Matteo Cococcioni - Publications

Affiliations: 
Material Science and Engineering University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
Chemical Engineering, Materials Science Engineering, Quantum Physics

45 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
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  0.56
2016 Odlyzko ML, Himmetoglu B, Cococcioni M, Mkhoyan KA. Atomic bonding effects in annular dark field scanning transmission electron microscopy. I. Computational predictions Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 34. DOI: 10.1116/1.4954871  0.56
2016 Jiang Y, Himmetoglu B, Cococcioni M, Wang JP. DFT calculation and experimental investigation of Mn doping effect in Fe16N2 Aip Advances. 6. DOI: 10.1063/1.4943059  0.56
2016 Shukla G, Cococcioni M, Wentzcovitch RM. Thermoelasticity of Fe3+- and Al-bearing bridgmanite: Effects of iron spin crossover Geophysical Research Letters. 43: 5661-5670. DOI: 10.1002/2016GL069332  0.56
2015 Umemoto K, Himmetoglu B, Wang JP, Wentzcovitch RM, Cococcioni M. Searching for high magnetization density in bulk Fe: the new metastable Fe₆ phase. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 27: 016001. PMID 25425567 DOI: 10.1088/0953-8984/27/1/016001  0.56
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  0.56
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  0.56
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  0.56
2013 Dabo I, Ferretti A, Park CH, Poilvert N, Li Y, Cococcioni M, Marzari N. Donor and acceptor levels of organic photovoltaic compounds from first principles. Physical Chemistry Chemical Physics : Pccp. 15: 685-95. PMID 23171936 DOI: 10.1039/c2cp43491a  0.56
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  0.56
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  0.56
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  0.56
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  0.56
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  0.56
2012 Khare A, Himmetoglu B, Johnson M, Norris DJ, Cococcioni M, Aydil ES. Calculation of the lattice dynamics and Raman spectra of copper zinc tin chalcogenides and comparison to experiments Journal of Applied Physics. 111. DOI: 10.1063/1.4704191  0.56
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  0.56
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  0.56
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  0.56
2011 Varoon K, Zhang X, Elyassi B, Brewer DD, Gettel M, Kumar S, Lee JA, Maheshwari S, Mittal A, Sung CY, Cococcioni M, Francis LF, McCormick AV, Mkhoyan KA, Tsapatsis M. Dispersible exfoliated zeolite nanosheets and their application as a selective membrane. Science (New York, N.Y.). 334: 72-5. PMID 21980106 DOI: 10.1126/science.1208891  0.56
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  0.56
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  0.56
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  0.56
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  0.56
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  0.56
2011 Kumar P, Sung CY, Muraza O, Cococcioni M, Al Hashimi S, McCormick A, Tsapatsis M. H2S adsorption by Ag and Cu ion exchanged faujasites Microporous and Mesoporous Materials. 146: 127-133. DOI: 10.1016/j.micromeso.2011.05.014  0.56
2011 Khare A, Himmetoglu B, Norris DJ, Aydil ES, Cococcioni M. First principles calculation of the Raman spectra of Cu 2ZnSnS 4, a promising new photovoltaic material 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings 0.56
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  0.56
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  0.56
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  0.56
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  0.56
2009 Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti GL, Cococcioni M, Dabo I, Dal Corso A, de Gironcoli S, Fabris S, Fratesi G, Gebauer R, et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 395502. PMID 21832390 DOI: 10.1088/0953-8984/21/39/395502  0.56
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  0.56
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  0.56
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  0.56
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  0.56
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  0.56
2006 Scherlis DA, Fattebert JL, Gygi F, Cococcioni M, Marzari N. A unified electrostatic and cavitation model for first-principles molecular dynamics in solution. The Journal of Chemical Physics. 124: 74103. PMID 16497026 DOI: 10.1063/1.2168456  0.56
2005 Cococcioni M, Mauri F, Ceder G, Marzari N. Electronic-enthalpy functional for finite systems under pressure. Physical Review Letters. 94: 145501. PMID 15904072 DOI: 10.1103/PhysRevLett.94.145501  0.56
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  0.56
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  0.56
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  0.56
2004 Zhou F, Cococcioni M, Kang K, Ceder G. The Li intercalation potential of LiMPO 4 and LiMSiO 4 olivines with M = Fe, Mn, Co, Ni Electrochemistry Communications. 6: 1144-1148. DOI: 10.1016/j.elecom.2004.09.007  0.56
2004 Wentzcovitch RM, Karki BB, Cococcioni M, De Gironcoli S. Thermoelastic Properties of MgSiO3-Perovskite: Insights on the Nature of the Earth's Lower Mantle Physical Review Letters. 92: 185011-185014.  0.56
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.  0.56
2000 Cococcioni M, Acquarone M. A non-perturbative treatment of the generalized Su-Schrieffer-Heeger Hamiltonian on a dimer International Journal of Modern Physics B. 14: 2956-2961. DOI: 10.1142/S0217979200003162  0.56
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