Local-density-functional study of the fullerenes, graphene and graphite

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/29/21/004 ◽

1996 ◽

Vol 29 (21) ◽

pp. 4907-4913 ◽

Author(s):

B I Dunlap ◽

J C Boettger

Keyword(s):

Density Functional ◽

Local Density ◽

Functional Study ◽

Density Functional Study ◽

Local Density Functional

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Microscopic structure and bonding at the Pd/SrTiO3 (001) Interface an ab-initio local-density-functional study

Integrated Ferroelectrics ◽

10.1080/10584580108215697 ◽

2001 ◽

Vol 32 (1-4) ◽

pp. 267-278 ◽

Author(s):

Thorsten Ochs ◽

Sibylle Köstlmeier ◽

Christian Elsässer

Keyword(s):

Ab Initio ◽

Density Functional ◽

Local Density ◽

Functional Study ◽

Microscopic Structure ◽

Density Functional Study ◽

Local Density Functional ◽

Structure And Bonding

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All-electron local density functional study of metallic monolayers. III. Transition metals Sc to Cu

Journal of Physics F Metal Physics ◽

10.1088/0305-4608/14/11/016 ◽

1984 ◽

Vol 14 (11) ◽

pp. 2613-2624 ◽

Author(s):

E Wimmer

Keyword(s):

Transition Metals ◽

Density Functional ◽

Local Density ◽

Functional Study ◽

Density Functional Study ◽

Local Density Functional

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Structure, Energetics, and Electronic Properties of the Surface of a Promoted MoS2 Catalyst: An ab Initio Local Density Functional Study

Journal of Catalysis ◽

10.1006/jcat.1999.2743 ◽

2000 ◽

Vol 190 (1) ◽

pp. 128-143 ◽

Author(s):

P. Raybaud ◽

J. Hafner ◽

G. Kresse ◽

S. Kasztelan ◽

H. Toulhoat

Keyword(s):

Ab Initio ◽

Electronic Properties ◽

Density Functional ◽

Local Density ◽

Functional Study ◽

Density Functional Study ◽

Local Density Functional ◽

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Preliminary report on a local-density functional study of polysilane chains

International Journal of Quantum Chemistry ◽

10.1002/qua.560320780 ◽

1987 ◽

Vol 32 (S21) ◽

pp. 761-762 ◽

Author(s):

J. W. Mintmire

Keyword(s):

Preliminary Report ◽

Density Functional ◽

Local Density ◽

Functional Study ◽

Density Functional Study ◽

Local Density Functional

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All-electron local density functional study of metallic monolayers. II. Alkaline-earth metals

Journal of Physics F Metal Physics ◽

10.1088/0305-4608/14/3/013 ◽

1984 ◽

Vol 14 (3) ◽

pp. 681-690 ◽

Author(s):

E Wimmer

Keyword(s):

Density Functional ◽

Alkaline Earth ◽

Local Density ◽

Alkaline Earth Metals ◽

Functional Study ◽

Density Functional Study ◽

Local Density Functional

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Local Density Functional Study of Oxoiron(IV) Porphyrin Complexes and Their One-Electron Oxidized Derivatives. Axial Ligand Effects

The Journal of Physical Chemistry A ◽

10.1021/jp9632955 ◽

1997 ◽

Vol 101 (14) ◽

pp. 2692-2701 ◽

Author(s):

Jens Antony ◽

Michael Grodzicki ◽

Alfred X. Trautwein

Keyword(s):

Density Functional ◽

Local Density ◽

Axial Ligand ◽

Functional Study ◽

Density Functional Study ◽

Ligand Effects ◽

Local Density Functional

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Metal/conjugated polymer interfaces: A local density functional study of aluminum/polyene interactions

The Journal of Chemical Physics ◽

10.1063/1.466678 ◽

1994 ◽

Vol 100 (12) ◽

pp. 9258-9264 ◽

Author(s):

C. Fredriksson ◽

R. Lazzaroni ◽

J. L. Brédas ◽

A. Ouhlal ◽

A. Selmani

Keyword(s):

Conjugated Polymer ◽

Density Functional ◽

Local Density ◽

Functional Study ◽

Polymer Interfaces ◽

Density Functional Study ◽

Local Density Functional

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The harmonic force field of benzene. A local density functional study

The Journal of Chemical Physics ◽

10.1063/1.464983 ◽

1993 ◽

Vol 98 (6) ◽

pp. 4793-4804 ◽

Author(s):

Attila Bérces ◽

Tom Ziegler

Keyword(s):

Force Field ◽

Density Functional ◽

Local Density ◽

Functional Study ◽

Harmonic Force ◽

Density Functional Study ◽

Local Density Functional

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ChemInform Abstract: Local Density Functional Study of Copper Clusters: A Comparison Between Real Clusters, Model Surface Clusters, and the Actual Metal Surface.

10.1002/chin.199913001 ◽

2010 ◽

Vol 30 (13) ◽

pp. no-no

Author(s):

Xavier Crispin ◽

Christophe Bureau ◽

Victor Geskin ◽

Roberto Lazzaroni ◽

Jean-Luc Bredas

Keyword(s):

Metal Surface ◽

Density Functional ◽

Local Density ◽

Functional Study ◽

Model Surface ◽

Density Functional Study ◽

Copper Clusters ◽

Local Density Functional

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Charge separation and covalent bonding in metal oxide surfaces: A local density functional study on the MgO(001) surface

The Journal of Chemical Physics ◽

10.1063/1.467042 ◽

1994 ◽

Vol 100 (9) ◽

pp. 6826-6836 ◽

Author(s):

U. Birkenheuer ◽

J. C. Boettger ◽

N. Rösch

Keyword(s):

Metal Oxide ◽

Charge Separation ◽

Density Functional ◽

Local Density ◽

Covalent Bonding ◽

Functional Study ◽

Oxide Surfaces ◽

Density Functional Study ◽

Metal Oxide Surfaces ◽

Local Density Functional

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