Publications
First-Principles Evidence for Stage Ordering in Li x CoO2." Journal of The Electrochemical Society 145 (1998): 2149-2155.
"First-principles investigation of phase stability in Li x CoO 2." Physical Review B 58 (1998): 2975.
"Electrochemical properties of spinel Li x CoO 2: A first-principles investigation." Physical Review B 59 (1999): 742.
"Phase diagrams of lithium transition metal oxides: investigations from first principles." Electrochimica Acta 45 (1999): 131-150.
"First-principles alloy theory in oxides." Modelling and Simulation in Materials Science and Engineering 8 (2000): 311.
"Lithium diffusion in layered Li x CoO2." Electrochemical and Solid-State Letters 3 (2000): 301-304.
"Phase transformations and volume changes in spinel LixMn 2 O 4." Solid State Ionics 135 (2000): 21-32.
"First-principles theory of ionic diffusion with nondilute carriers." Physical Review B 64 (2001): 184307.
"Jahn-Teller mediated ordering in layered Li x M O 2 compounds." Physical Review B 63 (2001): 144107.
"Layered-to-Spinel Phase Transition in Li x MnO2." Electrochemical and Solid-State Letters 4 (2001): A78-A81.
"Lithium diffusion mechanisms in layered intercalation compounds." Journal of power sources 97 (2001): 529-531.
"First-principles calculations of lithium ordering and phase stability on Li x NiO 2." Physical Review B 66 (2002): 064112.
"First-principles study of the stability and electronic structure of metal hydrides." Physical Review B 66 (2002): 144107.
"First-principles investigation of phase stability in the O2-LiCoO2 system." Chemistry of materials 15 (2003): 2651-2660.
"Impurity-induced van der Waals transition during decohesion." Physical Review B 67 (2003): 060101.
"Electrochemical modeling of intercalation processes with phase field models." Electrochimica Acta 49 (2004): 4691-4699.
"Lateral interactions between oxygen atoms adsorbed on platinum (111) by first principles." Molecular Physics 102 (2004): 273-279.
"Li conductivity in Li x MPO 4 (M= Mn, Fe, Co, Ni) olivine materials." Electrochemical and solid-state letters 7 (2004): A30-A32.
"Ordering in Li x (Ni 0.5 Mn 0.5) O 2 and its relation to charge capacity and electrochemical behavior in rechargeable lithium batteries." Electrochemistry communications 6 (2004): 1045-1050.
"Phase diagram of oxygen adsorbed on platinum (111) by first-principles investigation." Physical Review B 70 (2004): 045420.
"The thermodynamics of decohesion." Acta Materialia 52 (2004): 1223-1235.
"Ab initio study of sodium ordering in Na 0.75 Co O 2 and its relation to Co 3+/ Co 4+ charge ordering." Physical Review B 72 (2005): 172103.
"First principles calculation of the interdiffusion coefficient in binary alloys." Physical review letters 94 (2005): 045901.
"Surface segregation and ordering of alloy surfaces in the presence of adsorbates." Physical Review B 72 (2005): 205409.
"Thermodynamics of spinel Li x TiO 2 from first principles." Chemical Physics 317 (2005): 130-136.
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