Matteo Cococcioni
TitoloCitata daAnno
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ...
Journal of physics: Condensed matter 21 (39), 395502, 2009
134762009
Linear response approach to the calculation of the effective interaction parameters in the LDA+ U method
M Cococcioni, S De Gironcoli
Physical Review B 71 (3), 035105, 2005
18952005
First-principles prediction of redox potentials in transition-metal compounds with LDA+ U
F Zhou, M Cococcioni, CA Marianetti, D Morgan, G Ceder
Physical Review B 70 (23), 235121, 2004
7132004
The Li intercalation potential of LiMPO4 and LiMSiO4 olivines with M= Fe, Mn, Co, Ni
F Zhou, M Cococcioni, K Kang, G Ceder
Electrochemistry communications 6 (11), 1144-1148, 2004
4152004
Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard Approach
HJ Kulik, M Cococcioni, DA Scherlis, N Marzari
Physical Review Letters 97 (10), 103001, 2006
3952006
Dispersible exfoliated zeolite nanosheets and their application as a selective membrane
K Varoon, X Zhang, B Elyassi, DD Brewer, M Gettel, S Kumar, JA Lee, ...
Science 334 (6052), 72-75, 2011
3602011
Hubbard‐corrected DFT energy functionals: The LDA+ U description of correlated systems
B Himmetoglu, A Floris, S De Gironcoli, M Cococcioni
International Journal of Quantum Chemistry 114 (1), 14-49, 2014
2782014
Calculation of the lattice dynamics and Raman spectra of copper zinc tin chalcogenides and comparison to experiments
A Khare, B Himmetoglu, M Johnson, DJ Norris, M Cococcioni, ES Aydil
Journal of Applied Physics 111 (8), 083707, 2012
2262012
Calculation of the lattice dynamics and Raman spectra of copper zinc tin chalcogenides and comparison to experiments
A Khare, B Himmetoglu, M Johnson, DJ Norris, M Cococcioni, ES Aydil
Journal of Applied Physics 111 (8), 083707, 2012
2262012
Thermoelastic Properties of -Perovskite: Insights on the Nature of the Earth’s Lower Mantle
RM Wentzcovitch, BB Karki, M Cococcioni, S De Gironcoli
Physical Review Letters 92 (1), 018501, 2004
2142004
Phase separation in Li x FePO 4 induced by correlation effects
F Zhou, CA Marianetti, M Cococcioni, D Morgan, G Ceder
Physical review B 69 (20), 201101, 2004
2022004
Spin-state crossover and hyperfine interactions of ferric iron in MgSiO 3 perovskite
H Hsu, P Blaha, M Cococcioni, RM Wentzcovitch
Physical Review Letters 106 (11), 118501, 2011
1422011
Koopmans’ condition for density-functional theory
I Dabo, A Ferretti, N Poilvert, Y Li, N Marzari, M Cococcioni
Physical Review B 82 (11), 115121, 2010
1402010
Simulation of heme using DFT+ U: A step toward accurate spin-state energetics
DA Scherlis, M Cococcioni, P Sit, N Marzari
The Journal of Physical Chemistry B 111 (25), 7384-7391, 2007
1112007
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
DA Scherlis, JL Fattebert, F Gygi, M Cococcioni, N Marzari
The Journal of chemical physics 124 (7), 074103, 2006
1102006
First-principles study for low-spin LaCoO 3 with a structurally consistent Hubbard U
H Hsu, K Umemoto, M Cococcioni, R Wentzcovitch
Physical Review B 79 (12), 125124, 2009
992009
Extended DFT+ U+ V method with on-site and inter-site electronic interactions
VL Campo Jr, M Cococcioni
Journal of Physics: Condensed Matter 22 (5), 055602, 2010
862010
First-principles study of electronic and structural properties of CuO
B Himmetoglu, RM Wentzcovitch, M Cococcioni
Physical Review B 84 (11), 115108, 2011
812011
Structural, electronic, and magnetic properties of Fe 2 SiO 4 fayalite: Comparison of LDA and GGA results
M Cococcioni, A Dal Corso, S de Gironcoli
Physical Review B 67 (9), 094106, 2003
752003
Realistic quantitative descriptions of electron transfer reactions: Diabatic free-energy surfaces from first-principles molecular dynamics
PHL Sit, M Cococcioni, N Marzari
Physical review letters 97 (2), 028303, 2006
652006
Il sistema al momento non pu eseguire l'operazione. Riprova pi tardi.
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