Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology

Front Matter....Pages I-XV
Front Matter....Pages 1-1
The Potential Energy Surface in Molecular Quantum Mechanics....Pages 3-40
A Comment on the Question of Degeneracies in Quantum Mechanics....Pages 41-52
The Dirac Electron as a Massless Charge Spinning at Light Speed: Implications on Some Basic Physical Concepts....Pages 53-74
Some Biochemical Reflections on Information and Communication....Pages 75-98
Front Matter....Pages 99-99
Application of the Uniformly Charged Sphere Stabilization for Calculating the Lowest 1 S Resonances of H − ....Pages 101-118
Charge Transfer Rate Constants in Ion-Atom and Ion-Molecule Processes....Pages 119-129
Spin Torque and Zeta Force in Allene-Type Molecules....Pages 131-139
A Refined Quartic Potential Surface for S 0 Formaldehyde....Pages 141-160
Operator Perturbation Theory for Atomic Systems in a Strong DC Electric Field....Pages 161-177
Front Matter....Pages 179-179
Structural and Thermodynamic Properties of Au 2–58 Clusters....Pages 181-193
An Evaluation of Density Functional Theory for CO Adsorption on Pt(111)....Pages 195-210
Hydrogen in Light-Metal Cage Assemblies: Towards a Nanofoam Storage....Pages 211-220
A Theoretical Study on a Visible-Light Photo-Catalytic Activity in Carbon-Doped SrTiO 3 Perovskite....Pages 221-232
A Theoretical Study on Proton Conduction Mechanism in BaZrO 3 Perovskite....Pages 233-248
Molecular Theory of Graphene....Pages 249-284
Topological Mechanochemistry of Graphene....Pages 285-301
Theoretical Analysis of Phase-Transition Temperature of Hydrogen-Bonded Dielectric Materials Induced by H/D Isotope Effect....Pages 303-329
On Converse Piezoelectricity....Pages 331-348
Front Matter....Pages 349-349
Analysis of Water Molecules in the Hras-GTP and GDP Complexes with Molecular Dynamics Simulations....Pages 351-360
Bath Correlation Effects on Inelastic Charge Transport Through DNA Junctions....Pages 361-372
Back Matter....Pages 373-379