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CO adsorption on CeO2(110) using hybrid-DFT embedded-cluster calculations

Chemical physics, 2006-09, Vol.328 (1-3), p.345-353

2006

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Electronic structure of the CeO2(110) surface oxygen vacancy

Surface science, 2005-12, Vol.599 (1-3), p.173-186

2005

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Dynamics, structure and energetics of the (111), (011) and (001) surfaces of ceria

Surface science, 2000-11, Vol.468 (1), p.51-61

2000

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Oxygen vacancy formation for transient structures on the CeO2(110) surface at 300 and 750 K

The Journal of chemical physics, 2007-06, Vol.126 (23), p.234706-234706

2007

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A combined molecular dynamics+quantum mechanics method for investigation of dynamic effects on local surface structures

The Journal of chemical physics, 2004-03, Vol.120 (10), p.4939-4948

2004

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An ab initio study of CO adsorption on ceria(1 1 0)

Chemical physics, 2005-11, Vol.318 (3), p.180-190

2005

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Atomic and electronic structure of unreduced and reduced CeO2 surfaces: a first-principles study

The Journal of chemical physics, 2004-04, Vol.120 (16), p.7741-7749

2004

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Structure and Electronic Properties of Ca-Doped CeO2 and Implications on Catalytic Activity: An Experimental and Theoretical Study

The journal of physical chemistry. B, 1999-09, Vol.103 (36), p.7627-7636

1999

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A reactive force field (ReaxFF) for zinc oxide

Surface science, 2008-03, Vol.602 (5), p.1020-1031

2008

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Oxygen vacancy formation for transient structureson the Ce O 2 ( 110 ) surface at 300 and 750 K

The Journal of chemical physics, 2007-06, Vol.126 (23), p.234706-234706-8

2007

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Molecular dynamics simulations of reduced CeO2: bulk and surfaces

Surface science, 2004-03, Vol.552 (1-3), p.273-280

2004

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Influence of Substrate Dynamics on CO−MgO(001) BondingUsing Molecular Dynamics Snapshots in Quantum-Chemical Calculations

The journal of physical chemistry. B, 2006-03, Vol.110 (11), p.5473-5479

2006

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Metal oxide surface dynamics from molecular dynamics simulations : the α-Al2O3(0001) surface

Surface science, 2001-03, Vol.474 (1-3), p.107-113

2001

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Influence of Substrate Dynamics on CO−MgO(001) BondingUsing Molecular Dynamics Snapshots in Quantum-Chemical Calculations

The journal of physical chemistry. B, 2006-03, Vol.110 (11), p.5473-5479

2006

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Dynamics of metal oxides surfaces and the connection to reactivity

Baudin, Micael Bo

2000

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Electronic structure of the CeO 2(1 1 0) surface oxygen vacancy

Surface science, 2005, Vol.599 (1), p.173-186

2005

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Metal oxide surface dynamics from molecular dynamics simulations: the α-Al 2O 3(0 0 0 1) surface

Surface science, 2001, Vol.474 (1), p.107-113

2001

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Molecular dynamics simulations of reduced CeO 2: bulk and surfaces

Surface science, 2004, Vol.552 (1), p.273-280

2004

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Theoretical and experimental studies of the structure and dynamics of the CaF2(111) surface

Surface science, 2007-01, Vol.601 (2), p.411-418

2007

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MgO(001) surface phonons from ab initio calculations

Physical review. B, Condensed matter and materials physics, 2005, Vol.72 (19), p.1954271

2005

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A combined molecular dynamics– ab initio study of H2 adsorption on ideal, relaxed, and temperature-reconstructed MgO(111) surfaces

The Journal of chemical physics, 1998-11, Vol.109 (17), p.7515-7521

1998

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Molecular dynamics simulations of an Al 2O 3(0001 ⊥, 0-10 ∥)/CeO 2 (011 ⊥, 01-1 ∥) interface system

Thin solid films, 2001, Vol.401 (1), p.159-164

2001

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Molecular dynamics simulations of an Al2O3(0001⊥, 0-10∥)/CeO2 (011⊥, 01-1∥) interface system

Thin solid films, 2001-12, Vol.401 (1-2), p.159-164

2001

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A molecular dynamics study of MgO (111) slabs

Surface science, 1997-04, Vol.375 (2), p.374-384

1997

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MD simulations of a doped ceria surface – very large surface ion motion

Chemical physics letters, 2001, Vol.335 (5), p.517-523

2001

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CO adsorption on CeO2(110) using hybrid-DFT embedded-cluster calculations

Electronic structure of the CeO2(110) surface oxygen vacancy

Dynamics, structure and energetics of the (111), (011) and (001) surfaces of ceria

Oxygen vacancy formation for transient structures on the CeO2(110) surface at 300 and 750 K

A combined molecular dynamics+quantum mechanics method for investigation of dynamic effects on local surface structures

An ab initio study of CO adsorption on ceria(1 1 0)

Atomic and electronic structure of unreduced and reduced CeO2 surfaces: a first-principles study

Structure and Electronic Properties of Ca-Doped CeO2 and Implications on Catalytic Activity: An Experimental and Theoretical Study

A reactive force field (ReaxFF) for zinc oxide

Oxygen vacancy formation for transient structureson the Ce O 2 ( 110 ) surface at 300 and 750 K

Molecular dynamics simulations of reduced CeO2: bulk and surfaces

Influence of Substrate Dynamics on CO−MgO(001) BondingUsing Molecular Dynamics Snapshots in Quantum-Chemical Calculations

Metal oxide surface dynamics from molecular dynamics simulations : the α-Al2O3(0001) surface

Influence of Substrate Dynamics on CO−MgO(001) BondingUsing Molecular Dynamics Snapshots in Quantum-Chemical Calculations

Dynamics of metal oxides surfaces and the connection to reactivity

Electronic structure of the CeO 2(1 1 0) surface oxygen vacancy

Metal oxide surface dynamics from molecular dynamics simulations: the α-Al 2O 3(0 0 0 1) surface

Molecular dynamics simulations of reduced CeO 2: bulk and surfaces

Theoretical and experimental studies of the structure and dynamics of the CaF2(111) surface

MgO(001) surface phonons from ab initio calculations

A combined molecular dynamics– ab initio study of H2 adsorption on ideal, relaxed, and temperature-reconstructed MgO(111) surfaces

Molecular dynamics simulations of an Al 2O 3(0001 ⊥, 0-10 ∥)/CeO 2 (011 ⊥, 01-1 ∥) interface system

Molecular dynamics simulations of an Al2O3(0001⊥, 0-10∥)/CeO2 (011⊥, 01-1∥) interface system

A molecular dynamics study of MgO (111) slabs

MD simulations of a doped ceria surface – very large surface ion motion

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