. DOI: 10.1021/Jp403504N  0.649
2013 Sung CY, Al Hashimi S, McCormick A, Cococcioni M, Tsapatsis M. A DFT study on multivalent cation-exchanged y zeolites as potential selective adsorbent for H2S Microporous and Mesoporous Materials. 172: 7-12. DOI: 10.1016/J.Micromeso.2012.12.006  0.353
2012 Himmetoglu B, Marchenko A, Dabo I, Cococcioni M. Role of electronic localization in the phosphorescence of iridium sensitizing dyes. The Journal of Chemical Physics. 137: 154309. PMID 23083167 DOI: 10.1063/1.4757286  0.369
2012 Himmetoglu B, Katukuri VM, Cococcioni M. Origin of magnetic interactions and their influence on the structural properties of Ni2MnGa and related compounds. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 24: 185501. PMID 22481433 DOI: 10.1088/0953-8984/24/18/185501  0.334
2012 Khare A, Himmetoglu B, Cococcioni M, Aydil ES. First principles calculation of the electronic properties and lattice dynamics of Cu 2ZnSn(S 1-xSe x) 4 Journal of Applied Physics. 111. DOI: 10.1063/1.4728232  0.329
2012 Mazar MN, Al-Hashimi S, Bhan A, Cococcioni M. Methylation of ethene by surface methoxides: A periodic PBE+D study across zeolites Journal of Physical Chemistry C. 116: 19385-19395. DOI: 10.1021/Jp306003E  0.655
2012 Sung CY, Al Hashimi S, McCormick A, Tsapatsis M, Cococcioni M. Density functional theory study on the adsorption of H 2S and other claus process tail gas components on copper- and silver-exchanged Y zeolites Journal of Physical Chemistry C. 116: 3561-3575. DOI: 10.1021/Jp2097313  0.358
2012 Yu YG, Hsu H, Cococcioni M, Wentzcovitch RM. Spin states and hyperfine interactions of iron incorporated in MgSiO 3 post-perovskite Earth and Planetary Science Letters. 331: 1-7. DOI: 10.1016/J.Epsl.2012.03.002  0.309
2011 Hsu H, Blaha P, Cococcioni M, Wentzcovitch RM. Spin-state crossover and hyperfine interactions of ferric iron in MgSiO(3) perovskite. Physical Review Letters. 106: 118501. PMID 21469904 DOI: 10.1103/Physrevlett.106.118501  0.325
2011 Floris A, De Gironcoli S, Gross EKU, Cococcioni M. Vibrational properties of MnO and NiO from DFT +U-based density functional perturbation theory Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.161102  0.426
2011 Himmetoglu B, Wentzcovitch RM, Cococcioni M. First-principles study of electronic and structural properties of CuO Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.115108  0.414
2011 Ghosh DB, Cococcioni M, Elliott RS. Structural phase transition path-following and stable phase scouting through a coupled DFT–BFB algorithm Modelling and Simulation in Materials Science and Engineering. 19: 85007. DOI: 10.1088/0965-0393/19/8/085007  0.384
2011 Mazar MN, Al-Hashimi S, Bhan A, Cococcioni M. Alkane metathesis by tantalum metal hydride on ferrierite: A computational study Journal of Physical Chemistry C. 115: 10087-10096. DOI: 10.1021/Jp200756E  0.659
2011 Hsu H, Umemoto K, Cococcioni M, Wentzcovitch RM. The Hubbard U correction for iron-bearing minerals: A discussion based on (Mg,Fe)SiO3 perovskite Physics of the Earth and Planetary Interiors. 185: 13-19. DOI: 10.1016/J.Pepi.2010.12.001  0.322
2010 Campo VL, Cococcioni M. Extended DFT + U + V method with on-site and inter-site electronic interactions. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 055602. PMID 21386347 DOI: 10.1088/0953-8984/22/5/055602  0.365
2010 Cococcioni M. Accurate and efficient calculations on strongly correlated minerals with the LDA+U method: Review and perspectives Reviews in Mineralogy and Geochemistry. 71: 147-167. DOI: 10.2138/Rmg.2010.71.8  0.372
2010 Ghosh DB, Cococcioni M, Elliott RS. Structural phase transition path-following and stable phase scouting through a coupled DFT-BFB algorithm Proceedings of Spie - the International Society For Optical Engineering. 7647. DOI: 10.1117/12.847669  0.367
2010 Dabo I, Ferretti A, Poilvert N, Li Y, Marzari N, Cococcioni M. Koopmans' condition for density-functional theory Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.115121  0.407
2009 Hsu H, Umemoto K, Cococcioni M, Wentzcovitch R. First-principles study for low-spin LaCoO3 with a structurally consistent Hubbard U Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.125124  0.318
2007 Scherlis DA, Cococcioni M, Sit P, Marzari N. Simulation of heme using DFT + U: a step toward accurate spin-state energetics. The Journal of Physical Chemistry. B. 111: 7384-91. PMID 17547444 DOI: 10.1021/Jp070549L  0.348
2007 Sit PHL, Cococcioni M, Marzari N. Car-Parrinello molecular dynamics in the DFT + U formalism: Structure and energetics of solvated ferrous and ferric ions Journal of Electroanalytical Chemistry. 607: 107-112. DOI: 10.1016/J.Jelechem.2007.01.008  0.303
2006 Kulik HJ, Cococcioni M, Scherlis DA, Marzari N. Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach. Physical Review Letters. 97: 103001. PMID 17025809 DOI: 10.1103/Physrevlett.97.103001  0.461
2006 Sit PH, Cococcioni M, Marzari N. Realistic quantitative descriptions of electron transfer reactions: diabatic free-energy surfaces from first-principles molecular dynamics. Physical Review Letters. 97: 028303. PMID 16907484 DOI: 10.1103/Physrevlett.97.028303  0.416
2005 Cococcioni M, De Gironcoli S. Linear response approach to the calculation of the effective interaction parameters in the LDA+U method Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.035105  0.37
2004 Zhou F, Cococcioni M, Marianetti CA, Morgan D, Ceder G. First-principles prediction of redox potentials in transition-metal compounds with LDA + U Physical Review B - Condensed Matter and Materials Physics. 70: 1-8. DOI: 10.1103/Physrevb.70.235121  0.354
2004 Zhou F, Marianetti CA, Cococcioni M, Morgan D, Ceder G. Phase separation in LixFePO4 induced by correlation effects Physical Review B - Condensed Matter and Materials Physics. 69. DOI: 10.1103/Physrevb.69.201101  0.35
2003 Cococcioni M, Dal Corso A, De Gironcoli S. Structural, electronic, and magnetic properties of Fe2SiO4 fayalite: Comparison of LDA and GGA results Physical Review B - Condensed Matter and Materials Physics. 67: 941061-941067. DOI: 10.1103/Physrevb.67.094106  0.34
Show low-probability matches.