(Q57619149)

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Simulation of low index rutile surfaces with a transferable variable-charge Ti–O interatomic potential and comparison with ab initio results

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Simulation of low index rutile surfaces with a transferable variable-charge Ti–O interatomic potential and comparison with ab initio results (English)

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object named as

Varghese Swamy

1

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Nicholas Harrison

object named as

Nicholas M. Harrison

4

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author name string

Joseph Muscat

2

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Julian D. Gale

3

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publication date

April 2002

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Surface Science

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504

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115-124

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Transferable variable-charge interatomic potential for atomistic simulation of titanium oxides

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https://api.crossref.org/works/10.1016%2FS0039-6028%2801%2901925-2

7 January 2021

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inferred from DOI database lookup

Atomistic simulation of the crystal structures and bulk moduli of TiO 2 polymorphs

1 reference

https://api.crossref.org/works/10.1016%2FS0039-6028%2801%2901925-2

7 January 2021

based on heuristic

inferred from DOI database lookup

First-principles calculations of the energetics of stoichiometric TiO2 surfaces

1 reference

https://api.crossref.org/works/10.1016%2FS0039-6028%2801%2901925-2

7 January 2021

based on heuristic

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A systematic study of the surface energetics and structure of TiO2(110) by first-principles calculations

1 reference

https://api.crossref.org/works/10.1016%2FS0039-6028%2801%2901925-2

7 January 2021

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Effects of exchange, correlation, and numerical approximations on the computed properties of the rutileTiO2(100) surface

1 reference

https://api.crossref.org/works/10.1016%2FS0039-6028%2801%2901925-2

7 January 2021

based on heuristic

inferred from DOI database lookup

The physical and electronic structure of the rutile (001) surface

1 reference

https://api.crossref.org/works/10.1016%2FS0039-6028%2801%2901925-2

7 January 2021

based on heuristic

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First-principles spin-polarized calculations on the reduced and reconstructedTiO2(110) surface

1 reference

https://api.crossref.org/works/10.1016%2FS0039-6028%2801%2901925-2

7 January 2021

based on heuristic

inferred from DOI database lookup

Effect of stoichiometry on the structure of TiO2(110)

1 reference

https://api.crossref.org/works/10.1016%2FS0039-6028%2801%2901925-2

7 January 2021

based on heuristic

inferred from DOI database lookup

Electronic structure and relaxed geometry of the TiO2 rutile (110) surface

1 reference

https://api.crossref.org/works/10.1016%2FS0039-6028%2801%2901925-2

7 January 2021

based on heuristic

inferred from DOI database lookup

Electronic and geometrical structure of rutile surfaces

1 reference

https://api.crossref.org/works/10.1016%2FS0039-6028%2801%2901925-2

7 January 2021

based on heuristic

inferred from DOI database lookup

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

1 reference

https://api.crossref.org/works/10.1016%2FS0039-6028%2801%2901925-2

7 January 2021

based on heuristic

inferred from DOI database lookup

The influence of soft vibrational modes on our understanding of oxide surface structure

1 reference

https://api.crossref.org/works/10.1016%2FS0039-6028%2801%2901925-2

7 January 2021

based on heuristic

inferred from DOI database lookup

Identifiers

10.1016/S0039-6028(01)01925-2

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