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Evidence for interfacial-storage anomaly in nanocomposites for lithium batteries from first-principles simulations

Physical review letters, 2006-02, Vol.96 (5), p.058302-058302, Article 058302

2006

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Ab initio modeling of metal adhesion on oxide surfaces with defects

Physical review letters, 2000-02, Vol.84 (6), p.1256-1259

2000

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The adhesion properties of the Ag/α-Al2O3(0001) interface: an ab initio study

Surface science, 2002-07, Vol.513 (2), p.343-358

2002

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Adsorption of single Ag and Cu atoms on regular and defective MgO(0 0 1) substrates: an ab initio study

Vacuum, 2004-05, Vol.74 (2), p.235-240

2004

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On the mechanism of the interaction between oxygen and close-packed single-crystal aluminum surfaces

The Journal of physics and chemistry of solids, 2003-08, Vol.64 (8), p.1317-1331

2003

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Theory of the growth mode for a thin metallic film on an insulating substrate

Surface science, 2002-02, Vol.499 (1), p.24-40

2002

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First principles slab calculations of the regular Cu/MgO(0 0 1) interface

Surface science, 2004-09, Vol.566, p.122-129

2004

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Adhesion trends and growth mode of ultra-thin copper films on MgO

Journal of physics. Condensed matter, 2004-07, Vol.16 (28), p.4881-4896

2004

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Theoretical analysis of the growth mode for thin metallic films on oxide substrates

Physical review letters, 2000-11, Vol.85 (20), p.4333-4336

2000

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Ab initio simulations on AgCl(111) surface and AgCl(11 1)/α-Al2O3(0001) interface

Computational materials science, 2005-04, Vol.33 (1-3), p.276-281

2005

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Characterization of the Metal−Ceramic Bonding in the Ag/MgO(001) Interface from ab Initio Calculations

The journal of physical chemistry. B, 2003-10, Vol.107 (43), p.11893-11899

2003

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The adhesion nature of the Ag/MgO(100) interface: an ab initio study

Chemical physics letters, 1998-02, Vol.283 (5), p.395-401

1998

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Ab initio modeling of copper adhesion on regular BaTiO3(001) surfaces

Microelectronic engineering, 2005-08, Vol.81 (2-4), p.467-471

2005

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First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface

Applied surface science, 2004-03, Vol.226 (1-3), p.298-305

2004

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Comparative theoretical study of the Ag–MgO (100) and (110) interfaces

Surface science, 1999-11, Vol.441 (2-3), p.373-383

1999

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Hartree–Fock study of adhesion and charge redistribution on the Ag/MgO(0 0 1) interface

Surface science, 2001-06, Vol.482-485, p.66-72

2001

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Modelling of silver adhesion on MgO(100) surface with defects

Journal of physics. Condensed matter, 2000-01, Vol.12 (1), p.55-66

2000

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Ab initio simulations of silver film adhesion on α-Al2O3 (0 0 0 1) and MgO (1 0 0) surfaces

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 1998-05, Vol.141 (1-4), p.73-78

1998

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Effect of electron correlation corrections on phase competition in Ag film on MgO substrate

Computational materials science, 2002-05, Vol.24 (1-2), p.66-71

2002

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Quantum-chemical simulations of free and bound hole polarons in corundum crystal

Computational materials science, 1997, Vol.7 (3), p.285-294

1997

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Semi-empirical supercell calculations for free- and bound-hole polarons in α-Al2O3 crystal

Journal of physics. Condensed matter, 1997-04, Vol.9 (17), p.3559-3573

1997

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Formation of As 8 dimers in molecular solid-state arsenic

Journal of molecular structure, 1997-06, Vol.410, p.361-364

1997

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Theory of bound polarons in oxide compounds

Physical review. B, Condensed matter, 2001-05, Vol.63 (18), Article 184304

2001

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Ab initio thermodynamics for the growth of ultra-thin Cu film on a perfect MgO(001) surface

Materials Science & Engineering C, 2005-12, Vol.25 (5), p.713-717

2005

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Ab initio modelling of silver adhesion on the corundum (0001) surface

Materials Science & Engineering C, 2003-01, Vol.23 (1-2), p.247-252

2003

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Evidence for interfacial-storage anomaly in nanocomposites for lithium batteries from first-principles simulations

Ab initio modeling of metal adhesion on oxide surfaces with defects

The adhesion properties of the Ag/α-Al2O3(0001) interface: an ab initio study

Adsorption of single Ag and Cu atoms on regular and defective MgO(0 0 1) substrates: an ab initio study

On the mechanism of the interaction between oxygen and close-packed single-crystal aluminum surfaces

Theory of the growth mode for a thin metallic film on an insulating substrate

First principles slab calculations of the regular Cu/MgO(0 0 1) interface

Adhesion trends and growth mode of ultra-thin copper films on MgO

Theoretical analysis of the growth mode for thin metallic films on oxide substrates

Ab initio simulations on AgCl(111) surface and AgCl(11 1)/α-Al2O3(0001) interface

Characterization of the Metal−Ceramic Bonding in the Ag/MgO(001) Interface from ab Initio Calculations

The adhesion nature of the Ag/MgO(100) interface: an ab initio study

Ab initio modeling of copper adhesion on regular BaTiO3(001) surfaces

First principles simulations of 2D Cu superlattices on the MgO(0 0 1) surface

Comparative theoretical study of the Ag–MgO (100) and (110) interfaces

Hartree–Fock study of adhesion and charge redistribution on the Ag/MgO(0 0 1) interface

Modelling of silver adhesion on MgO(100) surface with defects

Ab initio simulations of silver film adhesion on α-Al2O3 (0 0 0 1) and MgO (1 0 0) surfaces

Effect of electron correlation corrections on phase competition in Ag film on MgO substrate

Quantum-chemical simulations of free and bound hole polarons in corundum crystal

Semi-empirical supercell calculations for free- and bound-hole polarons in α-Al2O3 crystal

Formation of As 8 dimers in molecular solid-state arsenic

Theory of bound polarons in oxide compounds

Ab initio thermodynamics for the growth of ultra-thin Cu film on a perfect MgO(001) surface

Ab initio modelling of silver adhesion on the corundum (0001) surface

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