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Mostrati risultati da 1 a 20 di 61
Titolo Data di pubblicazione Autore(i) File
A non-perturbative treatment of the generalized Su-Schrieffer-Heeger Hamiltonian on a dimer 1-gen-2000 Cococcioni, M.; Acquarone, M.
Structural, electronic, and magnetic properties of Fe2SiO4 fayalite: Comparison of LDA and GGA results 1-gen-2003 Cococcioni, M.; Dal Corso, A.; de Gironcoli, S.
The Li intercalation potential of LiMPO 4 and LiMSiO 4 olivines with M = Fe, Mn, Co, Ni 1-gen-2004 Zhou, F.; Cococcioni, M.; Kang, K.; Ceder, G.
First-principles prediction of redox potentials in transition-metal compounds with LDA + U 1-gen-2004 Zhou, F.; Cococcioni, M.; Marianetti, C. A.; Morgan, D.; Ceder, G.
Thermoelastic Properties of [Formula presented]-Perovskite: Insights on the Nature of the Earth’s Lower Mantle 1-gen-2004 Wentzcovitch, R. M.; Karki, B. B.; Cococcioni, M.; de Gironcoli, S.
Phase separation in Li x FePO 4 induced by correlation effects 1-gen-2004 Zhou, F.; Marianetti, C. A.; Cococcioni, M.; Morgan, D.; Ceder, G.
Electronic-enthalpy functional for finite systems under pressure 1-gen-2005 Cococcioni, M.; Mauri, F.; Ceder, G.; Marzari, N.
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method 1-gen-2005 Cococcioni, M.; De Gironcoli, S.
Realistic quantitative descriptions of electron transfer reactions: Diabatic free-energy surfaces from first-principles molecular dynamics 1-gen-2006 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.
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.
Simulation of heme using DFT + U: a step toward accurate spin-state energetics 1-gen-2007 Scherlis, Damian A; Cococcioni, Matteo; Sit, Patrick; Marzari, Nicola
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.
QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials 1-gen-2009 Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I.; Dal Corso, A.; De Gironcoli, S.; Fabris, S.; Fratesi, G.; Gebauer, R.; Gerstmann, U.; Gougoussis, C.; Kokalj, A.; Lazzeri, M.; Martin-Samos, L.; Marzari, N.; Mauri, F.; Mazzarello, R.; Paolini, S.; Pasquarello, A.; Paulatto, L.; Sbraccia, C.; Scandolo, S.; Sclauzero, G.; Seitsonen, A. P.; Smogunov, A.; Umari, P.; Wentzcovitch, R. M.
First-principles study for low-spin LaCoO3 with a structurally consistent Hubbard U 1-gen-2009 Hsu, H.; Umemoto, K.; Cococcioni, M.; Wentzcovitch, R.
Accurate and Efficient Calculations on Strongly Correlated Minerals with the LDA+U Method: Review and Perspectives 1-gen-2010 Cococcioni, M.
Extended DFT + U + V method with on-site and inter-site electronic interactions 1-gen-2010 Leiria Campo, Jr. V.; Cococcioni, M.
Koopmans' condition for density-functional theory 1-gen-2010 Dabo, I.; Ferretti, A.; Poilvert, N.; Li, Y.; Marzari, N.; Cococcioni, M.
H2S adsorption by Ag and Cu ion exchanged faujasites 1-gen-2011 Kumar, P.; Sung, C. -Y.; Muraza, O.; Cococcioni, M.; Al Hashimi, S.; Mccormick, A.; Tsapatsis, M.
First-principles study of electronic and structural properties of CuO 1-gen-2011 Himmetoglu, B.; Wentzcovitch, R. M.; Cococcioni, M.
Mostrati risultati da 1 a 20 di 61
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