xii
Contents
Part III Clusters and Condensed Matter
10 Structural and Thermodynamic Properties of Au 2–58 Clusters . . . 181
Yi Dong, Michael Springborg, and Ingolf Warnke
11 An Evaluation of Density Functional Theory for CO Adsorption
on Pt(111) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 195
Yu-Wei Huang, Ren-Shiou Ke, Wei-Chang Hao, and Shyi-Long Lee
12 Hydrogen in Light-Metal Cage Assemblies: Towards a Nanofoam
Storage . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 211
Fedor Y. Naumkin and David J. Wales
13 A Theoretical Study on a Visible-Light Photo-Catalytic Activity in
Carbon-Doped SrTiO 3 Perovskite . . . . . . . . . . . . . . . . . . . 221
Taku Onishi
14 A Theoretical Study on Proton Conduction Mechanism in BaZrO 3
Perovskite . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 233
Taku Onishi and Trygve Helgaker
15 Molecular Theory of Graphene . . . . . . . . . . . . . . . . . . . . 249
E.F. Sheka
16 Topological Mechanochemistry of Graphene . . . . . . . . . . . . . 285
E.F. Sheka, V.A. Popova, and N.A. Popova
17 Theoretical Analysis of Phase-Transition Temperature of
Hydrogen-Bonded Dielectric Materials Induced by H/D
Isotope Effect . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 303
Takayoshi Ishimoto and Masanori Tachikawa
18 On Converse Piezoelectricity . . . . . . . . . . . . . . . . . . . . . 331
Michael Springborg, Bernard Kirtman, and Jorge Vargas
Part IV Structure and Processes in Biosystems
19 Analysis of Water Molecules in the Hras-GTP and GDP Complexes
with Molecular Dynamics Simulations . . . . . . . . . . . . . . . . 351
Takeshi Miyakawa, Ryota Morikawa, Masako Takasu, Akira Dobashi,
Kimikazu Sugimori, Kazutomo Kawaguchi, Hiroaki Saito, and Hidemi
Nagao
20 Bath Correlation Effects on Inelastic Charge Transport Through
DNA Junctions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 361
Tal Simon, Daria Brisker-Klaiman, and Uri Peskin
Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 373
Contents
Part III Clusters and Condensed Matter
10 Structural and Thermodynamic Properties of Au 2–58 Clusters . . . 181
Yi Dong, Michael Springborg, and Ingolf Warnke
11 An Evaluation of Density Functional Theory for CO Adsorption
on Pt(111) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 195
Yu-Wei Huang, Ren-Shiou Ke, Wei-Chang Hao, and Shyi-Long Lee
12 Hydrogen in Light-Metal Cage Assemblies: Towards a Nanofoam
Storage . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 211
Fedor Y. Naumkin and David J. Wales
13 A Theoretical Study on a Visible-Light Photo-Catalytic Activity in
Carbon-Doped SrTiO 3 Perovskite . . . . . . . . . . . . . . . . . . . 221
Taku Onishi
14 A Theoretical Study on Proton Conduction Mechanism in BaZrO 3
Perovskite . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 233
Taku Onishi and Trygve Helgaker
15 Molecular Theory of Graphene . . . . . . . . . . . . . . . . . . . . 249
E.F. Sheka
16 Topological Mechanochemistry of Graphene . . . . . . . . . . . . . 285
E.F. Sheka, V.A. Popova, and N.A. Popova
17 Theoretical Analysis of Phase-Transition Temperature of
Hydrogen-Bonded Dielectric Materials Induced by H/D
Isotope Effect . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 303
Takayoshi Ishimoto and Masanori Tachikawa
18 On Converse Piezoelectricity . . . . . . . . . . . . . . . . . . . . . 331
Michael Springborg, Bernard Kirtman, and Jorge Vargas
Part IV Structure and Processes in Biosystems
19 Analysis of Water Molecules in the Hras-GTP and GDP Complexes
with Molecular Dynamics Simulations . . . . . . . . . . . . . . . . 351
Takeshi Miyakawa, Ryota Morikawa, Masako Takasu, Akira Dobashi,
Kimikazu Sugimori, Kazutomo Kawaguchi, Hiroaki Saito, and Hidemi
Nagao
20 Bath Correlation Effects on Inelastic Charge Transport Through
DNA Junctions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 361
Tal Simon, Daria Brisker-Klaiman, and Uri Peskin
Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 373